lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)[C@@H]1CCN1
InChIKey: IADUEWIQBXOCDZ-VKHMYHEASA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 101.11, ALogP -0.57, HBA 2, HBD 2, PSA 49.33, QED 0.46
Compound (SMILES): CC1(C)CCC[C@]2(C)C3=CC4=CC(=O)C(=O)C=C4O[C@@]3(C)CC[C@@H]12
InChIKey: QLFLHSQZFRDPFM-YYWHXJBOSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human platelet N-terminal His6-tagged 12-lipoxygenase by UV-vis spectrometry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 326.44, ALogP 4.29, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccccc1
InChIKey: YAGRPHZXEPGAOZ-DHZHZOJOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3404.64 nM (pChEMBL 5.46999979019165)
Descriptors: MW 239.27, ALogP 3.04, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): CC(C)=CCC[C@@]1(C)CCC[C@]2(C)[C@H](Cc3cc(C(=O)O)ccc3O)C(C)=CC[C@@H]12
InChIKey: IIMZFSAVKIVVHG-PPKJMBTNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human N-terminal His6-tagged 5-lipoxygenase arachidonic acid by UV-vis spectrometry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 410.6, ALogP 7.16, HBA 2, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): O=C(c1ccc(Oc2ccc(Cl)cc2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: AHYIQKYLWZRVTE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 385.9, ALogP 4.23, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N4CCOCC4)cc3)sc12
InChIKey: VOHBXKQITRPFQM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 482.56, ALogP 3.4, HBA 7, HBD 1, PSA 101.07, QED 0.58
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N4CCCCC4)cc3)sc12
InChIKey: UUQDXDINAPCENI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 480.59, ALogP 4.56, HBA 6, HBD 1, PSA 91.84, QED 0.56
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(-n4cccn4)cc3)sc12
InChIKey: DCTGLEXAQPOGSB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 435.51, ALogP 4.12, HBA 7, HBD 1, PSA 89.35, QED 0.49
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(-n4cnnn4)cc3)sc12
InChIKey: MUHRVLKUZLOTCU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 437.49, ALogP 2.91, HBA 9, HBD 1, PSA 115.13, QED 0.49
Compound (SMILES): C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: GMBQZIIUCVWOCD-WWASVFFGSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.65, ALogP 5.79, HBA 3, HBD 1, PSA 38.69, QED 0.54
Compound (SMILES): O=C(c1ccc(Oc2ccc(F)cc2)cn1)N1CCCN(C2CCC2)CC1
InChIKey: CYZQWEFZTAKFND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 369.44, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(-n4ccnc4)cc3)sc12
InChIKey: HBQYNPRCIYIAKY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 435.51, ALogP 4.12, HBA 7, HBD 1, PSA 89.35, QED 0.49
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(CN4CCCC4=O)cc3)sc12
InChIKey: DLTPQCCVNJKPLX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 466.56, ALogP 4.05, HBA 6, HBD 1, PSA 91.84, QED 0.57
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(CN(C)S(C)(=O)=O)cc3)sc12
InChIKey: BRNRRMOSNLXPPS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 490.61, ALogP 3.32, HBA 7, HBD 1, PSA 108.91, QED 0.52
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)sc12
InChIKey: SVHRQWMVLCYEQP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 462.55, ALogP 3.3, HBA 7, HBD 2, PSA 117.7, QED 0.56
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc12
InChIKey: UNLGWYRVPNGNSX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 427.48, ALogP 3.72, HBA 7, HBD 1, PSA 97.83, QED 0.6
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C#N)cc3)sc12
InChIKey: WJTHCQYQRQIGRZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.46, ALogP 3.8, HBA 6, HBD 1, PSA 95.32, QED 0.71
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(S(C)(=O)=O)cc3)sc12
InChIKey: JIBPVUZCHLCLJB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 447.54, ALogP 3.33, HBA 7, HBD 1, PSA 105.67, QED 0.62
Compound (SMILES): CCN(C(C)=O)c1ccc(Cl)c2nc(NC(=O)c3ccc(F)cc3)sc12
InChIKey: KGBLJFJGFJLOTH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.86, ALogP 4.71, HBA 4, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): COc1ccc(N(CC(=O)N(C)C)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: QONQGZZBFPEGKF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 444.49, ALogP 3.14, HBA 6, HBD 1, PSA 91.84, QED 0.63
Compound (SMILES): NCc1ccc(-c2cn3c(-c4cn[nH]c4)cnc3cn2)cc1
InChIKey: HRKWURYEAYZSRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 290.33, ALogP 2.25, HBA 5, HBD 2, PSA 84.89, QED 0.61
Compound (SMILES): OCc1ccc(-c2cn3c(-c4cn[nH]c4)cnc3cn2)cc1
InChIKey: ZGXOIUFSZFXEMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 291.31, ALogP 2.28, HBA 5, HBD 2, PSA 79.1, QED 0.61
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)cc1
InChIKey: ANZFBALHOWVGKN-GYHWCHFESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of N-terminal 6His-tagged human aldose reductase expressed in Escherichia coli BL21(DE3) mediated NADPH linked pyridine-3-aldehyde reduction
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 387.4, ALogP 4.03, HBA 6, HBD 2, PSA 96.95, QED 0.55
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)c(OC)c1
InChIKey: VFTQMEMIHPBYLO-BZZOAKBMSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of N-terminal 6His-tagged human aldose reductase expressed in Escherichia coli BL21(DE3) mediated NADPH linked pyridine-3-aldehyde reduction
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 417.42, ALogP 4.04, HBA 7, HBD 2, PSA 106.18, QED 0.51
Compound (SMILES): CNC(=O)CN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12
InChIKey: DAXCTLWNTAQWQH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 430.46, ALogP 2.8, HBA 6, HBD 2, PSA 100.63, QED 0.63
Compound (SMILES): COc1ccc(N(CC(N)=O)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: JKXHAENXOVUHKC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 416.43, ALogP 2.53, HBA 6, HBD 2, PSA 114.62, QED 0.64
Compound (SMILES): COc1ccc(N(CC(=O)O)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: UTQKJKIHVKWBOE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 417.42, ALogP 3.13, HBA 6, HBD 2, PSA 108.83, QED 0.64
Compound (SMILES): COC(=O)CN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12
InChIKey: RCKXKZDSVASWIU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.45, ALogP 3.22, HBA 7, HBD 1, PSA 97.83, QED 0.6
Compound (SMILES): COCCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12
InChIKey: XNZCLYWXYVRFOT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 417.46, ALogP 3.7, HBA 6, HBD 1, PSA 80.76, QED 0.63
Compound (SMILES): COc1ccc(OC)c(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)c1
InChIKey: ZUULNQQNTCHGJQ-BZZOAKBMSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of N-terminal 6His-tagged human aldose reductase expressed in Escherichia coli BL21(DE3) mediated NADPH linked pyridine-3-aldehyde reduction
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 417.42, ALogP 4.04, HBA 7, HBD 2, PSA 106.18, QED 0.51
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2cccc(C)n2)cc1OC
InChIKey: FLCMSIBUTPDBOT-LCUIJRPUSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of N-terminal 6His-tagged human aldose reductase expressed in Escherichia coli BL21(DE3) mediated NADPH linked pyridine-3-aldehyde reduction
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 431.45, ALogP 4.34, HBA 7, HBD 2, PSA 106.18, QED 0.49
Compound (SMILES): O=C1C=CCC(/C=C/c2ccccc2)O1
InChIKey: RLGHFVLWYYVMQZ-MDZDMXLPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 200.24, ALogP 2.57, HBA 2, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): COc1ccc(N(CCCO)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: RJTRMSNBKWKEKF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 417.46, ALogP 3.43, HBA 6, HBD 2, PSA 91.76, QED 0.61
Compound (SMILES): COc1ccc(N(CCO)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: PPUQSIDWHRUZSE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 403.44, ALogP 3.04, HBA 6, HBD 2, PSA 91.76, QED 0.66
Compound (SMILES): COc1ccc(N(C(C)=O)C(F)F)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: KUJIOLYBGGCRQG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 409.39, ALogP 4.27, HBA 5, HBD 1, PSA 71.53, QED 0.64
Compound (SMILES): COc1ccc(N(CC(F)(F)F)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: UEYWQYSHTMYHJS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 441.41, ALogP 4.61, HBA 5, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): c1n[nH]cc1-c1cnc2ncc(-c3cn[nH]c3)n2c1
InChIKey: IWEUEANCBZFPCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 251.25, ALogP 1.51, HBA 5, HBD 2, PSA 87.55, QED 0.56
Compound (SMILES): COc1ccc(N(CC(C)C)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: VEVYGWIJJVCOCH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 415.49, ALogP 4.71, HBA 5, HBD 1, PSA 71.53, QED 0.63
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12
InChIKey: HHAUAECIUWZNID-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 387.44, ALogP 4.07, HBA 5, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): COc1ccc(N(C)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: NOVSCPBZVDJFFX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 373.41, ALogP 3.68, HBA 5, HBD 1, PSA 71.53, QED 0.76
