lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: PISRJZTUJLQZAW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 522.01, ALogP 3, HBA 7, HBD 1, PSA 92.57, QED 0.44
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccn5)CC4)cc3)cc2n(C)c1=O
InChIKey: COZXTLBZZGTRNN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 474.52, ALogP 1.35, HBA 8, HBD 1, PSA 105.46, QED 0.47
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NCc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BQMBSDGYYCXMPT-KRQFVHPKSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 386.37, ALogP 0.99, HBA 10, HBD 3, PSA 148.46, QED 0.43
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(CSc4ccc(Br)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FYYJWDDKPDQUSA-DNNBLBMLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 453.32, ALogP 1.49, HBA 9, HBD 3, PSA 113.52, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cccc(SCc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: LJGZCWRVKLFDTC-DNNBLBMLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 419.42, ALogP 0.64, HBA 11, HBD 3, PSA 156.66, QED 0.29
Compound (SMILES): CCCC(C)n1cnc2c(SCc3ccccn3)nc(N)nc21
InChIKey: HTADPHIMFNWCIF-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 328.44, ALogP 3.46, HBA 7, HBD 1, PSA 82.51, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YKCFRYNFIUFWOG-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 358.35, ALogP 0.02, HBA 9, HBD 3, PSA 122.75, QED 0.58
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccs4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NXSATUYYWOSHKH-SDBHATRESA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 363.4, ALogP 0.11, HBA 10, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): Cc1cc(C)cc(NCc2ccncc2)c1
InChIKey: JQBCBNLHLZSPHS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 212.3, ALogP 3.31, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Nc1cccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c1
InChIKey: BQPAIVOCCIJWHI-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 427.41, ALogP 4.07, HBA 7, HBD 3, PSA 126.9, QED 0.29
Compound (SMILES): O=c1oc2ccccc2c(O)c1C(c1cccnc1)c1c(O)c2ccccc2oc1=O
InChIKey: GWSQNOUPFNPZPT-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.39, ALogP 3.89, HBA 7, HBD 2, PSA 113.77, QED 0.43
Compound (SMILES): O=c1oc2ccccc2c(O)c1C(c1cccc(O)c1)c1c(O)c2ccccc2oc1=O
InChIKey: YCWLCPHVNHMAEQ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 428.4, ALogP 4.2, HBA 7, HBD 3, PSA 121.11, QED 0.37
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5cnccn5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: MQZROKRSWMZJNB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 531.62, ALogP 2.5, HBA 9, HBD 1, PSA 118.35, QED 0.35
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)N4CCN(c5nc6ccc(Cl)cc6s5)CC4)cc3)cc21
InChIKey: AIVHUDXQWUQKOR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 621.16, ALogP 4.87, HBA 9, HBD 1, PSA 105.46, QED 0.28
Compound (SMILES): COc1cc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: RYWZUEMEXXUQOG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 503.56, ALogP 1.97, HBA 8, HBD 1, PSA 101.8, QED 0.43
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3)cc2n(C)c1=O
InChIKey: QSNFHZZBWASQIR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 487.56, ALogP 1.96, HBA 7, HBD 1, PSA 92.57, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CCl)[C@@H](O)[C@H]2O)cc1
InChIKey: CPEQDDBAIZKTSF-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 420.81, ALogP 1.2, HBA 10, HBD 3, PSA 148.46, QED 0.3
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(CSc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AZIWVNOWTWZANG-DNNBLBMLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 500.32, ALogP 1.33, HBA 9, HBD 3, PSA 113.52, QED 0.36
