lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: FIOLTGYCZDBRGO-POCCSRHKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 60 mins
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 382.54, ALogP 5.28, HBA 3, HBD 2, PSA 49.69, QED 0.7
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: FIOLTGYCZDBRGO-ORTZFGNASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membrane by competitive binding assay
Measurement: Ki = 671.8 nM (pChEMBL 6.170000076293945)
Descriptors: MW 382.54, ALogP 5.28, HBA 3, HBD 2, PSA 49.69, QED 0.7
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: GQYXNRWEEUCMOZ-MMSALSPUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in human U2OS cells assessed as beta-arrestin2-GFP aggregation after 40 mins
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 396.57, ALogP 5.52, HBA 3, HBD 2, PSA 49.69, QED 0.69
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](CI)CC[C@H]21
InChIKey: NKSISNWZZOCDKQ-MMSALSPUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membrane by competitive binding assay
Measurement: Ki = 261.7 nM (pChEMBL 6.579999923706055)
Descriptors: MW 506.47, ALogP 6.97, HBA 2, HBD 1, PSA 29.46, QED 0.35
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](CC#N)CC[C@H]21
InChIKey: XZSBFLQCDJGENX-LBQFLQTFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membrane by competitive binding assay
Measurement: Ki = 100.3 nM (pChEMBL 7)
Descriptors: MW 405.58, ALogP 6.44, HBA 3, HBD 1, PSA 53.25, QED 0.62
Compound (SMILES): CO/C=C\[C@@H]1CC[C@@H]2[C@@H](C1)c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
InChIKey: BDARCOUKTBOYTA-XQJOSDQISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membrane by competitive binding assay
Measurement: Ki = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 422.61, ALogP 6.69, HBA 3, HBD 1, PSA 38.69, QED 0.55
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](CC=O)CC[C@H]21
InChIKey: CGQWUYOPAIRUAK-LBQFLQTFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membrane by competitive binding assay
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 408.58, ALogP 6.12, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](CCO)CC[C@H]21
InChIKey: MTPKCUWFODAVJL-LBQFLQTFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membrane by competitive binding assay
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 410.6, ALogP 5.91, HBA 3, HBD 2, PSA 49.69, QED 0.65
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](CO)CC[C@H]21
InChIKey: GQYXNRWEEUCMOZ-PKAGYVRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membrane by competitive binding assay
Measurement: Ki = 121.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 396.57, ALogP 5.52, HBA 3, HBD 2, PSA 49.69, QED 0.69
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](CC=O)CC[C@H]21
InChIKey: CGQWUYOPAIRUAK-RRLKHSHUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membrane by competitive binding assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 408.58, ALogP 6.12, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](CCO)CC[C@H]21
InChIKey: MTPKCUWFODAVJL-RRLKHSHUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membrane by competitive binding assay
Measurement: Ki = 365.3 nM (pChEMBL 6.440000057220459)
Descriptors: MW 410.6, ALogP 5.91, HBA 3, HBD 2, PSA 49.69, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)OCC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
InChIKey: OHLPUHVXEGUPBR-BYOOMSNPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membrane by competitive binding assay
Measurement: Ki = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 478.67, ALogP 7.04, HBA 4, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2CC(CO)=CC[C@H]21
InChIKey: BEKIHJWTKDNKTE-OKFSJJLXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in human U2OS cells assessed as beta-arrestin2-GFP aggregation after 40 mins
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 394.56, ALogP 5.44, HBA 3, HBD 2, PSA 49.69, QED 0.66
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2-c2cc(CO)ccc21
