lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: BSLAOCJVMOGUKX-WUKNDPDISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 84500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 321.36, ALogP 2.77, HBA 6, HBD 1, PSA 103.34, QED 0.85
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCCCCN
InChIKey: BWFRMYKVIRGJOT-VWLOTQADSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -100 mV by two electrode voltage clamp method
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 476.71, ALogP 3.79, HBA 5, HBD 5, PSA 116.48, QED 0.17
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCCCCCN
InChIKey: GEUDZGLBYPOUTN-SANMLTNESA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -60 mV by two electrode voltage clamp method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 490.73, ALogP 4.18, HBA 5, HBD 5, PSA 116.48, QED 0.16
Compound (SMILES): O=C1C=C2c3ccc4[nH]ncc4c3CC2(Cc2ccccc2)CC1
InChIKey: RSNGIABRBFWZKL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 4.09, HBA 2, HBD 1, PSA 45.75, QED 0.77
Compound (SMILES): CC1=C2c3ccc4[nH]ncc4c3CC2(Cc2ccccc2)CCC1=O
InChIKey: PTCVKBLDOAMFIC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER beta
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 328.42, ALogP 4.48, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): O=C1CCC2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(OCCN2CCOCC2)cc1
InChIKey: DQQYWOXEKNTVBL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER beta
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 495.62, ALogP 5.16, HBA 5, HBD 1, PSA 59, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(C2=C3c4ccc(O)cc4CC3(Cc3ccccc3)CCC2=O)cc1
InChIKey: IAUSPZCQVJGJQM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER beta
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 453.58, ALogP 5.39, HBA 4, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): c1ccc2/c(=N/CCCCCCCC/N=c3/c4ccccc4nc4n3CCCC4)n3c(nc2c1)CCCC3
InChIKey: VNNMSZJFRRBCOO-WANSBIPISA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 508.71, ALogP 5.9, HBA 6, HBD 0, PSA 60.36, QED 0.26
Compound (SMILES): NCCC(=O)NC(COCc1ccccc1)c1cc(F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: IHWUGEAQQMPWCB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 601.55, ALogP 5.14, HBA 5, HBD 2, PSA 87.9, QED 0.3
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CC[C@@H](CN3CCOCC3)[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: MCZABOOQUVJJJL-VJBMBRPKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 487.48, ALogP 6.14, HBA 3, HBD 0, PSA 21.7, QED 0.46
Compound (SMILES): COC(=O)N[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: ZLUBYOYFKPXERH-QYZOEREBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 461.4, ALogP 5.91, HBA 3, HBD 1, PSA 47.56, QED 0.56
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCCn3cccc3)C2)C1
InChIKey: QIXQLLMDTFFBPY-SXOMAYOGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 553.63, ALogP 4.8, HBA 4, HBD 1, PSA 60.82, QED 0.46
Compound (SMILES): CN(CC1CCCCC1)[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: PJQXCBUXJURXMB-WDYNHAJCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 570.7, ALogP 6.23, HBA 3, HBD 0, PSA 47.1, QED 0.41
Compound (SMILES): O=C1CC[C@@H](CN[C@@H]2CC[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]2c2ccccc2)N1
InChIKey: XFSJGZVARSALDD-KGSLCBSSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 500.48, ALogP 5.42, HBA 3, HBD 2, PSA 50.36, QED 0.5
Compound (SMILES): CN(C[C@@H]1CCC(=O)N1)[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: FLLDRPOJCLGUHA-KHUIQGCPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 514.51, ALogP 5.77, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CC[C@H](C)C(N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: DISYLWQACBWOEF-FXIRQEPWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 516.44, ALogP 6.34, HBA 3, HBD 1, PSA 49.57, QED 0.47
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: DCXQILJCXFVJDJ-QFIPXVFZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 516.44, ALogP 6.34, HBA 3, HBD 1, PSA 49.57, QED 0.47
Compound (SMILES): CN(C(=O)c1ccc(-c2ccncc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCCc3ccccc3)C2)C1
InChIKey: FTASESMJUQUEOO-VMPREFPWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 511.67, ALogP 4.31, HBA 4, HBD 1, PSA 68.78, QED 0.46
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCS)s1
InChIKey: RQOYDSTYJOSMPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 268.35, ALogP -0.56, HBA 7, HBD 3, PSA 115.04, QED 0.5
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CCSSCCC(=O)/N=c1/sc(S(N)(=O)=O)nn1C