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(CSc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OVJVXHIZEIIWDT-DNNBLBMLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.41, ALogP 0.87, HBA 9, HBD 3, PSA 113.52, QED 0.55
Compound (SMILES): Nc1nc(SI)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: HHFODHSUGOISSO-UUOKFMHZSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 425.21, ALogP -0.54, HBA 10, HBD 4, PSA 139.54, QED 0.38
Compound (SMILES): CCCSc1nc(N)nc2c1ncn2CC(C)C
InChIKey: GQOUTZNZLMKTHQ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 265.39, ALogP 2.57, HBA 6, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): CC(C)CSc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HSRODKZAAHKCPN-QYVSTXNMSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 355.42, ALogP -0.23, HBA 10, HBD 4, PSA 139.54, QED 0.42
Compound (SMILES): CN(Cc1ccc([N+](=O)[O-])cc1)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GDVWBQTXYDQWMX-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 416.39, ALogP -0.02, HBA 11, HBD 3, PSA 159.9, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: VAQMNFPQRLLRMG-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 402.37, ALogP -0.04, HBA 11, HBD 4, PSA 168.69, QED 0.32
Compound (SMILES): CC(C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LILZBBGKOTULGC-QYVSTXNMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 309.33, ALogP -0.74, HBA 9, HBD 4, PSA 125.55, QED 0.58
Compound (SMILES): CC(Oc1ccc(SCc2nc(-c3ccc(C(F)(F)F)cc3)ns2)cc1)C(=O)O
InChIKey: BVPASOJHNPNCCC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 440.47, ALogP 5.37, HBA 6, HBD 1, PSA 72.31, QED 0.5
Compound (SMILES): CN(CCC[C@H](N)C(=O)O)/C(=N/O)NO
InChIKey: FQOBXIWZIBXWRL-YFKPBYRVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 220.23, ALogP -1.17, HBA 5, HBD 5, PSA 131.41, QED 0.17
Compound (SMILES): N=C(NO)NCCC[C@H](N)C(=O)O
InChIKey: FQWRAVYMZULPNK-BYPYZUCNSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 190.2, ALogP -1.32, HBA 4, HBD 6, PSA 131.46, QED 0.14
Compound (SMILES): Cc1ccc(-c2nsc(COc3ccc(OC(C)(C)C(=O)O)c(C)c3)n2)cc1C
InChIKey: WBEUFVNHMSNWDT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 412.51, ALogP 4.95, HBA 6, HBD 1, PSA 81.54, QED 0.59
Compound (SMILES): Cc1ccc(-c2nsc(COc3ccc(OC(C)(C)C(=O)O)c(C)c3)n2)cc1Cl
InChIKey: UXEPVZPDCHIGDL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 432.93, ALogP 5.3, HBA 6, HBD 1, PSA 81.54, QED 0.55
Compound (SMILES): O=c1oc2ccccc2c(O)c1C(c1ccncc1)c1c(O)c2ccccc2oc1=O
InChIKey: AJQRDMVKOFZTNT-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 413.39, ALogP 3.89, HBA 7, HBD 2, PSA 113.77, QED 0.43
Compound (SMILES): C/C=C/C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
InChIKey: NMBIFQLIMKOHCX-FARCUNLSSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 376.36, ALogP 4.02, HBA 6, HBD 2, PSA 100.88, QED 0.41
Compound (SMILES): O=c1oc2ccccc2c(O)c1C(/C=C/c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: BHZGUIQHDREZLD-CCEZHUSRSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 438.44, ALogP 5.16, HBA 6, HBD 2, PSA 100.88, QED 0.38
Compound (SMILES): COc1cc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCC(=O)N1CCc2ccccc2C1
InChIKey: OKBCCHMQJIBFNP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 474.52, ALogP 2.2, HBA 7, HBD 1, PSA 98.56, QED 0.48
Compound (SMILES): CCCN1CCC[C@@H]2Cc3c(ccc(O)c3O)C[C@H]21
InChIKey: HZPDHOOVQQYBJP-TZMCWYRMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human recombinant dopamine D1 receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 261.36, ALogP 2.69, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: RCNXLDXCCDAYCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 557.7, ALogP 4.48, HBA 7, HBD 1, PSA 92.57, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(C(=O)OCc5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: WQNHFQJVMCIZLP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 587.68, ALogP 3.84, HBA 8, HBD 1, PSA 118.87, QED 0.3