InChIKey: JJLMMXFPFUSCCD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in human U2OS cells assessed as beta-arrestin2-GFP aggregation after 40 mins
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 390.52, ALogP 5.65, HBA 3, HBD 2, PSA 49.69, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)-c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
InChIKey: VOQLIELOBJLBMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membrane by competitive binding assay
Measurement: Ki = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 374.52, ALogP 6.46, HBA 2, HBD 1, PSA 29.46, QED 0.62
Compound (SMILES): COc1ccc2c(c1)-c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
InChIKey: XLGXOMHVMVESFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membrane by competitive binding assay
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 390.52, ALogP 6.16, HBA 3, HBD 1, PSA 38.69, QED 0.67
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2-c2cc(O)ccc21
InChIKey: JYAKTQPPSDGUBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membrane by competitive binding assay
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 376.5, ALogP 5.86, HBA 3, HBD 2, PSA 49.69, QED 0.66
Compound (SMILES): NC(CCCCB(O)O)(CCN1CCCC1)C(=O)O
InChIKey: YRMBZGSOBXTTAQ-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human arginase-2 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 272.15
Compound (SMILES): NC(CCCCB(O)O)(CCN1CCC(O)CC1)C(=O)O
InChIKey: UHWQKUOVUQHTSA-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2 by colorimetric assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 302.18
Compound (SMILES): CCN(CC)CCC(N)(CCCCB(O)O)C(=O)O
InChIKey: PTSLRKWVFCQFLK-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2 by colorimetric assay
Measurement: IC50 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 274.17
Compound (SMILES): NC(CCCCB(O)O)(CCN1CCOCC1)C(=O)O
InChIKey: AKBTWBIHMGPAGC-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2 by colorimetric assay
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.15
Compound (SMILES): NCC(N)(CCCCB(O)O)C(=O)O
InChIKey: GNVLUGXEENSHJY-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2 by colorimetric assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 204.04
Compound (SMILES): NC(CCCCB(O)O)(CNCc1ccccc1)C(=O)O
InChIKey: OCDINCIRGDZVBF-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2 by colorimetric assay
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 294.16
Compound (SMILES): NC(CCCCB(O)O)(Cc1cnc[nH]1)C(=O)O
InChIKey: FJWGKBFAOAQNHV-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2 by colorimetric assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 255.08
Compound (SMILES): COCCCC(N)(CCCCB(O)O)C(=O)O
InChIKey: PWLFEFYVZPXSMM-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2 by colorimetric assay
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 247.1
Compound (SMILES): NC(CCO)(CCCCB(O)O)C(=O)O
InChIKey: JZSOGQSDIKMVRA-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2 by colorimetric assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 219.05
Compound (SMILES): NC(CCCO)(CCCCB(O)O)C(=O)O
InChIKey: FCBAPPHIBJDFGQ-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2 by colorimetric assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 233.07
Compound (SMILES): NC(CO)(CCCCB(O)O)C(=O)O
InChIKey: CXFVSFATVYGVML-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2 by colorimetric assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 205.02
Compound (SMILES): NC(CCCCB(O)O)(Cc1ccccc1)C(=O)O
InChIKey: JOGQQRRSKJIXDS-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2 by colorimetric assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 265.12
Compound (SMILES): CCC(N)(CCCCB(O)O)C(=O)O
InChIKey: ZLWXKAXHGXRCFQ-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2 by colorimetric assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 203.05
Compound (SMILES): CC(C)C(N)(CCCCB(O)O)C(=O)O
InChIKey: FDKMUPUVRXZONH-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2 by colorimetric assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 217.07