Compound (SMILES): COc1ccc(NC(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: BAHHPLVRJISHAN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 359.38, ALogP 3.65, HBA 5, HBD 2, PSA 80.32, QED 0.75
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cc[nH]c3)sc12
InChIKey: DJACUMHEINQBQI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 358.42, ALogP 3.26, HBA 5, HBD 2, PSA 87.32, QED 0.73
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(C)c3)sc12
InChIKey: FMPFRHFXEJRKAA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 373.44, ALogP 2.66, HBA 7, HBD 1, PSA 89.35, QED 0.74
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(C(F)(F)F)c4)c3)sc12
InChIKey: CEABWOSUDRMZCJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 517.53, ALogP 5.19, HBA 7, HBD 1, PSA 89.35, QED 0.36
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(F)c4)c3)sc12
InChIKey: PSNVIISERJCVSC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.53, ALogP 4.31, HBA 7, HBD 1, PSA 89.35, QED 0.44
Compound (SMILES): c1ccc2c(-c3cnc4cnc(-c5cn[nH]c5)cn34)c[nH]c2c1
InChIKey: ZCWUDZOATSSBCE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta at 10 uM by mobility shift assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 300.32, ALogP 3.27, HBA 4, HBD 2, PSA 74.66, QED 0.53
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3Cl)CC2)ncc1Br
InChIKey: FSWQPMBPANILIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 605.95, ALogP 4.9, HBA 8, HBD 2, PSA 134.23, QED 0.39
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1ccccc1
InChIKey: BHKPHCKISVSDGV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 249.27, ALogP 3.45, HBA 3, HBD 0, PSA 39.19, QED 0.52
Compound (SMILES): O=S(=O)(Oc1cccc2cccnc12)c1ccccc1
InChIKey: AHNVDMNIJVXKML-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.32, ALogP 3, HBA 4, HBD 0, PSA 56.26, QED 0.69
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3Cl)CC2)ncc1Br
InChIKey: XDNJNMGRILDNGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 569.89, ALogP 5.35, HBA 7, HBD 2, PSA 117.16, QED 0.39
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(=O)O)cc3Cl)CC2)ncc1Br
InChIKey: ACDHMYCDBLZDSM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 570.88, ALogP 5.95, HBA 7, HBD 2, PSA 111.37, QED 0.36
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2CN(c2ncc4ccc(F)cc4n2)CC3)c1
InChIKey: NWJKCXUCJNGHMP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R by FLIPR assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCC3CCC(C2)N3c2ncc3ccc(F)cc3n2)c1
InChIKey: LYSXRGSKWCNKHT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1R
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): O=C(Nc1nccs1)c1ccc([N+](=O)[O-])cc1
InChIKey: SXVKIMCWFQAXPM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.25, ALogP 2.3, HBA 5, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: SGRNBEGQBHHKMY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.4
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CC[C@@H]2CN(c2ncc4ccc(F)cc4n2)C3)c1
InChIKey: HOYBQVJXWRSLLT-FXAWDEMLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1R
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 457.51, ALogP 3.4, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CC[C@H]2CN(c2ncc4ccc(F)cc4n2)C3)c1
InChIKey: HOYBQVJXWRSLLT-XLIONFOSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1R
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 457.51, ALogP 3.4, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@@H]3CC[C@H]2CN3c2ncc3ccc(F)cc3n2)c1
InChIKey: VLRGMTITSWMHEW-PMACEKPBSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1R
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CC[C@@H]2CN3c2ncc3ccc(F)cc3n2)c1
InChIKey: VLRGMTITSWMHEW-WOJBJXKFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1R
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CC[C@@H]2CCN3c2ncc3ccc(F)cc3n2)c1
InChIKey: DVESWXHEJYNRLH-WOJBJXKFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1R
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CC[C@H]2CCN3c2ncc3ccc(F)cc3n2)c1
InChIKey: DVESWXHEJYNRLH-PMACEKPBSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1R
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): O=C(c1ccc(Oc2cccc(F)c2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: TYYPWLNLMMRCKN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 369.44, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: JNSKQYZFEVKYDB-UVMMSNCQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Displacement of [125I]-RANTES from CCR5 in mouse NIH/3T3 cells after 1 hr