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: WSKCJGRELCVAAA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 619.77, ALogP 5.29, HBA 7, HBD 1, PSA 92.57, QED 0.22
Compound (SMILES): Nc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: PMUVNAUPWLXPSA-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 372.39, ALogP -0.37, HBA 10, HBD 5, PSA 151.57, QED 0.38
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(CSc4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PVCYTPKBIJHBCN-DNNBLBMLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 442.42, ALogP 1.75, HBA 9, HBD 3, PSA 113.52, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(CSc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QXNVGXHGQGKMOF-DNNBLBMLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 408.87, ALogP 1.38, HBA 9, HBD 3, PSA 113.52, QED 0.54
Compound (SMILES): Nc1nc(SCc2ccc(F)cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: PQMWZKYSCWXGOB-XNIJJKJLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 407.43, ALogP 0.45, HBA 10, HBD 4, PSA 139.54, QED 0.35
Compound (SMILES): Nc1nc(SCc2cc([N+](=O)[O-])ccc2O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: JXIKYSYYTDTHBG-XNIJJKJLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 450.43, ALogP -0.07, HBA 13, HBD 5, PSA 202.91, QED 0.14
Compound (SMILES): Nc1nc(SCc2ccccc2F)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: FOMRUUMKBLLKDC-XNIJJKJLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 407.43, ALogP 0.45, HBA 10, HBD 4, PSA 139.54, QED 0.35
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CAGLGYNQQSIUGX-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 347.33, ALogP -0.36, HBA 10, HBD 4, PSA 138.69, QED 0.49
Compound (SMILES): C#CCN(C)C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1
InChIKey: PKZILBKCDGOTMY-XSFVSMFZSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK115 from peripheral benzodiazepine receptor in Sprague-Dawley rat cortical membrane
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 401.85, ALogP 3.98, HBA 3, HBD 0, PSA 53.51, QED 0.49
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(F)(F)F)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: MJILFCJFAXMPDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 502.9, ALogP 5.89, HBA 7, HBD 1, PSA 90.77, QED 0.41
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(Cl)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: MXHMPCCXYYUBRL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 453.35, ALogP 5.64, HBA 6, HBD 1, PSA 81.54, QED 0.5
Compound (SMILES): C[C@H](NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: UMGQVUWXNOJOSJ-DGGAMASNSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): CCCCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
InChIKey: AYSWHCWHSFNFHB-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 392.41, ALogP 4.63, HBA 6, HBD 2, PSA 100.88, QED 0.48
Compound (SMILES): O=c1oc2ccccc2c(O)c1C(CCc1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: INCVFSMTJCJTSR-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 440.45, ALogP 5.08, HBA 6, HBD 2, PSA 100.88, QED 0.37
Compound (SMILES): COc1cc(OCC(=O)N2CCc3ccccc3C2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIKey: JQQMPNPMWAEDPY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 474.52, ALogP 2.2, HBA 7, HBD 1, PSA 98.56, QED 0.48
Compound (SMILES): O=c1oc2ccccc2c(O)c1C(c1ccccc1Br)c1c(O)c2ccccc2oc1=O
InChIKey: QGRZIEGWRRMGBI-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 491.29, ALogP 5.25, HBA 6, HBD 2, PSA 100.88, QED 0.33
Compound (SMILES): COCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCc5ccccc5C4)cc3)cc2n(CCOC)c1=O