Compound (SMILES): NC(CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human Arg1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 174.99
Compound (SMILES): COc1cc(Br)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIKey: KQCZCINJGIRLCD-CYBMUJFWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 505.82, ALogP 4, HBA 6, HBD 1, PSA 77.1, QED 0.61
Compound (SMILES): COc1cc(Br)c(S(=O)(=O)Cc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIKey: SDTZEZIBBCCXPG-CQSZACIVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin2 receptor assessed as inhibition of urotensin2-stimulated Ca2+ mobilization by cell-based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.83, ALogP 4.18, HBA 6, HBD 0, PSA 65.07, QED 0.56
Compound (SMILES): COc1cc(Br)c(S(=O)(=O)Cc2ccc(Cl)c(O[C@H]3CCN(C)C3)c2)cc1OC
InChIKey: SDTZEZIBBCCXPG-AWEZNQCLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 504.83, ALogP 4.18, HBA 6, HBD 0, PSA 65.07, QED 0.56
Compound (SMILES): COc1cc(Br)c([S+]([O-])Cc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIKey: YRQDHUJFVTYGTB-JZNOQINNSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 488.83, ALogP 4.51, HBA 5, HBD 0, PSA 53.99, QED 0.54
Compound (SMILES): COc1cc(Br)c(SCc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIKey: UWJMQPYXUQWRLA-CQSZACIVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 472.83, ALogP 5.49, HBA 5, HBD 0, PSA 30.93, QED 0.5
Compound (SMILES): COc1cc(Br)c(CNc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIKey: HNSCSPWALDKQAD-OAHLLOKOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 1328 nM (pChEMBL 5.880000114440918)
Descriptors: MW 455.78, ALogP 4.81, HBA 5, HBD 1, PSA 42.96, QED 0.65
Compound (SMILES): COc1cc(Br)c(CNc2ccc(Cl)c(O[C@H]3CCN(C)C3)c2)cc1OC
InChIKey: HNSCSPWALDKQAD-HNNXBMFYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 455.78, ALogP 4.81, HBA 5, HBD 1, PSA 42.96, QED 0.65
Compound (SMILES): COc1cc(Br)c(OCc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIKey: KXMUIOVTYHFCKL-CQSZACIVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 456.76, ALogP 4.78, HBA 5, HBD 0, PSA 40.16, QED 0.6
Compound (SMILES): COc1cc(Br)c(NCc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIKey: PBXQJBOPANVELY-CQSZACIVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 455.78, ALogP 4.81, HBA 5, HBD 1, PSA 42.96, QED 0.65
Compound (SMILES): COc1cc(Br)c(CNc2ccc(Cl)c(OCCN(C)C)c2)cc1OC
InChIKey: UPHFHBWITHDJNQ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 443.77, ALogP 4.67, HBA 5, HBD 1, PSA 42.96, QED 0.61
Compound (SMILES): COc1cc(Br)c(CNc2ccc(C(F)(F)F)c(O[C@H]3CCN(C)C3)c2)cc1OC
InChIKey: SEYZORXZDBCUHS-HNNXBMFYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin2 receptor assessed as inhibition of urotensin2-stimulated Ca2+ mobilization by cell-based assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 489.33, ALogP 5.18, HBA 5, HBD 1, PSA 42.96, QED 0.58
Compound (SMILES): CN(C)CCOc1cc(NCc2ccccc2)ccc1Cl
InChIKey: JDZBIAQSVHSQAH-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.82, ALogP 3.89, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): CN(C)CCOc1cc(NCc2ccccc2Br)ccc1Cl
InChIKey: YSMFBVKWVPHMJG-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 383.72, ALogP 4.66, HBA 3, HBD 1, PSA 24.5, QED 0.75
Compound (SMILES): CN1CC[C@H](Oc2cc(NCc3ccccc3Br)ccc2C(F)(F)F)C1
InChIKey: KVPUYEWVBCFJKC-HNNXBMFYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 429.28, ALogP 5.16, HBA 3, HBD 1, PSA 24.5, QED 0.71
Compound (SMILES): CN(C)CCOc1cc(NCc2ccccc2C(F)(F)F)ccc1Cl
InChIKey: WAGKHOXVQFHRGF-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 372.82, ALogP 4.91, HBA 3, HBD 1, PSA 24.5, QED 0.75
Compound (SMILES): COc1ccc(CNc2ccc(C(F)(F)F)c(O[C@H]3CCN(C)C3)c2)cc1
InChIKey: XFKAKYFNZPOZED-KRWDZBQOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 380.41, ALogP 4.41, HBA 4, HBD 1, PSA 33.73, QED 0.81
Compound (SMILES): COc1cccc(CNc2ccc(C(F)(F)F)c(O[C@H]3CCN(C)C3)c2)c1
