lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)s1
InChIKey: ZTLMHGOWADYAHM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 194.28, ALogP 2.87, HBA 3, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C3=NS(=O)(=O)c4cc(Cl)ccc4N3)sc2C1
InChIKey: BPFHOVIJMQSTBH-DHSIGJKJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 608.15, ALogP 1.47, HBA 9, HBD 3, PSA 153.17, QED 0.46
Compound (SMILES): CN1Cc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3ccc4cc(Cl)ccc4c3)sc2C1
InChIKey: KDVKXSIMMKHVJO-SESVDKBCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 540.09, ALogP 3.68, HBA 6, HBD 2, PSA 94.64, QED 0.52
Compound (SMILES): CN1Cc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4ccc(Cl)cc4cn3)sc2C1
InChIKey: GZCKMZURFJCTJE-ZYSHUDEJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 541.08, ALogP 3.08, HBA 7, HBD 2, PSA 107.53, QED 0.51
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3nc(=O)c4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: JXTLYYJGXOUZGB-SOVGHPHASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 572.09, ALogP 1.81, HBA 8, HBD 3, PSA 140.39, QED 0.42
Compound (SMILES): CN1Cc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: AURBUEBIALGLQY-DOPJRALCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 529.07, ALogP 3.01, HBA 6, HBD 3, PSA 110.43, QED 0.47
Compound (SMILES): O=C(NO)c1cnc(N2CCN(C(/C=C/c3ccc(F)cc3)CO)CC2)nc1
InChIKey: UOEXMKBLKQPTKA-ZZXKWVIFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 387.42, ALogP 0.93, HBA 7, HBD 3, PSA 101.82, QED 0.5
Compound (SMILES): O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1
InChIKey: MUTBJZVSRNUIHA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 413.46, ALogP 1.26, HBA 7, HBD 2, PSA 115.73, QED 0.49
Compound (SMILES): Cc1cc(Nc2ccccc2)nc(NCc2ccc3c(c2)OCO3)n1
InChIKey: QOJABKVIGMJCHG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 334.38, ALogP 3.87, HBA 6, HBD 2, PSA 68.3, QED 0.74
Compound (SMILES): Cc1cc(Nc2ccccc2)nc(NCc2ccccc2)n1
InChIKey: JBMDCMXLJQREND-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.37, ALogP 4.14, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): Cc1cc(Nc2ccccc2)nc(NCc2ccccn2)n1
InChIKey: FHFLPMVCAWECFF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.36, ALogP 3.54, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3c(C)c(Br)ccc3o2)cc1
InChIKey: DGYCZWDYJSYRQN-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.32, ALogP 5.89, HBA 4, HBD 1, PSA 64.36, QED 0.41
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cccc(Cl)c3o2)cc1
InChIKey: RGQKKNUYLACUPL-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 392.84, ALogP 5.47, HBA 4, HBD 1, PSA 64.36, QED 0.49
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3c(C)c(C#N)ccc3o2)cc1
InChIKey: XRNPRNUNXHEGLC-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 397.43, ALogP 5, HBA 5, HBD 1, PSA 88.15, QED 0.51
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C(C)O)ccc3o2)cc1
InChIKey: OFJBRVPKOCARGK-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 402.45, ALogP 4.87, HBA 5, HBD 2, PSA 84.59, QED 0.48
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Br)cc(C)c3o2)cc1
InChIKey: GKBDNCLACVBDPJ-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 451.32, ALogP 5.89, HBA 4, HBD 1, PSA 64.36, QED 0.41
Compound (SMILES): Cc1cc2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2cc1Cl
InChIKey: CWLVQDVTYUTHEY-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.87, ALogP 5.78, HBA 4, HBD 1, PSA 64.36, QED 0.46
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(C)c3o2)cc1
InChIKey: JJEWIXRNUSUVRS-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 397.43, ALogP 5, HBA 5, HBD 1, PSA 88.15, QED 0.51
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3ccc(C#N)cc3o2)cc1
InChIKey: XWBGHXHQZBEHAI-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 383.41, ALogP 4.69, HBA 5, HBD 1, PSA 88.15, QED 0.54
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(C#N)c3o2)cc1
InChIKey: WDWJVMXBIZCHMC-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.42, ALogP 4.56, HBA 6, HBD 1, PSA 111.94, QED 0.52
Compound (SMILES): FC(F)(F)c1cc(Nc2ccccc2)nc(NCc2ccccn2)n1