InChIKey: LFMCGFGEHHNOOT-KAVGSWPWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 562.73, ALogP -1.71, HBA 14, HBD 2, PSA 214.82, QED 0.26
Compound (SMILES): N#Cc1cc(Cl)c2nc(O)c(-c3ccccc3)c(O)c2c1
InChIKey: ZNYXWKZWGPVWJR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 296.71, ALogP 3.84, HBA 4, HBD 2, PSA 77.14, QED 0.72
Compound (SMILES): Oc1nc2ccc(C(F)(F)F)cc2c(O)c1-c1ccccc1
InChIKey: BYUZXMRGVGBBPG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 305.25, ALogP 4.33, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCCCCCCCN
InChIKey: QLTKHQBBVFTAHY-NDEPHWFRSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -100 mV by two electrode voltage clamp method
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 518.79, ALogP 4.96, HBA 5, HBD 5, PSA 116.48, QED 0.12
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCNCCCCCCN
InChIKey: VAEUTXSXXGENIJ-IBGZPJMESA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -80 mV by two electrode voltage clamp method
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 392.54, ALogP 1.44, HBA 5, HBD 5, PSA 116.48, QED 0.29
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCNCCCCCN
InChIKey: HZZMUVQZHXBSFB-QFIPXVFZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -80 mV by two electrode voltage clamp method
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 434.63, ALogP 2.61, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCN
InChIKey: YKCMCIWNASWOOP-QFIPXVFZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -80 mV by two electrode voltage clamp method
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 434.63, ALogP 2.61, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): CC1=C2c3ccc4[nH]ncc4c3CC2(Cc2ccc(F)cc2)CCC1=O
InChIKey: SVRLWGHOCNZNAU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER beta
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.41, ALogP 4.62, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=C2c3ccc4[nH]ncc4c3CC2(Cc2cccc(F)c2)CCC1=O
InChIKey: QSROZUUOXPPUOM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER beta
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.41, ALogP 4.62, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): c1ccc2/c(=N/CCCCCCCC/N=c3/c4ccccc4nc4n3CCCCC4)n3c(nc2c1)CCCCC3
InChIKey: PELWDNRUEXDOHY-SGRXOXICSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 536.77, ALogP 6.68, HBA 6, HBD 0, PSA 60.36, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCSSCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NYLCXDVJOVAEFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 518.66, ALogP 1.72, HBA 8, HBD 4, PSA 178.52, QED 0.26
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](N)C2)C1
InChIKey: GHRDURYEBFOINE-RTWAWAEBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 460.5, ALogP 3.67, HBA 3, HBD 1, PSA 69.88, QED 0.76
Compound (SMILES): CN[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: XQZWPMYUOSDHHR-YADHBBJMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 474.53, ALogP 3.93, HBA 3, HBD 1, PSA 55.89, QED 0.73
Compound (SMILES): COC(=O)N(C)[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: XLQRBGCAMPLWHK-AABGKKOBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 475.43, ALogP 6.25, HBA 3, HBD 0, PSA 38.77, QED 0.48
Compound (SMILES): COC(=O)N[C@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: ZLUBYOYFKPXERH-GBESFXJTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 461.4, ALogP 5.91, HBA 3, HBD 1, PSA 47.56, QED 0.56
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCCCC(F)(F)F)C2)C1
InChIKey: GYTGIZQSOKNOHV-RPWUZVMVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 570.58, ALogP 5.65, HBA 3, HBD 1, PSA 55.89, QED 0.35
Compound (SMILES): CN(CC1CCC1)[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: VZEKCKWGJKOXIG-SXOMAYOGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 542.65, ALogP 5.44, HBA 3, HBD 0, PSA 47.1, QED 0.49
Compound (SMILES): CN(Cc1nc[nH]n1)[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: UCWYYDBINVOBHN-URVUXULASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 498.47, ALogP 5.81, HBA 4, HBD 1, PSA 54.04, QED 0.42
Compound (SMILES): CN(CC[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1)Cc1n[nH]c(O)n1
InChIKey: WKVJTXKYRCNGPX-HARLFGEKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 542.52, ALogP 6.15, HBA 5, HBD 2, PSA 74.27, QED 0.32