InChIKey: BXBQZNDTFPEXHX-KRWDZBQOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 380.41, ALogP 4.41, HBA 4, HBD 1, PSA 33.73, QED 0.81
Compound (SMILES): CN1CC[C@H](Oc2cc(NCc3c(Br)ccc4c3OCO4)ccc2C(F)(F)F)C1
InChIKey: YKDBINLLBWAQAG-ZDUSSCGKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 473.29, ALogP 4.89, HBA 5, HBD 1, PSA 42.96, QED 0.67
Compound (SMILES): CN1CC[C@H](Oc2cc(NCc3cc4c(cc3Br)OCO4)ccc2C(F)(F)F)C1
InChIKey: UJQQPXLCFKSHRX-AWEZNQCLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 473.29, ALogP 4.89, HBA 5, HBD 1, PSA 42.96, QED 0.67
Compound (SMILES): COc1cc(OC)c(OC)cc1CNc1ccc(C(F)(F)F)c(O[C@H]2CCN(C)C2)c1
InChIKey: DTWIWPLNCJRJGN-INIZCTEOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 440.46, ALogP 4.43, HBA 6, HBD 1, PSA 52.19, QED 0.66
Compound (SMILES): CN1CC[C@H](Oc2cc(NCc3cccs3)ccc2C(F)(F)F)C1
InChIKey: YNHVGRQTPLHKSW-ZDUSSCGKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.41, ALogP 4.46, HBA 4, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): CN1CC[C@H](Oc2cc(NCc3ccc(Cl)s3)ccc2C(F)(F)F)C1
InChIKey: GYEPDUPABPHDET-LBPRGKRZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 390.86, ALogP 5.12, HBA 4, HBD 1, PSA 24.5, QED 0.77
Compound (SMILES): COc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(OCCN(C)C)c2)cc1OC
InChIKey: OCAFNWMBFRIQMJ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 527.36, ALogP 4.23, HBA 6, HBD 1, PSA 77.1, QED 0.53
Compound (SMILES): COc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(O[C@@H]3CCCN(C)C3)c2)cc1OC
InChIKey: UBEONDKALMHPEG-CQSZACIVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 553.4, ALogP 4.76, HBA 6, HBD 1, PSA 77.1, QED 0.53
Compound (SMILES): COc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(O[C@H]3CCCN(C)C3)c2)cc1OC
InChIKey: UBEONDKALMHPEG-AWEZNQCLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 553.4, ALogP 4.76, HBA 6, HBD 1, PSA 77.1, QED 0.53
Compound (SMILES): COc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(OCCN3CCOCC3)c2)cc1OC
InChIKey: ODXBMOBSHUFPEA-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 569.4, ALogP 4, HBA 7, HBD 1, PSA 86.33, QED 0.49
Compound (SMILES): COc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(OCCN3CCN(C)CC3)c2)cc1OC
InChIKey: QHYQKQSJMGRGDT-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 582.44, ALogP 3.91, HBA 7, HBD 1, PSA 80.34, QED 0.48
Compound (SMILES): COc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(OC[C@H]3CCCN3C)c2)cc1OC
InChIKey: JMQNCCWMPGDMET-CQSZACIVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 553.4, ALogP 4.76, HBA 6, HBD 1, PSA 77.1, QED 0.51
Compound (SMILES): COc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(OC[C@@H]3CCCN3C)c2)cc1OC
InChIKey: JMQNCCWMPGDMET-AWEZNQCLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 553.4, ALogP 4.76, HBA 6, HBD 1, PSA 77.1, QED 0.51
Compound (SMILES): COc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(F)c2)cc1OC
InChIKey: NXNMRKDNMFTFHT-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.23, ALogP 4.43, HBA 4, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: PPRSUIKMFIJGAV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase by spectrophotometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 389.39, ALogP 2.71, HBA 10, HBD 0, PSA 118.34, QED 0.36
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccc(F)cc2)o1
InChIKey: BRYOWEHYZQFCCX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase by spectrophotometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.35, ALogP 3.08, HBA 8, HBD 0, PSA 99.88, QED 0.38
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccc(C(C)C)cc2)o1
InChIKey: PAOZLIHIGPPZKY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase by spectrophotometric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 373.44, ALogP 4.07, HBA 8, HBD 0, PSA 99.88, QED 0.35
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccc(C(C)(C)C)cc2)o1
InChIKey: VUMPDKSKANVOLU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase by spectrophotometric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 387.47, ALogP 4.24, HBA 8, HBD 0, PSA 99.88, QED 0.35