InChIKey: XSMGYUFEEFFXKM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.33, ALogP 4.25, HBA 5, HBD 2, PSA 62.73, QED 0.72
Compound (SMILES): C=Cc1ccc2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1
InChIKey: XMYLEPRODCXXQY-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.44, ALogP 5.46, HBA 4, HBD 1, PSA 64.36, QED 0.48
Compound (SMILES): Cc1cc2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2cc1C#N
InChIKey: WJTCUVFUWXDBJQ-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 397.43, ALogP 5, HBA 5, HBD 1, PSA 88.15, QED 0.51
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cccc(C#N)c3o2)cc1
InChIKey: QTQFRTKUZBSFKJ-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 383.41, ALogP 4.69, HBA 5, HBD 1, PSA 88.15, QED 0.54
Compound (SMILES): C#Cc1ccc2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1
InChIKey: CLNVSOPSUDIYJS-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.42, ALogP 4.8, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: RHLAOVPNOGWMLY-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 358.4, ALogP 4.82, HBA 4, HBD 1, PSA 64.36, QED 0.56
Compound (SMILES): CSc1ccc2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1
InChIKey: VKPCANRWSTXKBH-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 404.49, ALogP 5.54, HBA 5, HBD 1, PSA 64.36, QED 0.43
Compound (SMILES): O=C(c1ccc(Nc2ccccc2)nc1)N1CCCCC1
InChIKey: AYYOBMISYJRENX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 3.45, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Cc1ccc(Nc2ccc(C(=O)N3CCCCC3)cn2)cc1
InChIKey: OKKVDDWFNZJYMK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 295.39, ALogP 3.76, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Cc1ccc(Nc2ncc(C(=O)N3CCCCC3)cc2Cl)cn1
InChIKey: ZVUJPFSWEVYLFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 330.82, ALogP 3.81, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): Cc1ccc(Nc2ncc(C(=O)N3CCCC[C@H]3C)cc2Cl)cn1
InChIKey: QNYQRZYDZSRQND-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 344.85, ALogP 4.2, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): O=C(c1ccc(Nc2ccc(Cl)cc2)nc1)N1CCCCCC1
InChIKey: DMKIFKKREMMAEC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 329.83, ALogP 4.49, HBA 3, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): O=C(c1ccc(NC2CCCCC2)nc1)N1CCCCC1
InChIKey: RALCKJQTZWQRLL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.41, ALogP 3.45, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): Cc1ccc(Nc2ccc(C(=O)N3CCCCC3)cn2)cn1
InChIKey: QRVCWZSQSJQWPT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 296.37, ALogP 3.15, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CC1CCCN(C(=O)c2cnc(Nc3ccc(Cl)cc3)c(Cl)c2)C1
InChIKey: AKRBCPCYMFKJLQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 364.28, ALogP 5, HBA 3, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): CCC1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: QABUURICQJOWID-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 358.87, ALogP 4.59, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CC1CCCN(C(=O)c2ccc(Nc3ccc(Cl)cc3)cc2)C1
InChIKey: NNRGYSYUKDMSDT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.84, ALogP 4.96, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1ccc(Nc2ncc(C(=O)N3CCCC(C)C3)cc2Cl)cn1
InChIKey: WGPFQCFVRYXRSD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 344.85, ALogP 4.05, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): Nc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2C1C=CC=C1
InChIKey: PFDRBOSPJOVHCV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.54, ALogP 6.11, HBA 6, HBD 2, PSA 85.41, QED 0.34
Compound (SMILES): O=C(c1ccc(Nc2ccccc2Cl)nc1)N1CCCCC1
InChIKey: WHKNNAYXAZUUKG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.8, ALogP 4.1, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): COc1ccc(Nc2ccc(C(=O)N3CCCCC3)cn2)cc1
InChIKey: MOWRNYHKJAZJGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 311.39, ALogP 3.46, HBA 4, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): CC[C@@H]1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: QABUURICQJOWID-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 358.87, ALogP 4.59, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): O=C(c1ccc(Nc2ccc(Cl)cc2)nc1)N1CCCCCCC1