InChIKey: PVBYUDTVLVUTLI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 532.6, ALogP 2.41, HBA 8, HBD 1, PSA 107.79, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5nc6ccc(Cl)cc6s5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: FIPCWXMPGWCHJR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 621.16, ALogP 4.97, HBA 9, HBD 1, PSA 105.46, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(C(=O)Oc5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: KIDLMTBTXJXJRT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 573.65, ALogP 3.7, HBA 8, HBD 1, PSA 118.87, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DWSHEQWQWSPIEF-NVQRDWNXSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 414.42, ALogP 0.01, HBA 10, HBD 5, PSA 154.65, QED 0.37
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(CSc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UJNSOXASMKHYEV-DNNBLBMLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 453.32, ALogP 1.49, HBA 9, HBD 3, PSA 113.52, QED 0.5
Compound (SMILES): Nc1nc(SCc2ccccc2Cl)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: VTBUHHDYVGHOBM-XNIJJKJLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 423.88, ALogP 0.97, HBA 10, HBD 4, PSA 139.54, QED 0.35
Compound (SMILES): CCCCSc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BIAKPVRPZJGWSJ-QYVSTXNMSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 355.42, ALogP -0.09, HBA 10, HBD 4, PSA 139.54, QED 0.32
Compound (SMILES): CCC(C)Sc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KHYRAJQLUJBXMT-ZRURSIFKSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 355.42, ALogP -0.09, HBA 10, HBD 4, PSA 139.54, QED 0.43
Compound (SMILES): CCCCn1cnc2c(SCc3ccccn3)nc(N)nc21
InChIKey: VHEIWTMINSOXPF-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 314.42, ALogP 2.9, HBA 7, HBD 1, PSA 82.51, QED 0.56
Compound (SMILES): CCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GOVRORCMTKLBKN-SDBHATRESA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 337.38, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): c1ccc(NCc2ccncc2)cc1
InChIKey: IRJVUOQNBSTXGA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 184.24, ALogP 2.69, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): COc1ccc(-c2ccc([C@H]3C[C@@]4(C)[C@@H](CCC45CCCC5=O)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cn1
InChIKey: GXDUEVZUNZBKCA-SKTJDMRDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PRB expressed in CHO cells
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 507.67, ALogP 7.4, HBA 4, HBD 0, PSA 56.26, QED 0.43
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc5c(c4)OCO5)nn3C)nc2n(CCC)c1=O
InChIKey: DBWQRFKXNBVPGA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 509.52, ALogP 1.85, HBA 11, HBD 2, PSA 147.29, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2c[nH]c3c(Cl)cccc23)cc1
InChIKey: NDGPUMDPTVGJCG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.85, ALogP 4.34, HBA 4, HBD 2, PSA 91.55, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)CN(CCC=C1CCCCC1)CC2
InChIKey: NERQQHBBXMVPQY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 315.46, ALogP 4.34, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): Nc1ccc2[nH]cc(C3CC(C(F)(F)F)=NN3c3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: BRHFADVAYPHTRK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.42, ALogP 3.27, HBA 5, HBD 3, PSA 117.57, QED 0.56
Compound (SMILES): COc1ccc(N2CCN(C(=O)COc3ccc(-c4cc5c([nH]4)c(=O)n(C)c(=O)n5C)cc3)CC2)cc1
InChIKey: BJDSGGOVWSZMIQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 503.56, ALogP 1.97, HBA 8, HBD 1, PSA 101.8, QED 0.43
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)cc2n(C)c1=O
InChIKey: OXMNYRSFVFPRSG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 491.52, ALogP 2.1, HBA 7, HBD 1, PSA 92.57, QED 0.46
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)N4CCN(c5nc6cc(Cl)ccc6s5)CC4)cc3)cc2n(C)c1=O
InChIKey: HDLYYESDVJLDCB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 593.11, ALogP 4, HBA 9, HBD 1, PSA 105.46, QED 0.33
Compound (SMILES): Oc1cc(-c2nn[nH]n2)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: ZULGIWAUSROECL-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.14, ALogP 3.67, HBA 5, HBD 2, PSA 83.92, QED 0.77