Compound (SMILES): COc1cc(-c2nnc(SCCn3c([N+](=O)[O-])cnc3C)o2)cc(OC)c1OC
InChIKey: CPYYJCKKTUTGNF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase by spectrophotometric analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.44, ALogP 2.97, HBA 11, HBD 0, PSA 127.57, QED 0.29
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2cnccc2N)o1
InChIKey: CSCWOTSHZFJUQB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase by spectrophotometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 347.36, ALogP 1.92, HBA 10, HBD 1, PSA 138.79, QED 0.4
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccnc(N)c2)o1
InChIKey: CUGWYHPYIKXXKQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase by spectrophotometric analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 347.36, ALogP 1.92, HBA 10, HBD 1, PSA 138.79, QED 0.4
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccnc(Cl)c2)o1
InChIKey: PTVAZGDCNURMKF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase by spectrophotometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 366.79, ALogP 2.99, HBA 9, HBD 0, PSA 112.77, QED 0.28
Compound (SMILES): Cc1ccc(-c2nnc(SCCn3c([N+](=O)[O-])cnc3C)o2)cc1
InChIKey: FCJDAJXTEJXFSI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase by spectrophotometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 345.38, ALogP 3.25, HBA 8, HBD 0, PSA 99.88, QED 0.38
Compound (SMILES): CCOc1ccc(-c2nnc(SCCn3c([N+](=O)[O-])cnc3C)o2)cc1
InChIKey: YEQUYKJRTVOYNZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase by spectrophotometric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 375.41, ALogP 3.34, HBA 9, HBD 0, PSA 109.11, QED 0.33
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: MANCWUJQYSKFNM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase by spectrophotometric analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 376.35, ALogP 2.85, HBA 10, HBD 0, PSA 143.02, QED 0.35
Compound (SMILES): Oc1cccc(-c2nc3ccccc3n2-c2ccnc(N[C@@H]3CCCNC3)c2)c1
InChIKey: GFSMRUUAQITBGI-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Competitive inhibition of JNK3 (unknown origin) in presence of ATP
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 385.47, ALogP 3.96, HBA 6, HBD 3, PSA 75, QED 0.5
Compound (SMILES): COc1ccc(OCCN2CC3CCCC(C2=O)N3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1OC
InChIKey: LIXIEDIWENPAEO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 529.44, ALogP 3.84, HBA 6, HBD 0, PSA 85.38, QED 0.52
Compound (SMILES): COc1ccc(OCCN2CCC3CCCC(C2=O)N3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1OC
InChIKey: CQULSFOXJMUYFL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 543.47, ALogP 4.23, HBA 6, HBD 0, PSA 85.38, QED 0.5
Compound (SMILES): COc1ccc(OCCOC(=O)C2CCCCN2S(=O)(=O)c2ccc3ncsc3c2)cc1OC
InChIKey: WMMCUKFDSUJWAI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 506.6, ALogP 3.48, HBA 9, HBD 0, PSA 104.26, QED 0.32
Compound (SMILES): COc1ccc(OCCN2CC3CCCC(C2=O)N3S(=O)(=O)c2ccc3ncsc3c2)cc1OC
InChIKey: SKHXTJALGUZKRW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 517.63, ALogP 3.15, HBA 8, HBD 0, PSA 98.27, QED 0.45
Compound (SMILES): COc1ccc(OCCN2CCC3CCCC(C2=O)N3S(=O)(=O)c2ccc3ncsc3c2)cc1OC
InChIKey: TYHBYWWSKXMBHC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 531.66, ALogP 3.54, HBA 8, HBD 0, PSA 98.27, QED 0.44
Compound (SMILES): COc1ccc(OCCOC(=O)C2CCCCN2S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC
InChIKey: LKFOEMMDLYEDRW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human His-tagged FKBP51 FK1 domain (1 to 140) by isothermal titration calorimetric analysis
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 522.6, ALogP 2.77, HBA 9, HBD 1, PSA 124.23, QED 0.34
Compound (SMILES): COc1ccc(OCCN2CC3CCCC(C2=O)N3S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC
InChIKey: VTROBZZFTVMDIJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human His-tagged FKBP51 FK1 domain (1 to 140) by isothermal titration calorimetric analysis