Compound (SMILES): CC(C)C[C@H](N)c1cccc(F)c1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: VIFYVTWZHBRVAT-QFIPXVFZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human MC5R expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 466.43, ALogP 5.46, HBA 3, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): CC(C)C[C@H](N)c1cc(F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: MZPJBMMPFNXENJ-QFIPXVFZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 466.43, ALogP 5.46, HBA 3, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): COc1cncc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@H](NCCCc5ccccc5)C4)C3)cc2)c1
InChIKey: YUOKDWGOMTZRNV-VMPREFPWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 541.7, ALogP 4.32, HBA 5, HBD 1, PSA 78.01, QED 0.41
Compound (SMILES): CCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: BNRDFOUAOKQFGO-ICFOKQHNSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 275.78, ALogP 3.34, HBA 3, HBD 0, PSA 30.18, QED 0.79
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CCS
InChIKey: PVJPCHXFBKNZDX-VMPITWQZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 282.37, ALogP -1.12, HBA 7, HBD 2, PSA 107.41, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc2nc(O)c(-c3ccccc3)c(O)c2c1
InChIKey: CVTHIBARZDDKKN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 315.35, ALogP 2.72, HBA 5, HBD 2, PSA 87.49, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc2nc(O)c(-c3ccccc3)c(O)c2c1)C(F)(F)F
InChIKey: FCAGMAAMTPDOJY-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 369.32, ALogP 3.61, HBA 5, HBD 2, PSA 87.49, QED 0.72
Compound (SMILES): O=C(O)c1ccc2nc(O)c(-c3ccccc3)c(O)c2c1
InChIKey: KWULBIHCCVKTRY-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FAS
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 281.27, ALogP 3.01, HBA 4, HBD 3, PSA 90.65, QED 0.67
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCCCN
InChIKey: VEJYGWSSXSNUKV-FQEVSTJZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -80 mV by two electrode voltage clamp method
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 406.57, ALogP 1.83, HBA 5, HBD 5, PSA 116.48, QED 0.27
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCNCCN
InChIKey: KUDFYAJTEPHREW-QFIPXVFZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -80 mV by two electrode voltage clamp method
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 434.63, ALogP 2.61, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): CC1=C2c3ccc4[nH]ncc4c3CC2(Cc2ccccc2F)CCC1=O
InChIKey: VGJLNMNAFJXDMH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER beta
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 346.41, ALogP 4.62, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=C2c3ccc4[nH]ncc4c3CC2(Cc2ccc3ccccc3c2)CCC1=O
InChIKey: MNNXZGKKWOQTBW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha L384M/M421G mutant
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 378.48, ALogP 5.64, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): CCNc1nc2c(N)nc(OCCOC)nc2n1Cc1ccccc1
InChIKey: HDKTWJPKCGBUCX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by luciferase reporter gene assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 342.4, ALogP 1.91, HBA 8, HBD 2, PSA 100.11, QED 0.6
Compound (SMILES): O=C(O)[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: BYGULAHTYKAKLG-SQNIBIBYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 432.36, ALogP 5.89, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): O=C(N[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1)OCc1ccccc1
InChIKey: MLFSLAIOJHSNOR-DSITVLBTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 537.5, ALogP 7.48, HBA 3, HBD 1, PSA 47.56, QED 0.32
Compound (SMILES): CN(C)[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: INODKWNCWORUNS-PKTZIBPZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 488.55, ALogP 4.27, HBA 3, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): CCN(C)[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: YATNFDKJPCRTJB-RPWUZVMVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 502.58, ALogP 4.66, HBA 3, HBD 0, PSA 47.1, QED 0.6
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](N(C)C3CCOCC3)C2)C1
InChIKey: LENBDZCHIXSQQX-SXOMAYOGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 558.65, ALogP 4.82, HBA 4, HBD 0, PSA 56.33, QED 0.53
Compound (SMILES): CCOCC(N)c1cc(F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: ZYHGFQPNDQFGAH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 468.4, ALogP 4.45, HBA 4, HBD 1, PSA 58.8, QED 0.62
Compound (SMILES): NC(COCc1ccccc1)c1cc(F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: CUIHSBFDWJIEDC-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 530.47, ALogP 5.63, HBA 4, HBD 1, PSA 58.8, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@H](NCCCc5ccccc5)C4)C3)cc2)cn1