InChIKey: HYIPRKOLBSYAEF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 343.86, ALogP 4.88, HBA 3, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): CC1CCCN(C(=O)c2ccc(Oc3ccc(Cl)cc3)nc2)C1
InChIKey: NNNJVJVIKPMCSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.82, ALogP 4.4, HBA 3, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): Nc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CC(=O)O
InChIKey: GTYGWZPPLHEGPU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 440.49, ALogP 4.52, HBA 7, HBD 3, PSA 122.71, QED 0.37
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2ccc(Cl)cc2)nc1
InChIKey: UEKPAIMMZMCKSL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 303.79, ALogP 3.96, HBA 3, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): CCC1CCCN(C(=O)c2cnc(Nc3ccc(C)nc3)c(Cl)c2)C1
InChIKey: LGCIZDYPKPLDMP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.87, ALogP 4.44, HBA 4, HBD 1, PSA 58.12, QED 0.88
Compound (SMILES): CCCC1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: JFVQMYLXIIQSQB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 372.9, ALogP 4.98, HBA 4, HBD 1, PSA 58.12, QED 0.8
Compound (SMILES): O=C(c1ccc(Nc2cccc(Cl)c2)nc1)N1CCCCC1
InChIKey: XNDWKUXGHHKXDO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.8, ALogP 4.1, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): CC(C)n1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: PHVKYRWCTDTIMS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 424.53, ALogP 6.02, HBA 6, HBD 2, PSA 85.41, QED 0.36
Compound (SMILES): O=C(c1ccc(Nc2ccc(Cl)c(Cl)c2)nc1)N1CCCCC1
InChIKey: NRZWXXWVWVMCFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.25, ALogP 4.76, HBA 3, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): COc1cc(C(=O)N2CCCCC2)cnc1Nc1ccc(Cl)cc1
InChIKey: FTLHBVVHYHDGPW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 345.83, ALogP 4.11, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): CCCCC1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: UJXARZKVVMYUID-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 386.93, ALogP 5.37, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): O=C(c1ccc(Nc2ccc(Cl)cn2)nc1)N1CCCCC1
InChIKey: CIFWMJLWEDHFFC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.79, ALogP 3.5, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CCCC1CCCN(C(=O)c2cnc(Nc3ccc(C)nc3)c(Cl)c2)C1
InChIKey: SZTSAJHGMRUJJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 372.9, ALogP 4.83, HBA 4, HBD 1, PSA 58.12, QED 0.82
Compound (SMILES): CN(c1ccc(Cl)cc1)c1ccc(C(=O)N2CCCCC2)cn1
InChIKey: HTAYZRRTDBVFOA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.83, ALogP 4.13, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CC1CCCCN1C(=O)c1ccc(Nc2ccc(Cl)cc2)nc1
InChIKey: VRZZJZNRDAOZGS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 329.83, ALogP 4.49, HBA 3, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): O=C(c1ccc(Nc2ccc(F)cc2)nc1)N1CCCCC1
InChIKey: WNZFPXNGHPRJBI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 299.35, ALogP 3.59, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): CC1CCCN(C(=O)c2ccc(Nc3ccc(Cl)cc3)nn2)C1
InChIKey: PLTCCMAGILPQDB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 330.82, ALogP 3.75, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): CC[C@@H]1CCCN(C(=O)c2cnc(Nc3ccc(C)nc3)c(Cl)c2)C1
InChIKey: LGCIZDYPKPLDMP-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.87, ALogP 4.44, HBA 4, HBD 1, PSA 58.12, QED 0.88
Compound (SMILES): CC1CCCN(C(=O)c2ccc(Nc3ccc(Cl)cc3)nc2)C1
InChIKey: DYAMDVYBLGVRFS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 329.83, ALogP 4.35, HBA 3, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): CC1CCCN(C(=O)c2cnc(Nc3ccc(Cl)cc3)nc2)C1
InChIKey: SELOANINQSRULN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 330.82, ALogP 3.75, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): CC[C@H]1CCCN(C(=O)c2cnc(Nc3ccc(C)nc3)c(Cl)c2)C1
InChIKey: LGCIZDYPKPLDMP-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.87, ALogP 4.44, HBA 4, HBD 1, PSA 58.12, QED 0.88
Compound (SMILES): O=C(c1ccc(Nc2ccc(Cl)cc2)nc1)N1CCCCC1
