lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCc2cc(-c3cncc(F)c3)ccc21
InChIKey: JMIFAUSTXBALDI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 6812 nM (pChEMBL 5.170000076293945)
Descriptors: MW 256.28, ALogP 2.8, HBA 2, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): CC(=O)N1CCc2cc(-c3cnccc3C)ccc21
InChIKey: AUUYAKJPRWOIHV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes after 2 to 45 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.32, ALogP 2.97, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)nc1
InChIKey: NATXGJPPVHDYCP-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 483.62, ALogP 4.01, HBA 6, HBD 0, PSA 71.45, QED 0.55
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1
InChIKey: ZIUDADZJCKGWKR-AREMUKBSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 512.68, ALogP 4.62, HBA 7, HBD 0, PSA 66.63, QED 0.4
Compound (SMILES): CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: BFMAQRHQZHOUNR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 382.51, ALogP 2.87, HBA 7, HBD 3, PSA 104.21, QED 0.35
Compound (SMILES): Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: BPQLDBJBCNRUFX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.43, ALogP 1.98, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): CCc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: WADPCCHXMXQUNM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 354.46, ALogP 2.23, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): CC(C)c1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: SAESERORIVMSPN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 368.48, ALogP 2.8, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): CCCCc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: JSLJXGGWCIEQGT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.51, ALogP 3.01, HBA 7, HBD 3, PSA 104.21, QED 0.33
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1)NO
InChIKey: MVJAEZIEZVJAFM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.47, ALogP 2.55, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1C1CCCCC1)NO
InChIKey: UKQCLPKSHLEEQY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 408.55, ALogP 3.72, HBA 7, HBD 3, PSA 104.21, QED 0.35
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccccc1)NO
InChIKey: LOSDIZSZRWZVJP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 402.5, ALogP 3.34, HBA 7, HBD 3, PSA 104.21, QED 0.3
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccc(F)cc1)NO
InChIKey: QPIJNQANXMLLAL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.49, ALogP 3.48, HBA 7, HBD 3, PSA 104.21, QED 0.29
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccc(F)cc1Cl)NO
InChIKey: SCKGXEPOGMMURF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.94, ALogP 4.13, HBA 7, HBD 3, PSA 104.21, QED 0.27
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccccc1Cl)NO
InChIKey: KRLBCZQLXZBKEL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 436.95, ALogP 3.99, HBA 7, HBD 3, PSA 104.21, QED 0.28
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccc([N+](=O)[O-])cc1)NO
InChIKey: XJIIOWPKUDHNQA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 447.5, ALogP 3.25, HBA 9, HBD 3, PSA 147.35, QED 0.2
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1Cc1ccccc1)NO
InChIKey: LDOPDZBQHBLKBC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 416.53, ALogP 3.26, HBA 7, HBD 3, PSA 104.21, QED 0.28
Compound (SMILES): O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1CCOCc1ccccc1)NO
InChIKey: SBKCBHGSQFRBLA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 460.58, ALogP 3.43, HBA 8, HBD 3, PSA 113.44, QED 0.22
Compound (SMILES): CC(C)=Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: YFPIGRVZHDCNID-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 380.5, ALogP 3.1, HBA 7, HBD 3, PSA 104.21, QED 0.37
Compound (SMILES): CC(C)(O)Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: PGHPHBXMFGBLAR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 398.51, ALogP 1.99, HBA 8, HBD 4, PSA 124.44, QED 0.29
Compound (SMILES): C/C=C/c1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: RPZCUCSHYBAEFW-GORDUTHDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 366.47, ALogP 2.71, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): C=Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: ZEWXNYYVUCFHEP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 352.44, ALogP 2.32, HBA 7, HBD 3, PSA 104.21, QED 0.38
Compound (SMILES): CC(C)/C=C/c1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: IYNWHVIBRDTPGU-VOTSOKGWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 394.52, ALogP 3.34, HBA 7, HBD 3, PSA 104.21, QED 0.34
Compound (SMILES): CC(C)C1CC1c1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
InChIKey: VRIIBGAQHXBNAK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 408.55, ALogP 3.43, HBA 7, HBD 3, PSA 104.21, QED 0.33