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 590.72, ALogP 4.72, HBA 7, HBD 1, PSA 116.46, QED 0.24
Compound (SMILES): O=C(c1ccc(Oc2ccc(F)cc2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: IQOWHZHNGJXGHG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 369.44, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): N#Cc1cccc(Oc2ccc(C(=O)N3CCCN(C4CCC4)CC3)cn2)c1
InChIKey: WWZNPNMHGHEVNB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 376.46, ALogP 3.45, HBA 5, HBD 0, PSA 69.46, QED 0.82
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: RJCAOGYBDXETJS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 0.2692 nM (pChEMBL 9.569999694824219)
Descriptors: MW 351.45, ALogP 3.57, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccnn3C)sc12
InChIKey: CPBGMRFHFZVCLS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.44, ALogP 2.66, HBA 7, HBD 1, PSA 89.35, QED 0.74
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WVNNVFIQARDNCG-SXACLTSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 1381.65
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VEMKPSHWNYIGPG-OHNIKRKESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1507.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC1=O
InChIKey: YCEIOOXEUSAMIZ-RUJSPISNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1385.94
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CSSC[C@@H](N)C1=O
InChIKey: OYHTUAKSBPLZSH-LTIDWATBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1358.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CSSC[C@@H](N)C1=O
InChIKey: YDLLMSIGAKQIBS-KENXXWGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1408.64
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TVINVHGLLFLSBP-XDVIOIQHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1419.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZUUGDHAKGUQZKD-IDLZVHLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1457.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZZVLKHHSRQKCEV-DVZSIOPJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1507.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AHRZYQWKXXBNHK-UGUSKUCGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1535.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JMDKMESJXNSGPX-PVDMSZGWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1478.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NENKRICCIWXRGU-KGPNUUHGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1450.67
Compound (SMILES): CCCn1c(=O)[nH]c2cc(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)[nH]c2c1=O
InChIKey: RJEUVUWMGWNOOY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 436.44, ALogP 3.25, HBA 5, HBD 3, PSA 108.98, QED 0.41
Compound (SMILES): O=C(c1ccc(Oc2ccc(Cl)c(Cl)c2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: HMNMEBGQBBJDKL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 420.34, ALogP 4.88, HBA 4, HBD 0, PSA 45.67, QED 0.71
Compound (SMILES): O=C(c1ccc(Oc2cccc(Cl)c2)nc1)N1CCCN(C2CC2)CC1
InChIKey: SASIOZSVIDJSAI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 371.87, ALogP 3.84, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): O=C(c1ccc(Oc2cccc(Cl)c2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: HWQIIVFZLJEVAL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.9, ALogP 4.23, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N4CCCC4)cc3)sc12
InChIKey: TZKGKCWVAXFPRZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 466.56, ALogP 4.17, HBA 6, HBD 1, PSA 91.84, QED 0.59
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)NC)cc3)sc12
InChIKey: QMZCIVSHZATIOB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 426.5, ALogP 3.29, HBA 6, HBD 2, PSA 100.63, QED 0.63
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N4CCN(C)CC4)cc3)sc12
InChIKey: BOVYXBFNECREEB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 495.61, ALogP 3.32, HBA 7, HBD 1, PSA 95.08, QED 0.56
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N(C)CCOC)cc3)sc12
InChIKey: UCBVQPRPUKKIOI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 484.58, ALogP 3.65, HBA 7, HBD 1, PSA 101.07, QED 0.5
Compound (SMILES): COc1cc(OCc2nc(-c3ccc(Br)cc3)no2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIKey: QRQUDLPTEVGJQX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 538.36, ALogP 3.63, HBA 9, HBD 1, PSA 117.17, QED 0.35
Compound (SMILES): c1ccc(CC2CNCCN2c2ccc3[nH]ccc3c2)cc1
InChIKey: KOPIUBJLSUXFHC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-Citalopram from SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 291.4, ALogP 3.19, HBA 2, HBD 2, PSA 31.06, QED 0.78
Compound (SMILES): c1ccc(CC2CNCCN2c2ccccc2)cc1