Measurement: Kd = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 533.63, ALogP 2.44, HBA 8, HBD 1, PSA 118.24, QED 0.47
Compound (SMILES): COc1ccc(OCCN2CCC3CCCC(C2=O)N3S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC
InChIKey: ZRLORMGNOHTVCB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human His-tagged FKBP51 FK1 domain (1 to 140) by isothermal titration calorimetric analysis
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 547.66, ALogP 2.83, HBA 8, HBD 1, PSA 118.24, QED 0.46
Compound (SMILES): CCOC(=O)C1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)sc2c1
InChIKey: UGUFHLYZGISNLG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 1.7, HBA 6, HBD 1, PSA 96.54, QED 0.83
Compound (SMILES): O=C1NCC2CCCC1N2S(=O)(=O)c1ccc2[nH]c(=O)sc2c1
InChIKey: KLRIGFBREQEDML-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 353.43, ALogP 0.63, HBA 5, HBD 2, PSA 99.34, QED 0.83
Compound (SMILES): O=C1NCCC2CCCC1N2S(=O)(=O)c1ccc2[nH]c(=O)sc2c1
InChIKey: NUJDDGDJJJZALS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 367.45, ALogP 1.02, HBA 5, HBD 2, PSA 99.34, QED 0.83
Compound (SMILES): CCN1CC2CCCC(C1=O)N2C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: JJHCABBHHCAUAB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 390.44, ALogP 1.51, HBA 6, HBD 0, PSA 85.38, QED 0.54
Compound (SMILES): COc1ccc(OCCN2CCC3CCCC(C2=O)N3S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)cc1OC
InChIKey: BWBRQDZCTIDHPE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 559.47, ALogP 3.94, HBA 7, HBD 1, PSA 105.61, QED 0.52
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: CKUAMXWZIHXZJC-WUBHUQEYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 583.68, ALogP 4.77, HBA 8, HBD 1, PSA 128.67, QED 0.25
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)C2CCCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: AOMAGJKZRYWVSR-SSYAZFEXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 666.58, ALogP 5.93, HBA 8, HBD 1, PSA 128.67, QED 0.22
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)C2CCCCN2S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: TVGYPBVOGSTTOF-NLIBRCFJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 737.7, ALogP 5.89, HBA 10, HBD 1, PSA 124.07, QED 0.2
Compound (SMILES): COc1cc2c(c(OC)c1)[C@]1(C)C3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: HIJPOZHCWUDBLL-QMQODZDESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 538.6, ALogP 2.98, HBA 8, HBD 0, PSA 103.84, QED 0.39
Compound (SMILES): COc1cc2c(c(OC)c1)[C@]1(C)C3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)[C@]1(C)CCCC[C@H]1C
InChIKey: ZMDXZEQLAYWSOX-QVUQUNFQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 482.62, ALogP 3.85, HBA 5, HBD 0, PSA 76.15, QED 0.61
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1C2CCC[C@H]1C(=O)N1CCc3cc(OC)cc(OC)c3[C@]21C
InChIKey: NMMHNYGLFGMMEP-YDBVHHAVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 442.56, ALogP 3.07, HBA 5, HBD 0, PSA 76.15, QED 0.66
Compound (SMILES): COc1cc2c(c(OC)c1)[C@]1(C)C3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: DDKHWHFTKRTPDW-YZARGUDJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 525.45, ALogP 4.24, HBA 5, HBD 0, PSA 76.15, QED 0.6
Compound (SMILES): COc1cc2c(c(OC)c1)[C@]1(C)C3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1cc(Cl)c(O)c(Cl)c1
InChIKey: JOOAUBHCGZYHJB-LUMFDWGNSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 541.45, ALogP 3.94, HBA 6, HBD 1, PSA 96.38, QED 0.63
Compound (SMILES): COc1ccc(OCCOC(=O)C2CCCCN2C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIKey: PIGKGBJUEHXUGE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 531.56, ALogP 2.92, HBA 10, HBD 0, PSA 119.06, QED 0.18
Compound (SMILES): COc1ccc(OCCN2CC3CCCC(C2=O)N3C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIKey: PLKKCLVMJKZZQP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 542.59, ALogP 2.58, HBA 9, HBD 0, PSA 113.07, QED 0.31
Compound (SMILES): COc1ccc(OCCN2CCC3CCCC(C2=O)N3C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIKey: NKYMACFEIZUHEA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 556.61, ALogP 2.97, HBA 9, HBD 0, PSA 113.07, QED 0.3