Compound (SMILES): O=C(NCC[C@@H](F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: LRBUVURCWWAQQT-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed in human HEK293 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 464.37, ALogP 5.02, HBA 4, HBD 1, PSA 48.72, QED 0.53
Compound (SMILES): O=C(NCC[C@H](F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: LRBUVURCWWAQQT-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed in human HEK293 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 464.37, ALogP 5.02, HBA 4, HBD 1, PSA 48.72, QED 0.53
Compound (SMILES): O=C(NCCC(CF)N1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: QBRAQPXCJIBXIU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed in human HEK293 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 464.37, ALogP 5.02, HBA 4, HBD 1, PSA 48.72, QED 0.53
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCC3)n1
InChIKey: ZGERKAMDOWOUTN-NLRVBDNBSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of GST-tagged Bcl-xL (unknown origin) measured after 1 hr incubation by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 414.49, ALogP 5.21, HBA 6, HBD 2, PSA 87.47, QED 0.45
Compound (SMILES): O=C(O)c1cccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1
InChIKey: RYOWVJPNKQIXMM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.49, ALogP 4.2, HBA 6, HBD 2, PSA 95.42, QED 0.5
Compound (SMILES): O=C(O)c1csc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1
InChIKey: PHCCZZHEZZPUGG-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 436.52, ALogP 4.27, HBA 7, HBD 2, PSA 95.42, QED 0.5
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(CCCOc3ccccc3)c(C(=O)O)n1)CC2
InChIKey: PKEFYKXFFFEGCZ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) F-Bak(GQVGRQLAIIGDK(6-FAM)INR-amide) binding to BCL2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 564.67, ALogP 6.22, HBA 7, HBD 2, PSA 104.65, QED 0.2
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccccc3)s1)CC2
InChIKey: GMBBUSJVBYODHI-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 570.7, ALogP 6.28, HBA 8, HBD 2, PSA 104.65, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: IRYMLYQXVLFVAF-NUMJAJDCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor I69T mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 820.65, ALogP 1.86, HBA 8, HBD 5, PSA 222.52, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: VRQUIVOUDQMPCM-NFGXINMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor I69T mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 898.55, ALogP 0.35, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: LVZVUZUDRDMDPR-LVCGBWMPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor I69T mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 839.69, ALogP 1.16, HBA 8, HBD 7, PSA 255.74, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: PHPBSUCWKAPUKN-ASDGIDEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor I69T mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 917.59, ALogP -0.35, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: YWGVRYQGDWGUEQ-NUMJAJDCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor I69T mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 729.19, ALogP 1.91, HBA 8, HBD 5, PSA 222.52, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: QZGVEZCPDSNBNU-NFGXINMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor I69T mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 807.09, ALogP 0.4, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: VUNSGMTWWHNMCR-LVCGBWMPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor I69T mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 748.24, ALogP 1.21, HBA 8, HBD 7, PSA 255.74, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: XNNYSCVYNQVQJY-ASDGIDEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor I69T mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 826.14, ALogP -0.3, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: OSEXSABCCQOXJC-KSAQDQTQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of MC3R (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 784.66, ALogP -0.02, HBA 7, HBD 8, PSA 241.28, QED 0.04
Compound (SMILES): O=C(O)c1ccc2c(c1)ncn2Cc1cccc(C(F)(F)F)c1
InChIKey: JAFOSQHHACGWOK-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q59643
Assay: Inhibition of Pseudomonas aeruginosa PAO1 recombinant PBGS using 5-ALA as substrate
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 320.27, ALogP 3.8, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=C(NCCc1nc2c(C(=O)O)cccc2n1Cc1cccc(C(F)(F)F)c1)c1cccs1
InChIKey: HMUXJMNACRLQLH-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase (SINGLE PROTEIN), Yersinia enterocolitica W22703
UniProt: F4MUJ9
Assay: Stimulation of Yersinia enterocolitica recombinant PBGS expressed in Escherichia coli using 5-ALA as substrate