InChIKey: YYRGQTNZBYLMAL-VMPREFPWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 541.7, ALogP 4.32, HBA 5, HBD 1, PSA 78.01, QED 0.41
Compound (SMILES): CCCC/N=c1/c2ccccc2nc2n1CCC2
InChIKey: SLFCMGSCCAZINJ-NXVVXOECSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 241.34, ALogP 2.68, HBA 3, HBD 0, PSA 30.18, QED 0.76
Compound (SMILES): CC(C)C(N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: DPODTCBEVBSNGA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 502.41, ALogP 5.95, HBA 3, HBD 1, PSA 49.57, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccccc2S)cc1
InChIKey: MRLVIVXGUGNENL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 308.38, ALogP 1.88, HBA 4, HBD 3, PSA 89.26, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2S)cc1
InChIKey: UGDACHDXSPSRPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 336.44, ALogP 1.6, HBA 4, HBD 3, PSA 89.26, QED 0.72
Compound (SMILES): CS(=O)(=O)c1cccc(-c2c(O)nc3cc(Cl)c(C#N)cc3c2O)c1
InChIKey: IJIKHUPDFREEAI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 = 4164 nM (pChEMBL 5.380000114440918)
Descriptors: MW 374.81, ALogP 3.24, HBA 6, HBD 2, PSA 111.28, QED 0.71
Compound (SMILES): N#Cc1cc2c(O)c(-c3cccc(-c4ccc(F)cc4)c3)c(O)nc2cc1Cl
InChIKey: IKHBIIIKTSDYFG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 390.8, ALogP 5.64, HBA 4, HBD 2, PSA 77.14, QED 0.46
Compound (SMILES): c1ccc2c(NCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: BDUKQAPOADCBKB-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 422.58, ALogP 6.06, HBA 4, HBD 2, PSA 49.84, QED 0.38
Compound (SMILES): c1ccc2c(NCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: BHOCVLCAWPPEOV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 436.6, ALogP 6.45, HBA 4, HBD 2, PSA 49.84, QED 0.34
Compound (SMILES): CC1=C2c3ccc4[nH]nnc4c3CC2(Cc2ccccc2)CCC1=O
InChIKey: IZXPVMNCUBQKMG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER beta
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 329.4, ALogP 3.88, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CC1=C2c3ccc(O)cc3C[C@@]23CC[C@H](C3)C1=O
InChIKey: GEIBIWSZZONOLB-HWPZZCPQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 240.3, ALogP 3.09, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CCN[C@@H](CC(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: FRQSZTDDUHFPSM-DEOSSOPVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 544.49, ALogP 6.99, HBA 3, HBD 1, PSA 35.58, QED 0.37
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: NNBAOMPIMXODPQ-SQNIBIBYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 431.38, ALogP 5.29, HBA 2, HBD 1, PSA 52.32, QED 0.65
Compound (SMILES): NC[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: STJZDPGWBPFLGF-SNRMKQJTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 417.39, ALogP 5.76, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): O=C(N[C@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1)OCc1ccccc1
InChIKey: MLFSLAIOJHSNOR-CCDWMCETSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 537.5, ALogP 7.48, HBA 3, HBD 1, PSA 47.56, QED 0.32
Compound (SMILES): CC(C)CN(C)[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: VPJWRIXCORVLEO-FTJBHMTQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 530.64, ALogP 5.3, HBA 3, HBD 0, PSA 47.1, QED 0.51
Compound (SMILES): CC1CCC(N(C)[C@@H]2CCN(C(=O)N3CC[C@H](N(C)C(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)C3)C2)CC1
InChIKey: ALGLCHGXJVZFRW-BYOMPTMESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 570.7, ALogP 6.22, HBA 3, HBD 0, PSA 47.1, QED 0.43
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(N)c3ccccc32)CC1
InChIKey: KAGSOBJQFAROBR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 341.85, ALogP 2.99, HBA 5, HBD 1, PSA 48.1, QED 0.75
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCCc3ccccc3)C2)C1
InChIKey: IQRZFJPBPXAVEQ-KYJUHHDHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 545.13, ALogP 5.57, HBA 3, HBD 1, PSA 55.89, QED 0.38
Compound (SMILES): c1ccc2/c(=N/CCCCCCC/N=c3\c4ccccc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: PGTWZAKNFNDYAO-OAZKENCHSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 466.63, ALogP 4.73, HBA 6, HBD 0, PSA 60.36, QED 0.35
Compound (SMILES): Clc1ccc2/c(=N/CCCCCCC/N=c3\c4ccc(Cl)cc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: LESOAIVJHYNIDH-VPROMNBDSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 535.52, ALogP 6.04, HBA 6, HBD 0, PSA 60.36, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: NBSRUZQXRUNPNY-FOCLMDBBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 321.31, ALogP 2.15, HBA 6, HBD 3, PSA 142.41, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(O)c(Cl)c2)cc1
