lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4ccc(Cl)cn4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: YUOZXCMLTVGRGZ-PBBMNAFMSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 539.15, ALogP 5.76, HBA 6, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): CC(C)OC(=O)/C=C/c1ccc(O)cc1
InChIKey: WVDDMJTWFGHTGZ-VMPITWQZSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 206.24, ALogP 2.36, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)OCCCc1cccc(O)c1
InChIKey: STRRKZLLUNQMGW-CSKARUKUSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Competitive inhibition at human recombinant N-terminus His6-tagged AKR1B10 Gln114Thr mutant expressed in Escherichia coli BL21 DE3 assessed as inhibition of NADP+ linked geraniol oxidation by fluorescence analysis
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 328.36, ALogP 3.3, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2ccc(F)cc2)CC1
InChIKey: ZTBBOIYRZHAFIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 361.89, ALogP 4.79, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: FGTGRXMIFIZGBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 379.93, ALogP 4.94, HBA 3, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: JPTSMZMSIACDAD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 363.86, ALogP 4.23, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): Fc1ccc(SCCCN2CCC(c3ccc(Cl)cc3)CC2)cc1
InChIKey: CXHLKGHIDPMPHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 363.93, ALogP 5.84, HBA 2, HBD 0, PSA 3.24, QED 0.47
Compound (SMILES): Fc1ccc(OCCCN2CCC(c3ccc(Cl)cc3)CC2)cc1
InChIKey: OPXIAQIQFMLKDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 347.86, ALogP 5.13, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): [O-][S+](CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: YUXGGLCIOFCGBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 379.93, ALogP 4.86, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: ARWONURFSGKTJW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 346.88, ALogP 4.62, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: QEVFANOTWOZMFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 364.92, ALogP 4.78, HBA 3, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: QLMIVFXMQPUHKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 398.47, ALogP 5.15, HBA 3, HBD 0, PSA 6.48, QED 0.38
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: TYJIKVPYZAVEMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 348.85, ALogP 4.07, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: GUOQPFNLBAXWIZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 314.4, ALogP 3.42, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): Clc1ccc(N2CCN(CCCOc3ccccc3)CC2)cc1
InChIKey: DFNAAFSXZVGDBJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 330.86, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): c1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: XHIUHIDIRNZTAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 296.41, ALogP 3.28, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: GTBFEJIEYNPFMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 314.41, ALogP 2.76, HBA 4, HBD 0, PSA 32.26, QED 0.77
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: WRSUPAJSUHYUKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 93.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 332.45, ALogP 2.92, HBA 5, HBD 0, PSA 32.26, QED 0.6
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: FGFQEEFTBWHCLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 316.38, ALogP 2.21, HBA 5, HBD 0, PSA 41.49, QED 0.76
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: NSMCYUMPIGJKHV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 313.42, ALogP 3.37, HBA 3, HBD 0, PSA 19.37, QED 0.76
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: IESJRUUOIHDONG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 331.46, ALogP 3.53, HBA 4, HBD 0, PSA 19.37, QED 0.6
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: BPDDCCYSOYRMEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 315.39, ALogP 2.81, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nc(CCOCc3ccc(F)cc3)cs2)cc1
InChIKey: XWIZEHJOUXPUMM-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 507.64, ALogP 6.48, HBA 6, HBD 2, PSA 81.07, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2nc(CCOCc3ccccc3)cs2)n(-c2cccc(CC(=O)O)c2)n1
InChIKey: CGJUPBWRNWJEHX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to N-terminus His-tagged human p38alpha expressed in Escherichia coli BL21 DE3 after 5 hrs by fluorescence analysis
Measurement: Kd = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 533.65, ALogP 5.66, HBA 7, HBD 3, PSA 118.37, QED 0.23
Compound (SMILES): O=C(O)Cc1cccc(-n2nc(C3CCCC3)cc2NC(=O)Nc2nc(CCOCc3ccccc3)cs2)c1