InChIKey: AGWSNYOZTIPZLY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 315.8, ALogP 4.1, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): CC1CCN(C(=O)c2ccc(Nc3ccc(Cl)cc3)nc2)CC1
InChIKey: ARKOFPWBWBXGLK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 329.83, ALogP 4.35, HBA 3, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(Nc2ccc(Cl)cc2)nc1
InChIKey: KYQCZUCRRROXFL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.83, ALogP 4.54, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): O=C(c1cnc(Nc2ccc(Cl)cc2)cn1)N1CCCCC1
InChIKey: GOYWCJLRVTYWSD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.79, ALogP 3.5, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Cc1cccc(Nc2ccc(C(=O)N3CCCCC3)cn2)n1
InChIKey: SXMKKNTZYSBWMK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 3.15, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CC1CCCN(C(=O)c2cc(Nc3ccc(Cl)cc3)n[nH]2)C1
InChIKey: RHVYRXNLGSDCED-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.81, ALogP 3.68, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): Cc1ccc(Nc2ncc(C(=O)N3CCCC[C@@H]3C)cc2Cl)cn1
InChIKey: QNYQRZYDZSRQND-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.85, ALogP 4.2, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): Nc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CCC(=O)O
InChIKey: VLYGLHMZWHBDED-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.52, ALogP 4.91, HBA 7, HBD 3, PSA 122.71, QED 0.34
Compound (SMILES): CC[C@H]1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: QABUURICQJOWID-INIZCTEOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 358.87, ALogP 4.59, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): NC(=O)CCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: ZVWDYPREWNIILN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 453.53, ALogP 4.31, HBA 7, HBD 3, PSA 128.5, QED 0.36
Compound (SMILES): O=C(c1ccc(Nc2ccc(Cl)cc2)nc1)N1CCCC1
InChIKey: LFBQSYAXEGJIAR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 assessed as inhibition of glutamate-induced elevation of intracellular calcium concentration
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 301.78, ALogP 3.71, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): CN1CCC[C@@H](C(=O)Nc2ccc(-n3cc4cc(F)cc(C(N)=O)c4n3)cc2F)C1
InChIKey: ZEOHIMOPXHSCLJ-GFCCVEGCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.43, ALogP 2.68, HBA 5, HBD 2, PSA 93.25, QED 0.69
Compound (SMILES): NC(=O)c1cc(F)cc2cn(-c3ccc(NC(=O)C4CNC4)c(F)c3)nc12
InChIKey: YXENENUCTAXERH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 371.35, ALogP 1.56, HBA 5, HBD 3, PSA 102.04, QED 0.65
Compound (SMILES): CN1CC(C(=O)Nc2ccc(-n3cc4cc(F)cc(C(N)=O)c4n3)cc2F)C1
InChIKey: NYKJRMYPHXXYDN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 385.37, ALogP 1.9, HBA 5, HBD 2, PSA 93.25, QED 0.72
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccccc3)nc12
InChIKey: MWXFYWRQDSMARJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by SPA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 237.26, ALogP 2.12, HBA 3, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)C2
InChIKey: ZIWTXPWHTXLQTF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of human recombinant PTPbeta
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 856.63, ALogP 6.06, HBA 8, HBD 10, PSA 289.04, QED 0.06
Compound (SMILES): O=P(O)(O)Cc1cc2c(O)c(c1)Cc1cc(CP(=O)(O)O)cc(c1O)Cc1cc(CP(=O)(O)O)cc(c1O)Cc1cc(CP(=O)(O)O)cc(c1O)C2
InChIKey: HXGDFDVLRPRMJW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of human recombinant PTPbeta
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 800.52, ALogP 3.9, HBA 8, HBD 12, PSA 311.04, QED 0.1
Compound (SMILES): O=P(O)(O)Cc1cc2c(O)c(c1)Sc1cc(CP(=O)(O)O)cc(c1O)Sc1cc(CP(=O)(O)O)cc(c1O)Sc1cc(CP(=O)(O)O)cc(c1O)S2
InChIKey: RSFUXGSZQIRKIU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of human recombinant PTPbeta
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 872.68, ALogP 6.14, HBA 12, HBD 12, PSA 311.04, QED 0.08
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIKey: VCFWCXCSQNOFRX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of recombinant full length PTP1B (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol by Lineweaver-Burk plot analysis