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
InChIKey: YQHOEKKSRDSREJ-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 298.13, ALogP 3.59, HBA 3, HBD 2, PSA 72.55, QED 0.91
Compound (SMILES): N#Cc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
InChIKey: QYLRCMQANMWAOJ-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 280.11, ALogP 4.36, HBA 3, HBD 1, PSA 53.25, QED 0.89
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@H](CN2CCOCC2)C1
InChIKey: PQOGAQAOZACONT-LSNLESRRSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant full length IGF1R expressed in mouse 3T3 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 490.61, ALogP 5.02, HBA 7, HBD 1, PSA 81.57, QED 0.37
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](CN2CCOCC2)C1
InChIKey: PQOGAQAOZACONT-RZJSWYKGSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant full length IGF1R expressed in mouse 3T3 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 490.61, ALogP 5.02, HBA 7, HBD 1, PSA 81.57, QED 0.37
Compound (SMILES): O=C(O)Cc1ccccc1Nc1ccccc1F
InChIKey: DWKOQWOOVUATNI-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 245.25, ALogP 3.2, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)ccc(=O)n3c2CN(CC(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC#Cc2ccccc2C#CCNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CN(Cc2ccccc2)Cc2c(-c3ccc(NC(=O)NCC)cc3)nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n23)Cc2ccccc2)cc1
InChIKey: HQQMURRUPQFHPZ-KAUZTFBMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1729.87
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cnc5ccccc5c4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: HMLOAJPEEJRYFG-YWIPDPJESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PRB expressed in CHO cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 541.74, ALogP 8.64, HBA 3, HBD 0, PSA 47.03, QED 0.33
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cc(Cl)cc(Cl)c4)CC3)nc21
InChIKey: MJPZHDIECTWQAK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive-type inhibition of autotaxin-mediated FS3 hydrolysis by Michaelis-Menten analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 507.4, ALogP 3.34, HBA 7, HBD 2, PSA 103.59, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)OCCO[N+](=O)[O-])c2ccc(Br)cc2)cc1
InChIKey: PJTHMBZWJABPOK-SFQUDFHCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 470.3, ALogP 3.14, HBA 7, HBD 0, PSA 112.81, QED 0.15
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4ccc(OC)c(OC)c4)nn3C)nc2n(CCC)c1=O
InChIKey: CHXXPRACCKMCBL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 509.57, ALogP 2.31, HBA 10, HBD 2, PSA 138.06, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)OCCO[N+](=O)[O-])c2ccc(F)cc2)cc1
InChIKey: UJPPTJDIXOBGGH-SFQUDFHCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 409.39, ALogP 2.52, HBA 7, HBD 0, PSA 112.81, QED 0.16
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)NC(=O)C2CCCC2)cc1
InChIKey: QVBUVVUISQWGIL-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.41, ALogP 2.87, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): CCOc1ccc(NC(=S)NC(=O)C2CCCC2)cc1
InChIKey: RZSLYEWQZZBSOE-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 292.4, ALogP 3.09, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCC1CCCc3cc(OC)c(OC)cc31)CC2
InChIKey: ILEQWDOJJVJXBN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 425.57, ALogP 4.98, HBA 5, HBD 0, PSA 40.16, QED 0.6
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCN1CCc2cc(OC)c(OC)cc2C1
InChIKey: HJBMLYTXOFQZDS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 395.54, ALogP 4.97, HBA 4, HBD 0, PSA 30.93, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCC1CCCc3c(OC)cccc31)CC2
InChIKey: HHPVCRYYLOFYGE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.54, ALogP 4.97, HBA 4, HBD 0, PSA 30.93, QED 0.66