InChIKey: IQMKTZJMVCUBEI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to N-terminus His-tagged human p38alpha expressed in Escherichia coli BL21 DE3 after 5 hrs by fluorescence analysis
Measurement: Kd = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 545.67, ALogP 6.02, HBA 7, HBD 3, PSA 118.37, QED 0.2
Compound (SMILES): O=C(O)Cc1ccc(-n2nc(C3CCCC3)cc2NC(=O)Nc2nc(CCOCc3ccccc3)cs2)cc1
InChIKey: QCJBILYMMQGBOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to N-terminus His-tagged human p38alpha expressed in Escherichia coli BL21 DE3 after 5 hrs by fluorescence analysis
Measurement: Kd = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 545.67, ALogP 6.02, HBA 7, HBD 3, PSA 118.37, QED 0.2
Compound (SMILES): COc1ccc(C(C)(C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4nc5ccccc5o4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: XBUVDZQWJBXQFR-FXVJXKIMSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 558.75, ALogP 6.02, HBA 7, HBD 1, PSA 70.84, QED 0.3
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6ccccc6o5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: BWSHDRWLKAYFNJ-FPNNDXFKSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 570.76, ALogP 6.17, HBA 7, HBD 1, PSA 70.84, QED 0.29
Compound (SMILES): COc1ccc(C(C)(C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4nc5ccccc5[nH]4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: QKADSHKUXVGWTL-FXVJXKIMSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 557.76, ALogP 5.76, HBA 6, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6ccccc6[nH]5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: ZOPRMPCWLQFXSO-FPNNDXFKSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 569.78, ALogP 5.9, HBA 6, HBD 2, PSA 73.49, QED 0.29
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nnc(C(F)(F)F)s5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: GGLJTFZSSXJGEQ-YFNKSVMNSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 605.75, ALogP 5.9, HBA 8, HBD 1, PSA 70.59, QED 0.36
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nnc(Br)s5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: LLRJQSKRPBWVEO-YFNKSVMNSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 616.65, ALogP 5.64, HBA 8, HBD 1, PSA 70.59, QED 0.37
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6cc(C)ccc6o5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: XHHVRKUFLGSPRF-XNFLFYSQSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 584.79, ALogP 6.48, HBA 7, HBD 1, PSA 70.84, QED 0.27
Compound (SMILES): Cn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: CRJJIECNFFXCPM-AVKOWRSVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 506.67, ALogP 4.24, HBA 7, HBD 2, PSA 92.42, QED 0.6
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: REXRIHWOPDXJCK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE-induced amyloid beta (1-40) aggregation assessed as fibril formation after 24 hrs by thioflavin T-based fluorometric assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 420.55, ALogP 4.63, HBA 5, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): O=C(Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1ccccc1
InChIKey: TVPSJQIEGFPHDV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of 5-FAM-Bid peptide binding to Bcl-XL (unknown origin) by fluorescence polarization assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 576.66, ALogP 5.17, HBA 8, HBD 3, PSA 147.51, QED 0.1
Compound (SMILES): O=CNc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O
InChIKey: BMKINZUHKYLSKI-DQEYMECFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenoceptor endogenously expressed in human BEAS-2B cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 435.52, ALogP 2.97, HBA 6, HBD 6, PSA 113.85, QED 0.15
Compound (SMILES): Cn1c(SCc2ccc(C(C)(C)C)cc2)nc(N)cc1=O
InChIKey: AJMIFZLEDTUBTN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 303.43, ALogP 2.95, HBA 5, HBD 1, PSA 60.91, QED 0.7
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1
InChIKey: UJEAABFSXKCSGI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD-1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 467.26, ALogP 2.36, HBA 9, HBD 1, PSA 119.4, QED 0.58
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(N3CC4CN(c5cc(F)ccc5Cl)CC4C3)no2)n1
InChIKey: ZMSGLYQOQFYEBI-UHFFFAOYSA-N
Target: Acyl-CoA 6-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O95864
Assay: Inhibition of human delta-6 desaturase activity in human HepG2 cells using [1-14C]-stearic acid tracer
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 433.83, ALogP 1.78, HBA 9, HBD 1, PSA 113.41, QED 0.64
Compound (SMILES): O=C(O)/C=C/C(=O)N(O)CCCCNCc1ccc(COC(=O)Nc2cccc3ccccc23)cc1