InChIKey: CNOMOEITTQLGJX-FOCLMDBBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.75, ALogP 3.11, HBA 5, HBD 2, PSA 105.11, QED 0.85
Compound (SMILES): N#Cc1cc2c(O)c(-c3cccc(-c4ccc(F)c(F)c4)c3)c(O)nc2cc1Cl
InChIKey: MCWQBXUQNXJCMY-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 408.79, ALogP 5.78, HBA 4, HBD 2, PSA 77.14, QED 0.44
Compound (SMILES): O=S(=O)(CC(F)(F)F)c1ccc2c(c1)CNC(CF)C2
InChIKey: LWMJHXBKDUTQMC-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT expressed in Escherichia coli by radiochemical assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 311.3, ALogP 2.01, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): c1ccc2c(NCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: RUTSCXRBSZSXSL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.63, ALogP 6.84, HBA 4, HBD 2, PSA 49.84, QED 0.3
Compound (SMILES): O=C1CCC2(Cc3ccc(Cl)cc3)Cc3cc(O)ccc3C2=C1c1ccc(OCCN2CCCCC2)cc1
InChIKey: YHOXIEXEPIIKMD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at ERalpha L384M/M421G/G521R mutant in HeLa cells assessed as activation of SEAP reporter gene
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 528.09, ALogP 6.97, HBA 4, HBD 1, PSA 49.77, QED 0.36
Compound (SMILES): COCCN[C@@H](CC(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: SKULFSWLBZAOSU-VWLOTQADSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 574.51, ALogP 6.62, HBA 4, HBD 1, PSA 44.81, QED 0.31
Compound (SMILES): CNC[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: ALIXCTQWFWWYNZ-VDGAXYAQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 431.42, ALogP 6.02, HBA 2, HBD 1, PSA 21.26, QED 0.56
Compound (SMILES): OC[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: YVFFAQCPRASOKD-SNRMKQJTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 418.38, ALogP 5.8, HBA 2, HBD 1, PSA 29.46, QED 0.62
Compound (SMILES): CN(CC1CC1)[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: YRPXNFLASWIRDT-FTJBHMTQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 528.62, ALogP 5.05, HBA 3, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): N[C@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: TZYWVNRQPJYYMS-OKZBNKHCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 403.37, ALogP 5.51, HBA 2, HBD 1, PSA 35.25, QED 0.68
Compound (SMILES): CN(CC(N)=O)[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: GUZKLWUGCGHFHH-DYXWJJEUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 474.45, ALogP 4.97, HBA 3, HBD 1, PSA 55.56, QED 0.58
Compound (SMILES): NC(=O)CN[C@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: FIYPEZLIXJZQOT-CMKODMSKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 460.42, ALogP 4.63, HBA 3, HBD 2, PSA 64.35, QED 0.59
Compound (SMILES): CC(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: ZPPFNZLFERYCOZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 383.88, ALogP 3.17, HBA 5, HBD 1, PSA 51.18, QED 0.82
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)C(C)(C)C)c3ccccc32)CC1
InChIKey: GONNTLWNUJNXFW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 425.96, ALogP 4.19, HBA 5, HBD 1, PSA 51.18, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@H](NCCCc5ccccc5)C4)C3)cc2)cc1
InChIKey: PQYCWEPVBHHMRC-KYJUHHDHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 540.71, ALogP 4.93, HBA 4, HBD 1, PSA 65.12, QED 0.39
Compound (SMILES): CCC(C)C(N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: DISYLWQACBWOEF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 516.44, ALogP 6.34, HBA 3, HBD 1, PSA 49.57, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(OC(=O)Nc3ccccc3)c(OC(=O)Nc3ccccc3)c2)cc1
InChIKey: GSZWZSRNHIQEMV-NVQSTNCTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 assessed as TBX2 production in human whole blood
Measurement: IC50 = 35070 nM (pChEMBL 4.460000038146973)
Descriptors: MW 531.55, ALogP 5.97, HBA 8, HBD 3, PSA 161.54, QED 0.25
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc(/N=N/c3ccc(S(N)(=O)=O)cc3)cc2OC(=O)Nc2ccc(C(C)C)cc2)cc1
InChIKey: JKIJGZFGVWTESY-BSRQYYOTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 assessed as TBX2 production in human whole blood
Measurement: IC50 = 26260 nM (pChEMBL 4.579999923706055)
Descriptors: MW 615.71, ALogP 8.22, HBA 8, HBD 3, PSA 161.54, QED 0.16
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN