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 473.48, ALogP 4.84, HBA 5, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(CCNC(=O)c1cccs1)n2Cc1ccc(C(F)(F)F)cc1
InChIKey: NKENNYJZMFTMAS-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACB2
Assay: Stimulation of Escherichia coli recombinant PBGS using 5-ALA as substrate
Measurement: EC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 473.48, ALogP 4.84, HBA 5, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): O=C1C=CN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)c(F)c2F)CC1
InChIKey: SULYVXZZUMRQAX-NSHDSACASA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 (unknown origin)
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 408.34, ALogP 2.82, HBA 7, HBD 1, PSA 87.91, QED 0.76
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccn4nccc4c3)CC2)c1Cl
InChIKey: QNWQLJBICCQPMP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3cccn4nccc34)CC2)c1Cl
InChIKey: WUVBFCGMNNHUHJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccc4ccnn4c3)CC2)c1Cl
InChIKey: OUJRMAKUNWMZPB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3cccc4ccnn34)CC2)c1Cl
InChIKey: LNOVYYQKQHZPMN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3cc4ccccn4n3)CC2)c1Cl
InChIKey: ANOQJCMMWZANCH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 419.36, ALogP 4.62, HBA 5, HBD 0, PSA 33.01, QED 0.52
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: HXHZPLKJASKRCI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 491.42, ALogP 4.8, HBA 7, HBD 0, PSA 59.31, QED 0.32
Compound (SMILES): OCc1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: PIZUPLOSIUAOMH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 449.38, ALogP 4.11, HBA 6, HBD 1, PSA 53.24, QED 0.52
Compound (SMILES): O=Cc1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: VPYCAVXBANQPPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1cnn2cccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c12
InChIKey: FESDOYDRYVULEO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1cnn2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc12
InChIKey: CALYWAMIHCNUMA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1cnn2c(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cccc12
InChIKey: ZHLBCCKGUNFWNS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1c(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nn2ccccc12
InChIKey: NCIZVSJVBWAJQR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O=Cc1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: BRJGIZVBTXYEBD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.37, ALogP 4.43, HBA 6, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: DWMNREQVNSYYID-WGOQTCKBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): O/N=C/c1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: VMDJSIGZJOXSGC-PCLIKHOPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 462.38, ALogP 4.43, HBA 7, HBD 1, PSA 65.6, QED 0.23
Compound (SMILES): N#Cc1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: JERZBICCWPTZQV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 444.37, ALogP 4.49, HBA 6, HBD 0, PSA 56.8, QED 0.5
Compound (SMILES): N#Cc1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
InChIKey: TXMVXDBYJCUQJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 444.37, ALogP 4.49, HBA 6, HBD 0, PSA 56.8, QED 0.5
Compound (SMILES): NC1C[C@@H]2CCCC[C@H]2CC1c1ccccc1
InChIKey: WLYIQVUZQRWOSU-FXQLRMTLSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of [3H]norepinephrine uptake at NET expressed in rat hypothalamic homogenate containing synaptosomes after 5 mins by scintillation counting analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 229.37, ALogP 3.7, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): N#Cc1coc2ccccc2c1=O
InChIKey: SFWNPLLGXKJESA-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Binding affinity to His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells by surface plasmon resonance assay
Measurement: Kd = 181000 nM (pChEMBL 3.740000009536743)
Descriptors: MW 171.15, ALogP 1.66, HBA 3, HBD 0, PSA 54, QED 0.61
Compound (SMILES): CNc1nc(Cc2ccccc2)nc2c1CCNC[C@@H]2C
InChIKey: IHHALLDEDARSAL-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 282.39, ALogP 2.36, HBA 4, HBD 2, PSA 49.84, QED 0.91
Compound (SMILES): CNc1nc(C(F)(F)c2ccccc2)nc2c1CCNCC2
InChIKey: XYHWHDGNYCZFTQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to adrenergic beta-2 receptor (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.34, ALogP 2.35, HBA 4, HBD 2, PSA 49.84, QED 0.91
Compound (SMILES): CNc1nc(C(C)c2ccccc2)nc2c1CCNCC2
InChIKey: RNJKYOKEWFJMSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.39, ALogP 2.36, HBA 4, HBD 2, PSA 49.84, QED 0.91
Compound (SMILES): Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1
InChIKey: YBAWYTYNMZWMMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 8635 nM (pChEMBL 5.059999942779541)