InChIKey: FOJNYQXAAPCEPX-CCEZHUSRSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of FIH
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 491.54, ALogP 4.32, HBA 6, HBD 4, PSA 128.2, QED 0.13
Compound (SMILES): COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIKey: MLDQTQOMWDNTNN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopic analysis
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 415.37, ALogP 4.74, HBA 4, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): O=c1cc(COc2cc(Cl)cc(Cl)c2)[nH][nH]1
InChIKey: HTSQRRQNKJNSLH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.09, ALogP 2.59, HBA 2, HBD 2, PSA 57.88, QED 0.89
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIKey: HVQPVIBEPUHUPH-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3 in presence of 100% human serum
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 651.08, ALogP 5.55, HBA 7, HBD 0, PSA 102.23, QED 0.24
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIKey: CTEITUDGLRIHMG-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 651.08, ALogP 5.55, HBA 7, HBD 0, PSA 102.23, QED 0.24
Compound (SMILES): Cc1c(CC(=O)OCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: QYLIQJQSFODNCS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 476.48, ALogP 3.29, HBA 8, HBD 0, PSA 117.74, QED 0.2
Compound (SMILES): Cc1c(CC(=O)OCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: FZCWJSIRPYGSIE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 431.49, ALogP 3.07, HBA 6, HBD 1, PSA 85.6, QED 0.58
Compound (SMILES): COc1ccccc1/C=C/C(=O)/C=C/c1ccccc1O
InChIKey: RNDFIDUOVAGOQF-DCIPZJNNSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.32, ALogP 3.7, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(O)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIKey: QTVDULQPUXPKEL-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate assessed as unbound inhibitor concentration required for half maximal enzyme inactivation after 2 to 10 mins by LC-MS/MS analysis
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 575.55, ALogP 5.11, HBA 8, HBD 1, PSA 110.44, QED 0.27
Compound (SMILES): FCCCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: JJMQPXXODDTMDK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 353.48, ALogP 5.39, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCNCC3)c2c1
InChIKey: LRBQTFPUUPFJQW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 311.39, ALogP 2.15, HBA 5, HBD 2, PSA 66.07, QED 0.76
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(NC3CCOCC3)c2c1
InChIKey: RNLNRXGCWGOQMW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 326.4, ALogP 3.33, HBA 5, HBD 2, PSA 72.06, QED 0.77
Compound (SMILES): COCCCOc1cccc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DTVXBNDIMDRBBV-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.47, ALogP 3.23, HBA 4, HBD 2, PSA 59.59, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(=O)N(O)C(=O)[C@H]2C(C)C)cc1
InChIKey: FTRCUXMVUJZMHT-CYBMUJFWSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 4 hrs measured every 15 secs for 20 mins by fluorescence analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 342.37, ALogP 0.47, HBA 6, HBD 1, PSA 104.22, QED 0.63
Compound (SMILES): CC(C)[C@@H]1C(=O)N(O)C(=O)CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JVBFGGAYMSJQBZ-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 4 hrs measured every 15 secs for 20 mins by fluorescence analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 388.45, ALogP 2.13, HBA 5, HBD 1, PSA 94.99, QED 0.64
Compound (SMILES): CC(C)[C@@H]1C(=O)N(O)C(=O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: RQCBSNJRFVZHOS-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 4 hrs measured every 15 secs for 20 mins by fluorescence analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.44, ALogP 2.25, HBA 6, HBD 1, PSA 104.22, QED 0.61
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(=O)[nH]c4)nn3C)ccc2[nH]1
InChIKey: REANBRVQFZEMPZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 419.44, ALogP 2.36, HBA 6, HBD 3, PSA 121.87, QED 0.41
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000730a DRD5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(CC(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: UHHFYGOUQISNPH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.49, ALogP 3.3, HBA 6, HBD 3, PSA 126.31, QED 0.35
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccncc4)ncc3C)ccc2[nH]1
InChIKey: DMKUTALHEIQGEX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 414.47, ALogP 4.04, HBA 5, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]ccc2c1
InChIKey: FOIUQQUDMFDDDC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Affinity Biochemical interaction (FRET assay) EUB0000727a MMP13