Compound (SMILES): N#Cc1ccc2[nH]cc(C3CC(C(F)(F)F)=NN3c3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: NHUSSNSETPOHAT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.42, ALogP 3.56, HBA 5, HBD 2, PSA 115.34, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2c[nH]c3cc(Br)ccc23)cc1
InChIKey: BFOQXQJHELRPCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.3, ALogP 4.45, HBA 4, HBD 2, PSA 91.55, QED 0.57
Compound (SMILES): CC(Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)N1CCN(c2ccc(Br)cc2)CC1
InChIKey: LAHZJSOACGPWCR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 566.46, ALogP 3.11, HBA 7, HBD 1, PSA 92.57, QED 0.4
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5c(Cl)cncc5Cl)CC4)cc3)cc2n(C)c1=O
InChIKey: NIJYZDRAKAUXOS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 543.41, ALogP 2.66, HBA 8, HBD 1, PSA 105.46, QED 0.42
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(C#N)cc5)CC4)cc3)cc2n(C)c1=O
InChIKey: UEQUPTZSDGBOJI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 498.54, ALogP 1.83, HBA 8, HBD 1, PSA 116.36, QED 0.45
Compound (SMILES): Cc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
InChIKey: FHTKTADYDYDEMS-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 269.13, ALogP 4.8, HBA 2, HBD 1, PSA 29.46, QED 0.85
Compound (SMILES): Oc1cc(-c2ccccc2)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: NOKHJANPMHROFU-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.2, ALogP 6.16, HBA 2, HBD 1, PSA 29.46, QED 0.62
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2cc(-c3ccc(NC(=O)CC)cc3)c(CN(C)Cc3ccccc3)cc2c1=O
InChIKey: JBODSIHHJZNESW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 623.7, ALogP 7.15, HBA 6, HBD 1, PSA 80.64, QED 0.16
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: FUGZYLOFWXVFQU-OKDJAKQTSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant full length IGF1R expressed in mouse 3T3 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.59, ALogP 5.39, HBA 6, HBD 1, PSA 72.34, QED 0.38
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@H](CN2CCC2)C1
InChIKey: FUGZYLOFWXVFQU-UILWBTOOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant full length IGF1R expressed in mouse 3T3 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 460.59, ALogP 5.39, HBA 6, HBD 1, PSA 72.34, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(CC(=O)N[C@@H](C)C(=O)NCC#Cc2ccc(C#CCNC(=O)[C@H](C)NC(=O)CN(Cc3ccccc3)Cc3c(-c4ccc(NC(=O)NCC)cc4)nc4n(Cc5c(F)cccc5F)cc(C(=O)OCC)c(=O)n34)cc2)Cc2ccccc2)cc1
InChIKey: VBNGTWHPUDTKSW-ATMVKLMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1635.75
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4cnccn4)cc3)C[C@]2(C)[C@H]1C(=O)C1CC1
InChIKey: MVWOELCOEGHLLO-KXLBVQLFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PRB expressed in CHO cells
Measurement: EC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 492.66, ALogP 6.88, HBA 4, HBD 0, PSA 59.92, QED 0.47
Compound (SMILES): C[C@]12C[C@H](c3ccc(-c4cccnc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC21CCCC1=O
InChIKey: QMKIPDAXFGAMES-MWQFIUDFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PRB expressed in CHO cells
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 477.65, ALogP 7.39, HBA 3, HBD 0, PSA 47.03, QED 0.45
Compound (SMILES): COc1ccc(/C(=C\c2ccc(S(C)(=O)=O)cc2)C(=O)OCCO[N+](=O)[O-])cc1
InChIKey: MWDBEBHNBQDZDR-QGOAFFKASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.43, ALogP 2.39, HBA 8, HBD 0, PSA 122.04, QED 0.15
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3ccc4c(c3)OCO4)C2)cc1
InChIKey: OSMAHQXNBUFMMA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.5, ALogP 1.9, HBA 7, HBD 1, PSA 114.37, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCc3cc(OC)c(OC)cc3C1)CCC2
InChIKey: CRXITWCKFZMSFG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 395.54, ALogP 4.97, HBA 4, HBD 0, PSA 30.93, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCC1=CCCc3cc(OC)c(OC)cc31)CC2