Descriptors: MW 398.38, ALogP 4.92, HBA 2, HBD 2, PSA 37.05, QED 0.4
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: GJMOESWNGQCUNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 353.45, ALogP 2.21, HBA 5, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): Cc1ccccc1S(=O)(=O)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: VXWKZRBIKLRWCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 367.47, ALogP 2.52, HBA 5, HBD 1, PSA 54.34, QED 0.76
Compound (SMILES): Cc1cccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)c1
InChIKey: MIIIQNSWBUGKEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 367.47, ALogP 2.52, HBA 5, HBD 1, PSA 54.34, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)cc1
InChIKey: XDPLLMUFCKSYAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 367.47, ALogP 2.52, HBA 5, HBD 1, PSA 54.34, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: FRDVOZMDNOYFJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 371.44, ALogP 2.35, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: JQUVGNFVRZWODK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 371.44, ALogP 2.35, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): O=S(=O)(C1=CC=C=C=C1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: SETKOGLMFMLVIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 351.43, ALogP 1.92, HBA 5, HBD 1, PSA 54.34, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: UUAAWZUEHMOCBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 387.89, ALogP 2.87, HBA 5, HBD 1, PSA 54.34, QED 0.73
Compound (SMILES): COc1ccccc1S(=O)(=O)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: NWDBPARGLORFCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 383.47, ALogP 2.22, HBA 6, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): COc1cccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)c1
InChIKey: DOBUOBAPPQDHPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 383.47, ALogP 2.22, HBA 6, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)cc1
InChIKey: JWWWFBOCQFFGBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 383.47, ALogP 2.22, HBA 6, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
InChIKey: MUTPWJCHZIMJSP-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged human recombinant HDAC4 catalytic domain expressed in Escherichia coli using acetyl-lysine containing peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.54, ALogP 3.72, HBA 7, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): C=CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)CCC1
InChIKey: XXTBGKDWFYXGDZ-KJCKJCAZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor (unknown origin)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 410.98, ALogP 4.85, HBA 3, HBD 3, PSA 77.76, QED 0.24
Compound (SMILES): COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChIKey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as increase in cAMP level incubated for 30 mins followed by agonist addition measured after 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.41, ALogP 3.59, HBA 4, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): COc1ccc(F)cc1[C@@H](C)Oc1cc(-c2cnnn2C)cnc1N
InChIKey: GXUFIECYEKHMLD-SNVBAGLBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 343.36, ALogP 2.75, HBA 7, HBD 1, PSA 88.08, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(-c2cn(C)nc2C)cnc1N
InChIKey: WKWCRLSGXLINPN-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 1665 nM (pChEMBL 5.78000020980835)
Descriptors: MW 383.43, ALogP 3.01, HBA 6, HBD 2, PSA 95.06, QED 0.71
Compound (SMILES): COc1ncccc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)n1
InChIKey: RXGKFHNEIKQBGI-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 407.41, ALogP 2.99, HBA 9, HBD 1, PSA 113.86, QED 0.52
Compound (SMILES): CNC(=O)c1ccc(F)cc1[C@@H](C)Oc1nc(-c2cccnc2OC)cnc1N
InChIKey: AMLQLZSHSQNJKQ-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 397.41, ALogP 2.77, HBA 7, HBD 2, PSA 112.25, QED 0.66
Compound (SMILES): C[C@@H](Oc1cc(-c2cccc(S(C)(=O)=O)c2)cnc1N)c1cc(F)ccc1-n1nccn1
InChIKey: BCKZYTLSGWMFTG-CQSZACIVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 453.5, ALogP 3.59, HBA 8, HBD 1, PSA 112.99, QED 0.47
Compound (SMILES): N#Cc1[nH]nc2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCC2
InChIKey: JPFKGTKMTHTBAD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 351.34, ALogP 2.58, HBA 6, HBD 2, PSA 109.84, QED 0.64
Compound (SMILES): N#Cc1[nH]nc2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCCC2
InChIKey: IXNVIDNGIIKHPP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 365.37, ALogP 2.97, HBA 6, HBD 2, PSA 109.84, QED 0.63
Compound (SMILES): Cn1ncc2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCCC2
InChIKey: LMZGMLCWYMKZIR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 354.39, ALogP 3.11, HBA 6, HBD 1, PSA 75.19, QED 0.67