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 374.4, ALogP 3.2, HBA 4, HBD 3, PSA 100.01, QED 0.5
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CC[C@@H](O)C3)c2c1
InChIKey: LPMLXYRXWMPONQ-GFCCVEGCSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Displacement of [3H]cAMP from PDE2A by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 2.3, HBA 5, HBD 2, PSA 74.27, QED 0.77
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOCC3)c2c1
InChIKey: UBGXXNXAPLUDQK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Displacement of [3H]cAMP from PDE2A by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 2.57, HBA 5, HBD 1, PSA 63.27, QED 0.8
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOC(C)C3)c2c1
InChIKey: GRYOJSUKVCMOQH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Displacement of [3H]cAMP from PDE2A by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 2.96, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): COCCCOc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DTVXBNDIMDRBBV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.47, ALogP 3.23, HBA 4, HBD 2, PSA 59.59, QED 0.59
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCCOCC3)c2c1
InChIKey: IPHACPSYWWYGQN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Displacement of [3H]cAMP from PDE2A by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 2.96, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): Cc1cc(O)cc2c(CN3CCCOCC3)c3c(C)n[nH]c3nc12
InChIKey: RTMNFVPPLIVCTL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Displacement of [3H]cAMP from PDE2A by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 2.66, HBA 5, HBD 2, PSA 74.27, QED 0.76
Compound (SMILES): COCCOc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCCOCC3)c2c1
InChIKey: LTIBUVNAKXWUAU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Displacement of [3H]cAMP from PDE2A by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.48, ALogP 2.98, HBA 6, HBD 1, PSA 72.5, QED 0.66
Compound (SMILES): Cc1cc(OC(C)C)cc2c(CN3CCCOCC3)c3c(C)n[nH]c3nc12
InChIKey: BXLXWGMNQZCEKI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Displacement of [3H]cAMP from PDE2A by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 3.74, HBA 5, HBD 1, PSA 63.27, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC
InChIKey: NGBFROQDGZCMCE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 phosphorylation by cell based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.42, ALogP 3.36, HBA 8, HBD 2, PSA 103.19, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Nc3ncnc4cc(OC)c(OC)cc34)cn2)c1
InChIKey: FWRUVEHMIVRQGU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 phosphorylation by cell based assay
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 434.46, ALogP 3.23, HBA 9, HBD 2, PSA 112.42, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3cnn(CC(=O)Nc4ccc(N(C)C)cc4)c3)c2cc1OC
InChIKey: GERTXWLPZYPXBE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 phosphorylation by cell based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.5, ALogP 3.29, HBA 9, HBD 2, PSA 106.43, QED 0.42
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2ncccc12)N1CCN(c2ccncc2)CC1
InChIKey: KZEVRYRKBGRMEZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 425.51, ALogP 1.65, HBA 6, HBD 1, PSA 95.5, QED 0.65
Compound (SMILES): Clc1cccc(Nc2nc(N3CCOCC3)nc(-n3cccn3)n2)c1
InChIKey: VNVRMVFZWARUCY-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 357.81, ALogP 2.29, HBA 8, HBD 1, PSA 80.99, QED 0.77
Compound (SMILES): CC1(C)c2ccc(N3CCN(C4COC4)CC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: RBSAMVNHONKHPO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: ALK-inhibiting activity was measured by following an activity of inhibiting phosphorylation by biotinylated peptide (EGPWLEEEEEAYGWMDF). For the detection of phosphorylation of the biotinylated peptide, time-resolved fluorescence measurement was performed using an anti-phosphorylated tyrosine antibody labeled with europium cryptate and streptavidin conjugated to XL665, i.e., an allophycocyanin derivative.
Measurement: IC50 = 12.52 nM (pChEMBL 7.900000095367432)
Descriptors: MW 426.52, ALogP 3.43, HBA 5, HBD 1, PSA 72.36, QED 0.68
Compound (SMILES): Cc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: GXWLTJGZFHXMSX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: ALK-inhibiting activity was measured by following an activity of inhibiting phosphorylation by biotinylated peptide (EGPWLEEEEEAYGWMDF). For the detection of phosphorylation of the biotinylated peptide, time-resolved fluorescence measurement was performed using an anti-phosphorylated tyrosine antibody labeled with europium cryptate and streptavidin conjugated to XL665, i.e., an allophycocyanin derivative.