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 682.64, ALogP 6.71, HBA 6, HBD 6, PSA 173.98, QED 0.09
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1ccc(Br)cc1
InChIKey: PVEJMVVRBFYQAK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 385.26, ALogP 2.86, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: RBPSUSGZEBUPLW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.49, ALogP 3.68, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): N#Cc1ccc(CC(=O)N2CCc3cccc4c3C2CNC4=O)cc1
InChIKey: BFDSPWGICSDYBD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 331.38, ALogP 1.97, HBA 3, HBD 1, PSA 73.2, QED 0.91
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1ccccn1
InChIKey: MKLQBCOPDOCXHS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 307.35, ALogP 1.49, HBA 3, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1ccncc1
InChIKey: CBCKZQJVGZGJSZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 307.35, ALogP 1.49, HBA 3, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): Clc1cccc(-c2ccc(NC3CCOCC3)nn2)c1Cl
InChIKey: KTNOERNSGGRPNE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 324.21, ALogP 4.04, HBA 4, HBD 1, PSA 47.04, QED 0.93
Compound (SMILES): Clc1ccccc1-c1ccc(N2CCOCC2)nn1
InChIKey: CESQFNDENJVVBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 275.74, ALogP 2.63, HBA 4, HBD 0, PSA 38.25, QED 0.84
Compound (SMILES): Cc1ccccc1-c1ccc(N2CCOCC2)nn1
InChIKey: UTJHKVSSIAKLDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.32, ALogP 2.29, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc(N2CCOCC2)nn1
InChIKey: MLIUFQYSJQPLPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 309.29, ALogP 3, HBA 4, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): COc1ccccc1-c1ccc(N2CCOCC2)nn1
InChIKey: RILJIDLLBYNRJX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.32, ALogP 1.99, HBA 5, HBD 0, PSA 47.48, QED 0.85
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1ccc(N2CCOCC2)nn1
InChIKey: ZGRCLYSCHUCQID-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 325.29, ALogP 2.88, HBA 5, HBD 0, PSA 47.48, QED 0.87
Compound (SMILES): CC(C)c1nc2c(C(F)(F)F)cccn2c1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIKey: VVKWAMAHKACEKF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 458.51, ALogP 6.21, HBA 4, HBD 0, PSA 51.44, QED 0.37
Compound (SMILES): CC(C)c1nc2c(C(F)(F)F)cccn2c1-c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: ZNCGVAYTSJUTKZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha LBD
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.51, ALogP 6.21, HBA 4, HBD 0, PSA 51.44, QED 0.37
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5cc(F)ccc45)cnc3-c3ccoc3)cc12
InChIKey: ZOIKPWQCQBPTJF-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human BT474 cells assessed as phosphorylation of GSK3
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 481.53, ALogP 5.76, HBA 5, HBD 3, PSA 105.75, QED 0.27
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5c(F)cccc45)cnc3-c3ccoc3)cc12
InChIKey: QSOVJRDSOIJUES-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human BT474 cells assessed as phosphorylation of GSK3
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 481.53, ALogP 5.76, HBA 5, HBD 3, PSA 105.75, QED 0.27
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ncccc45)cnc3-c3ccoc3)cc12
InChIKey: FJMIJFHXLDAZDQ-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human BT474 cells assessed as phosphorylation of GSK3
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 464.53, ALogP 5.02, HBA 6, HBD 3, PSA 118.64, QED 0.31
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccncc45)cnc3-c3ccoc3)cc12
InChIKey: MFRVBNSUIBWIRX-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length AKT1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.53, ALogP 5.02, HBA 6, HBD 3, PSA 118.64, QED 0.31
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2[nH]nc(C)c2c1
InChIKey: NNIFDNQGXRCFDV-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 492.58, ALogP 5.51, HBA 6, HBD 4, PSA 131.77, QED 0.23
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2c1
InChIKey: NANAONFNJKBZQE-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 493.57, ALogP 4.91, HBA 7, HBD 4, PSA 144.66, QED 0.25