Compound (SMILES): COc1ccc(OCCOC(=O)C2CCCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1OC
InChIKey: PAMVMJSNABFWBS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to human FKBP51 by competitive fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 518.42, ALogP 4.18, HBA 7, HBD 0, PSA 91.37, QED 0.36
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCc2ccc(CCC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: MBYKTLFFZHKOJM-JLQINWGESA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to cIAP2 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1141.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccc(CC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: HTZHOCIWGSKKLL-SQHFRGFLSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to cIAP2 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1113.37
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCCCCCCCCNC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: HLFSVLWTUQVBNO-YBEGZINPSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to cIAP2 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1151.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCCCCNC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: IKAZUBYOAREMAR-DSNABAJCSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to cIAP2 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1095.36
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)N2CCN(C(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)CC2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: ULKJATGOQUMNBW-DSNABAJCSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to cIAP2 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1093.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)N[C@H]2CC[C@H](NC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)CC2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: ZODHCOWVJNCOFB-JOAOFPHVSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to cIAP2 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1121.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(Oc3ccc(NC(=O)N4CC[C@H]5CC[C@@H](C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)[C@H](C)NC)C4)cc3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: WQKJLURQKWFJSF-HDPQYBQWSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to cIAP2 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1207.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CC[C@H]5CC[C@@H](C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)[C@H](C)NC)C4)cc3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: DHBOEJJPDGNOTI-FIMSWPKWSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to cIAP2 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 1205.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCc2cccc(CNC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)c2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: ISELJTJQCKSQCK-SQHFRGFLSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to cIAP2 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1143.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2cccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)c2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: LOYSOJNWDYWXHG-CEQBHCGOSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to cIAP2 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1115.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: SGWUDLNUDPDRSR-CEQBHCGOSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to cIAP2 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1115.35
Compound (SMILES): C#CCOCCOCCOCCOCCOCC#Cc1cc(C)c(Oc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: JZXOISMXIFOQHU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Competitive inhibition of C-Terminal histidine-tagged wild type heterodimeric HIV-1 reverse transcriptase p66/p51 assessed as inhibition of dGTP incorporation after 15 mins by PAGE
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 584.67, ALogP 4.57, HBA 10, HBD 1, PSA 116.98, QED 0.17