InChIKey: BUCWZDOCJZKCPQ-QFIPXVFZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -80 mV by two electrode voltage clamp method
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 434.63, ALogP 2.61, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): O=C1c2ccccc2-[n+]2cc3c(cc21)[nH]c1ccccc13.[Cl-]
InChIKey: IUEGESMPVCZPCO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): COc1cccc(C(=O)N(C)CCc2c[nH]c3ccccc23)c1
InChIKey: IZLHFVQWZZGXHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 308.38, ALogP 3.49, HBA 2, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1cccc(Br)c1
InChIKey: ZYVLILNTQOASQD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 357.25, ALogP 4.25, HBA 1, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(Br)cc1
InChIKey: GKWRNEOLDXGCRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 357.25, ALogP 4.25, HBA 1, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CPKLVRIYXBROSG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 354.45, ALogP 5.15, HBA 1, HBD 1, PSA 36.1, QED 0.53
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(C(C)(C)C)cc1
InChIKey: PZVJDNBQZSXVIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 334.46, ALogP 4.78, HBA 1, HBD 1, PSA 36.1, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)N(C)CCc1c[nH]c2ccccc12
InChIKey: ATOIKLGZGZPCOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 308.38, ALogP 3.49, HBA 2, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)N(C)CCc2c[nH]c3ccccc23)c1
InChIKey: NYQHZXRCLMHVOA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 292.38, ALogP 3.79, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1cccc(F)c1
InChIKey: HLEWJDJESAKKKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 296.35, ALogP 3.62, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)N(C)CCc2c[nH]c3ccccc23)cc1
InChIKey: YLANNPQIVOTMIW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 292.38, ALogP 3.79, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(F)cc1
InChIKey: CUSHFNFSIMKBAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 296.35, ALogP 3.62, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1Cl
InChIKey: DQGDXEVHQYPLMM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 312.8, ALogP 4.14, HBA 1, HBD 1, PSA 36.1, QED 0.77
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1
InChIKey: ZPDMLLQYFDAZAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 278.36, ALogP 3.48, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(Cl)cc1
InChIKey: IEAKWXUPKMDFOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 312.8, ALogP 4.14, HBA 1, HBD 1, PSA 36.1, QED 0.77
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1Br
InChIKey: GYGSZHHECJUMHG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 357.25, ALogP 4.25, HBA 1, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): Cc1ccc(C)n1-c1ccc(O)c(C(=O)O)c1
InChIKey: LBDOGIZEEBHJSE-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 231.25, ALogP 2.5, HBA 3, HBD 2, PSA 62.46, QED 0.83
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cc(OCc4ccccc4)ccc23)C1(C)C
InChIKey: XIOGJRJKCCIQNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 460.62, ALogP 5.42, HBA 5, HBD 0, PSA 43.7, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SDQCGYICPSEQGF-KMSCUOMXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 835.97, ALogP -0.38, HBA 8, HBD 10, PSA 286.59, QED 0.05
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc(O)c1
InChIKey: RADQAFQERVHJIF-XGTKUTNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 462.55, ALogP 2.46, HBA 6, HBD 4, PSA 102.26, QED 0.56
Compound (SMILES): COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2
InChIKey: WWTXVMIWFBVHQA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 471.6, ALogP 5.4, HBA 5, HBD 0, PSA 54.9, QED 0.48
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CCN3CC[C@H](N(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: FVYCZVOQAJZLBF-SFHVURJKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 437.55, ALogP 2.81, HBA 8, HBD 1, PSA 92.32, QED 0.61
Compound (SMILES): CCn1c(SCc2ccc(OC)cc2)nnc1-c1ccncc1
InChIKey: OCSFKRCNTJAHRX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.43, ALogP 3.66, HBA 6, HBD 0, PSA 52.83, QED 0.65
Compound (SMILES): Nc1nccc(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)n1
InChIKey: AQVFETGXIRKVAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 322.76, ALogP 4.19, HBA 5, HBD 1, PSA 77.83, QED 0.6
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3ccc(OCc4ccccc4)cc23)C1(C)C
InChIKey: RFPBUBXFEAZKGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 460.62, ALogP 5.42, HBA 5, HBD 0, PSA 43.7, QED 0.42