InChIKey: BVIGBAHRVHMUBL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 423.55, ALogP 4.89, HBA 5, HBD 0, PSA 40.16, QED 0.6
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(C)c1=O
InChIKey: YFOHBZPJQXLDMO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 473.53, ALogP 1.96, HBA 7, HBD 1, PSA 92.57, QED 0.48
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5Cl)CC4)cc3)cc2n(C)c1=O
InChIKey: HMONSTNBPLTKBW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 507.98, ALogP 2.61, HBA 7, HBD 1, PSA 92.57, QED 0.45
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)cc2n(C)c1=O
InChIKey: KIALUZDOKLHLGO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 541.53, ALogP 2.98, HBA 7, HBD 1, PSA 92.57, QED 0.42
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1cccc(Cl)c1
InChIKey: UDEPBQKCNHEJQR-ZROIWOOFSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX type 1 pre-incubated for 4 mins at 7x10'-7 w/v concentration assessed as inhibition of sodium linoleate to 13-hydroperoxylinoleic acid
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 371.87, ALogP 4.84, HBA 5, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccc(Cl)cc1
InChIKey: PUFLXTPEEIWEIM-ZROIWOOFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by enzyme immunoassay
Measurement: IC50 = 52400 nM (pChEMBL 4.28000020980835)
Descriptors: MW 371.87, ALogP 4.84, HBA 5, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccc([N+](=O)[O-])cc1
InChIKey: PLFJMTKUJWPCGG-ZROIWOOFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by enzyme immunoassay
Measurement: IC50 = 56200 nM (pChEMBL 4.25)
Descriptors: MW 382.43, ALogP 4.1, HBA 7, HBD 1, PSA 97.49, QED 0.42
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccccc1Cl
InChIKey: WFCYAEPJWPWCIM-ZROIWOOFSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX type 1 pre-incubated for 4 mins at 7x10'-7 w/v concentration assessed as inhibition of sodium linoleate to 13-hydroperoxylinoleic acid
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 371.87, ALogP 4.84, HBA 5, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccc(Cl)cc1
InChIKey: CPSYCWALYFIJTB-ZROIWOOFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by enzyme immunoassay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 371.87, ALogP 4.84, HBA 5, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): O=C1N/C(=N\c2nccs2)S/C1=C\c1ccccc1
InChIKey: MEFREHLVGWIZPE-NTMALXAHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by enzyme immunoassay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 287.37, ALogP 3.03, HBA 5, HBD 1, PSA 54.35, QED 0.86
Compound (SMILES): CN(C)C[C@H]1C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1
InChIKey: FSYHSNLAYZLREB-CXGRPWHSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant full length IGF1R expressed in mouse 3T3 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 448.57, ALogP 5.25, HBA 6, HBD 1, PSA 72.34, QED 0.4
Compound (SMILES): CN(C)C[C@H]1C[C@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1
InChIKey: FSYHSNLAYZLREB-LBZQVFOQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant full length IGF1R expressed in mouse 3T3 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 448.57, ALogP 5.25, HBA 6, HBD 1, PSA 72.34, QED 0.4
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(F)cccc1Cl
InChIKey: XGVIWQRWYMJWCJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of purified mouse COX-2 assessed as inhibition of PGE2-G/PGD2-G formation preincubated for 3 mins before 2-AG substrate addition measured after 30 seconds by LC-MS-MS method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 279.7, ALogP 3.85, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)ccc(=O)n3c2CN(CC(=O)NCCCCCC(=O)NCC#Cc2ccccc2C#CCNC(=O)CCCCCNC(=O)CN(Cc2ccccc2)Cc2c(-c3ccc(NC(=O)NCC)cc3)nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n23)Cc2ccccc2)cc1
InChIKey: ZSPUTRDDTWFGRB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1647.85