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: CMPFTOKTVXYPFY-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 494.56, ALogP 4.3, HBA 8, HBD 4, PSA 157.55, QED 0.26
Compound (SMILES): NC(=O)Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: IKXZRKVEHRWQFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cells by GTPgammaS binding assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 472.38, ALogP 4, HBA 5, HBD 2, PSA 93.25, QED 0.57
Compound (SMILES): N=C(N)Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NTBCKEBLAKIMOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cells by GTPgammaS binding assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 471.39, ALogP 4.46, HBA 5, HBD 3, PSA 100.03, QED 0.37
Compound (SMILES): N=C(Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1)NO
InChIKey: QJUDXSNINJURLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cells by GTPgammaS binding assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 487.39, ALogP 4.48, HBA 6, HBD 4, PSA 106.27, QED 0.23
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1cccnc1
InChIKey: AOLFJVDCFAXDOZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 307.35, ALogP 1.49, HBA 3, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): Cc1csc(CC(=O)N2CCc3cccc4c3C2CNC4=O)n1
InChIKey: BIEHYKHVCMIZHI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 327.41, ALogP 1.86, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): Cc1c(CC(=O)N2CCc3cccc4c3C2CNC4=O)sc2ccccc12
InChIKey: APLPMDTYLNNONS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.48, ALogP 3.62, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)CCc1cnccn1
InChIKey: GFHLWWHOLUWZLZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 322.37, ALogP 1.28, HBA 4, HBD 1, PSA 75.19, QED 0.92
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)CCn1cnc2ccccc21
InChIKey: FGLHZNPVUKEYLX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 360.42, ALogP 2.3, HBA 4, HBD 1, PSA 67.23, QED 0.78
Compound (SMILES): FC(F)(F)c1cccc(-c2ccc(N3CCOCC3)nn2)c1
InChIKey: NIUCDCBDSIYVDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.29, ALogP 3, HBA 4, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): Cc1cccc(-c2ccc(N3CCOCC3)nn2)c1C
InChIKey: KGIVZCVESJPSLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 269.35, ALogP 2.6, HBA 4, HBD 0, PSA 38.25, QED 0.84
Compound (SMILES): FC(F)(F)c1cccc(-c2ccc(N3CCOCC3)nn2)c1C(F)(F)F
InChIKey: QKSTVKQKJHYJSK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.29, ALogP 4.02, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): Clc1ccc(Cl)c(-c2ccc(N3CCOCC3)nn2)c1
InChIKey: PEALZKZJBCMCNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 310.18, ALogP 3.29, HBA 4, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): Clc1cc(Cl)c(Cl)c(-c2ccc(N3CCOCC3)nn2)c1
InChIKey: RGJSGEMQPCNEHI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 344.63, ALogP 3.94, HBA 4, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): Clc1ccc(-c2ccc(N3CCOCC3)nn2)c(Cl)c1
InChIKey: CHNPMCFXXVBMQY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 310.18, ALogP 3.29, HBA 4, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CCC(NS(=O)(=O)C(F)(F)F)C1
InChIKey: SRIRFCAJHZJRPK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 550.96, ALogP 2.51, HBA 6, HBD 1, PSA 117.69, QED 0.55
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](NS(=O)(=O)C(F)(F)F)CC1)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
InChIKey: CGGOQLAKOPWMIE-OKILXGFUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 579.01, ALogP 3.34, HBA 6, HBD 2, PSA 126.48, QED 0.49
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](NS(=O)(=O)C(F)(F)F)CC1)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
InChIKey: CGGOQLAKOPWMIE-HDJSIYSDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 579.01, ALogP 3.34, HBA 6, HBD 2, PSA 126.48, QED 0.49
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CNS(=O)(=O)C(F)(F)F)CC1)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
InChIKey: QMVNUXMTYSTQHT-CTYIDZIISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 593.04, ALogP 3.59, HBA 6, HBD 2, PSA 126.48, QED 0.45