Compound (SMILES): Cn1ncc2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCCCC2
InChIKey: XZDITQKBHNRUDE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 3655 nM (pChEMBL 5.440000057220459)
Descriptors: MW 368.41, ALogP 3.5, HBA 6, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CCOc2ccc(F)cc21
InChIKey: IEZBZICPLSCIAC-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.4, ALogP 3.15, HBA 7, HBD 1, PSA 98.98, QED 0.64
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CCCOc2ccc(F)cc21
InChIKey: HSBYECUDEOYBCG-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 393.42, ALogP 3.54, HBA 7, HBD 1, PSA 98.98, QED 0.63
Compound (SMILES): Cc1nn(C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: ASQDMAQHZGURLM-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells assessed as phosphorylated ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 395.44, ALogP 3.24, HBA 6, HBD 1, PSA 86.27, QED 0.63
Compound (SMILES): Cc1nn(C)c2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1C(=O)N(C)C2
InChIKey: KTZLYUTXTQABMN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 381.41, ALogP 2.68, HBA 6, HBD 1, PSA 86.27, QED 0.65
Compound (SMILES): Cc1nn(C)c2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: BOSKQVUEUWJLFT-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 396.43, ALogP 2.63, HBA 7, HBD 1, PSA 99.16, QED 0.63
Compound (SMILES): Cc1nn(C)c2c1-c1cnc(N)c(n1)O[C@@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: BOSKQVUEUWJLFT-NSHDSACASA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 396.43, ALogP 2.63, HBA 7, HBD 1, PSA 99.16, QED 0.63
Compound (SMILES): COc1nn(C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: WIMIQKULKCAFMS-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 411.44, ALogP 2.94, HBA 7, HBD 1, PSA 95.5, QED 0.66
Compound (SMILES): COc1nn(C)c2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: ONGPJRHQODCQNJ-SNVBAGLBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 412.43, ALogP 2.33, HBA 8, HBD 1, PSA 108.39, QED 0.65
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2cc(S(C)(=O)=O)ccc2CN(C)C(=O)c2ccc(F)cc21
InChIKey: OMIYERABHRFNAV-CYBMUJFWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 455.51, ALogP 3.6, HBA 6, HBD 1, PSA 102.59, QED 0.6
Compound (SMILES): C[C@H]1Oc2nc(cnc2N)-c2cc(S(C)(=O)=O)ccc2CN(C)C(=O)c2ccc(F)cc21
InChIKey: YNONWHZLPLWALE-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 456.5, ALogP 2.99, HBA 7, HBD 1, PSA 115.48, QED 0.6
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK F1174L mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): c1ccc(Cn2c(-c3ccc(OC[C@H](C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1
InChIKey: LTZKEDSUXKTTTC-KXQOOQHDSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 603.77, ALogP 8.39, HBA 6, HBD 1, PSA 56.9, QED 0.18
Compound (SMILES): O=C(CCCCNC(=O)c1csc(-c2cscn2)n1)NO
InChIKey: WZTICOBESMFADK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: Enzyme activity of HDAC1,3 is determined using the substrate Ac-Lys-Tyr-Lys(Ac)-AMC while the enzyme activity of HDAC6 is assayed using the substrate Boc-lys(Ac)-AMC. The reaction is carried out in flat-bottom, 96-well, or 384-well microplates. After the substrate was deacetylated by HDACs, the product AMC which was obtained from hydrolysis by trypsin can generate fluorescence signal. Measurement is taken in using an multilabe plate reader a 355 nm excitation filter and a 460 nm emission filter. The initial rate of fluorescence should accurately reflect the rate of product formation and enzyme activity. Sample processing: The sample was dissolved in DMSO and kept at a low temperature. DMSO in the final system is limited under a low concentration which won't affect the enzyme activity.
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 326.4, ALogP 1.67, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): Cc1nc(-c2nc(C(=O)NCCCCC(=O)NO)cs2)cs1
InChIKey: YHULCWIEZUPPSB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: Enzyme activity of HDAC1,3 is determined using the substrate Ac-Lys-Tyr-Lys(Ac)-AMC while the enzyme activity of HDAC6 is assayed using the substrate Boc-lys(Ac)-AMC. The reaction is carried out in flat-bottom, 96-well, or 384-well microplates. After the substrate was deacetylated by HDACs, the product AMC which was obtained from hydrolysis by trypsin can generate fluorescence signal. Measurement is taken in using an multilabe plate reader a 355 nm excitation filter and a 460 nm emission filter. The initial rate of fluorescence should accurately reflect the rate of product formation and enzyme activity. Sample processing: The sample was dissolved in DMSO and kept at a low temperature. DMSO in the final system is limited under a low concentration which won't affect the enzyme activity.
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 340.43, ALogP 1.98, HBA 7, HBD 3, PSA 104.21, QED 0.41