InChIKey: UGNWXJYZJYLNRT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-Citalopram from SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 252.36, ALogP 2.71, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CNc1ccc(N2CCNCC2Cc2ccccc2)cc1
InChIKey: AMKBEJSLPSMHMK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-Citalopram from SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 281.4, ALogP 2.75, HBA 3, HBD 2, PSA 27.3, QED 0.9
Compound (SMILES): Clc1ccc(N2CCNCC2Cc2ccccc2)cc1Cl
InChIKey: RVOPEWUULYWWBF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-Citalopram from SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 321.25, ALogP 4.01, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): Cn1ccc2cc(N3CCNCC3Cc3ccccc3)ccc21
InChIKey: UKQYNWZANZHZLT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-Citalopram from SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 305.43, ALogP 3.2, HBA 3, HBD 1, PSA 20.2, QED 0.8
Compound (SMILES): NC(=O)c1c[nH]c2ccc(N3CCNCC3Cc3ccccc3)cc12
InChIKey: QSIIURGKHNVJBN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-Citalopram from SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 334.42, ALogP 2.29, HBA 3, HBD 3, PSA 74.15, QED 0.69
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1Br
InChIKey: NPPGPCZJIKXPNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 570.51, ALogP 5, HBA 8, HBD 1, PSA 108.21, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3Cl)CC2)n1
InChIKey: AETWZMHUXWRPAH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 526.06, ALogP 4.89, HBA 8, HBD 1, PSA 108.21, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3Cl)CC2)ncc1Br
InChIKey: IGBORPMTTHEACU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 604.96, ALogP 5.65, HBA 8, HBD 1, PSA 108.21, QED 0.37
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3Cl)CC2)n1
InChIKey: WNAQTQAFQRRPDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 527.05, ALogP 4.13, HBA 8, HBD 2, PSA 134.23, QED 0.47
Compound (SMILES): NC(=O)c1cc2cc(N3CCNCC3Cc3ccccc3)ccc2[nH]1
InChIKey: WBGRUPCVVLWKNH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-Citalopram from SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 334.42, ALogP 2.29, HBA 3, HBD 3, PSA 74.15, QED 0.69
Compound (SMILES): COc1cc(N2CCNCC2Cc2ccccc2)cc2cc[nH]c12
InChIKey: VBDVAWKLCDBKGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-Citalopram from SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 321.42, ALogP 3.2, HBA 3, HBD 2, PSA 40.29, QED 0.78
Compound (SMILES): Clc1cc(N2CCNCC2Cc2ccccc2)cc2cc[nH]c12
InChIKey: QWWBXRLAEPLMHV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-Citalopram from SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 325.84, ALogP 3.84, HBA 2, HBD 2, PSA 31.06, QED 0.77
Compound (SMILES): Fc1cc(N2CCNCC2Cc2ccccc2)cc2cc[nH]c12
InChIKey: BTDSNKFEFWKZPW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-Citalopram from SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 309.39, ALogP 3.33, HBA 2, HBD 2, PSA 31.06, QED 0.78
Compound (SMILES): c1ccc(CC2CNCCN2c2cnc3[nH]ccc3c2)cc1
InChIKey: YXKXFXIRENCHSD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-Citalopram from SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 292.39, ALogP 2.58, HBA 3, HBD 2, PSA 43.95, QED 0.78
Compound (SMILES): c1ccc(CC2CNCCN2c2ccc3[nH]ncc3c2)cc1
InChIKey: BLEJWKMRQPRJHY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 292.39, ALogP 2.58, HBA 3, HBD 2, PSA 43.95, QED 0.78
Compound (SMILES): c1ccc(C2CNCCN2c2ccc3[nH]ncc3c2)cc1
InChIKey: NPBFISOTLZPTLN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 278.36, ALogP 2.71, HBA 3, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): c1ccc(CCC2CNCCN2c2ccc3[nH]ncc3c2)cc1
InChIKey: OOXRIQOVBUMMQG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 306.41, ALogP 2.97, HBA 3, HBD 2, PSA 43.95, QED 0.78
Compound (SMILES): CCCC1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: SKRQWFVNZMYZQL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 244.34, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CCC[C@H]1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: SKRQWFVNZMYZQL-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 244.34, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CCC[C@@H]1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: SKRQWFVNZMYZQL-CYBMUJFWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 244.34, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CCCCC1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: HESFIOJTTFAYOC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 258.37, ALogP 2.53, HBA 3, HBD 2, PSA 43.95, QED 0.89