Measurement: IC50 = 2.611 nM (pChEMBL 8.579999923706055)
Descriptors: MW 468.6, ALogP 4.52, HBA 5, HBD 1, PSA 72.36, QED 0.6
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN(C=O)[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIKey: TZOLUHQWLXJGBH-XMSQKQJNSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human SKOV3 cells after 2 hrs by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 488.53, ALogP 3.14, HBA 9, HBD 2, PSA 131.92, QED 0.3
Compound (SMILES): CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccc(F)cc1
InChIKey: PLZWVXKEQYGKTJ-AUSIDOKSSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human SKOV3 cells after 2 hrs by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 502.55, ALogP 3.53, HBA 9, HBD 2, PSA 131.92, QED 0.38
Compound (SMILES): CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccccc1
InChIKey: WAJYOJVNNBMVIM-AUSIDOKSSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human SKOV3 cells after 2 hrs by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 484.56, ALogP 3.39, HBA 9, HBD 2, PSA 131.92, QED 0.4
Compound (SMILES): COc1cc2ncnc(Oc3ccc(CC(=O)Nc4cnn(C(C)C)c4)cc3)c2cc1OC
InChIKey: TWYCZJMOEMMCGC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.5, ALogP 4.4, HBA 8, HBD 1, PSA 100.39, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(CC(=O)Nc4cnn(C(C)C)c4)cc3)c2cc1OC
InChIKey: FQGHYVHLTQUXGX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 phosphorylation by cell based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.51, ALogP 4.35, HBA 8, HBD 2, PSA 103.19, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: CWFNNQMBLVACQD-QHCPKHFHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 2.65, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1
InChIKey: RMPYEISUTHEMLW-NDEPHWFRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 3.11, HBA 5, HBD 2, PSA 65.04, QED 0.69
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1
InChIKey: WHUKRVZMYYJSJL-NDEPHWFRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 523.66, ALogP 2.44, HBA 6, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1
InChIKey: IERBLZLEQYZHMU-LJAQVGFWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.6, ALogP 3.03, HBA 5, HBD 2, PSA 82.11, QED 0.65
Compound (SMILES): O=C(NC1CCN(C(=O)C2CC2)CC1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: LIYRHLZYJZBQCM-HKBQPEDESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 513.64, ALogP 3.42, HBA 5, HBD 2, PSA 82.11, QED 0.6
Compound (SMILES): CNC(=O)N1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1
InChIKey: QAOWEZMLHINPHR-LJAQVGFWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 502.62, ALogP 2.82, HBA 5, HBD 3, PSA 94.14, QED 0.56
Compound (SMILES): O=C(NC1CCN(C2CC2)CC1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: BVTIVQKMMMOOTF-PMERELPUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 485.63, ALogP 3.64, HBA 5, HBD 2, PSA 65.04, QED 0.63
Compound (SMILES): O=C(NC1CCS(=O)(=O)CC1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: OMQWCWIEQOEJBD-MHZLTWQESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 494.61, ALogP 2.59, HBA 6, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: IOEYWFCDGXVEFG-JVHFYALYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.61, ALogP 2.59, HBA 6, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: NMPAJDNRYQXHBH-XGCAABAXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 480.59, ALogP 2.2, HBA 6, HBD 2, PSA 95.94, QED 0.65
Compound (SMILES): CC(C)OC(=O)/C=C/c1ccc(O)cc1
InChIKey: WVDDMJTWFGHTGZ-VMPITWQZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 206.24, ALogP 2.36, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)OCCCc1cccc(O)c1
InChIKey: STRRKZLLUNQMGW-CSKARUKUSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Competitive inhibition at human recombinant N-terminus His6-tagged AKR1B10 Phe123Ala mutant expressed in Escherichia coli BL21 DE3 assessed as inhibition of NADP+ linked geraniol oxidation by fluorescence analysis
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 328.36, ALogP 3.3, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2ccc(F)cc2)CC1
InChIKey: ZTBBOIYRZHAFIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 361.89, ALogP 4.79, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: FGTGRXMIFIZGBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 379.93, ALogP 4.94, HBA 3, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: JPTSMZMSIACDAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 363.86, ALogP 4.23, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): Fc1ccc(SCCCN2CCC(c3ccc(Cl)cc3)CC2)cc1
InChIKey: CXHLKGHIDPMPHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 363.93, ALogP 5.84, HBA 2, HBD 0, PSA 3.24, QED 0.47
Compound (SMILES): Fc1ccc(OCCCN2CCC(c3ccc(Cl)cc3)CC2)cc1
InChIKey: OPXIAQIQFMLKDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.86, ALogP 5.13, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): [O-][S+](CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: YUXGGLCIOFCGBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 379.93, ALogP 4.86, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: ARWONURFSGKTJW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 346.88, ALogP 4.62, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: QEVFANOTWOZMFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 364.92, ALogP 4.78, HBA 3, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: QLMIVFXMQPUHKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 1129 nM (pChEMBL 5.949999809265137)
Descriptors: MW 398.47, ALogP 5.15, HBA 3, HBD 0, PSA 6.48, QED 0.38
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: TYJIKVPYZAVEMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 348.85, ALogP 4.07, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: GUOQPFNLBAXWIZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 314.4, ALogP 3.42, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): Clc1ccc(N2CCN(CCCOc3ccccc3)CC2)cc1
InChIKey: DFNAAFSXZVGDBJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 330.86, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): c1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: XHIUHIDIRNZTAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 296.41, ALogP 3.28, HBA 3, HBD 0, PSA 15.71, QED 0.76