lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: ZVPJBYZIHCWVQP-DSPMFFIESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting analysis
Measurement: Ki = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 834.86, ALogP 3.78, HBA 7, HBD 7, PSA 206.97, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)Cc2ccccc2)C1=O
InChIKey: JREBGRHWCUPUKA-DSPMFFIESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor expressed in CHO cells by luminescence assay in presence of SP peptide
Measurement: Kd = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 698.87, ALogP 1.75, HBA 7, HBD 7, PSA 206.97, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: NYBRMXDKXYPGRK-DSPMFFIESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting analysis
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 835.85, ALogP 3.97, HBA 7, HBD 6, PSA 200.19, QED 0.1
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)Cc2ccccc2)C1=O
InChIKey: WWUPAOQRBLVDHW-DSPMFFIESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 699.85, ALogP 1.93, HBA 7, HBD 6, PSA 200.19, QED 0.13
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N(C)Cc2ccccc2)C1=O
InChIKey: DXDAOPRJHIBOSF-QAXCHELISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting analysis
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 684.84, ALogP 1.36, HBA 7, HBD 7, PSA 206.97, QED 0.07
Compound (SMILES): CC1=CSC(OCC(F)(F)F)(c2ccc(Br)cc2)c2noc(=O)n21
InChIKey: HXZWMRQMVOIXHQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 30 mins by LC-MS analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.21, ALogP 3.94, HBA 6, HBD 0, PSA 57.26, QED 0.75
Compound (SMILES): CCOC1(c2ccc(Br)cc2)Sc2ccccc2-n2c1noc2=O
InChIKey: OAMJWPLGTPOCHV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 30 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.27, ALogP 3.93, HBA 6, HBD 0, PSA 57.26, QED 0.66
Compound (SMILES): O=c1onc2n1-c1ccccc1SC2(OCC(F)(F)F)c1ccc(Br)cc1
InChIKey: PFZOBHSCNYUKMJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 30 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.24, ALogP 4.47, HBA 6, HBD 0, PSA 57.26, QED 0.58
Compound (SMILES): CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIKey: VSPNGUICXASBGB-LFIBNONCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 625.7, ALogP 6.22, HBA 7, HBD 3, PSA 135.44, QED 0.18
Compound (SMILES): CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCC2)ccc1/C=C/C(=O)O
InChIKey: PYRYMHAGOOXWAZ-SFQUDFHCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 639.73, ALogP 6.84, HBA 7, HBD 3, PSA 135.44, QED 0.16
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: WELMBUDOYFVGQV-UBKPWBPPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 1336 nM (pChEMBL 5.869999885559082)
Descriptors: MW 304.3, ALogP 1.74, HBA 3, HBD 3, PSA 79.51, QED 0.45
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc(NC(=O)C(Cl)(Cl)Cl)cc1
InChIKey: AOVLZRQEHKJDKL-UBKPWBPPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 353.66, ALogP 2.55, HBA 3, HBD 3, PSA 79.51, QED 0.34
Compound (SMILES): CCC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: ZNBBBFTXMYXMOX-OVCLIPMQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 264.35, ALogP 1.59, HBA 3, HBD 3, PSA 79.51, QED 0.44
Compound (SMILES): CCCC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: ODEZPPMMWRMHCO-CXUHLZMHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 278.38, ALogP 1.98, HBA 3, HBD 3, PSA 79.51, QED 0.44
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc(NC(=O)C(C)C)cc1
InChIKey: LZTMEHYPVBAFMC-CXUHLZMHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 278.38, ALogP 1.84, HBA 3, HBD 3, PSA 79.51, QED 0.45
Compound (SMILES): CCCCC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: SJBWWTNFMKDRIF-LICLKQGHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 292.41, ALogP 2.37, HBA 3, HBD 3, PSA 79.51, QED 0.43
Compound (SMILES): CCCCCC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: WYNMCKOINODWLN-WOJGMQOQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 306.44, ALogP 2.76, HBA 3, HBD 3, PSA 79.51, QED 0.31
Compound (SMILES): CCCCCCC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: VVUFRKSMZDBIDE-XDHOZWIPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 320.46, ALogP 3.15, HBA 3, HBD 3, PSA 79.51, QED 0.3
Compound (SMILES): COC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: QLFFRPDAMRNJNR-VGOFMYFVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 266.33, ALogP 1.42, HBA 4, HBD 3, PSA 88.74, QED 0.44
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: DHXWPDRNLXLKJH-YBFXNURJSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 312.4, ALogP 2.5, HBA 3, HBD 3, PSA 79.51, QED 0.46
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIKey: HURYHTHNBDKPEU-KEBDBYFISA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 330.39, ALogP 2.64, HBA 3, HBD 3, PSA 79.51, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(/C(C)=N/NC(N)=S)cc2)cc1
InChIKey: QKQHFPPYVVARCS-RGVLZGJSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 1142 nM (pChEMBL 5.940000057220459)
Descriptors: MW 342.42, ALogP 2.5, HBA 4, HBD 3, PSA 88.74, QED 0.44
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: YKYDZQOBOHVVRZ-UDWIEESQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 326.43, ALogP 2.43, HBA 3, HBD 3, PSA 79.51, QED 0.45
Compound (SMILES): C/C(=N\NC(N)=S)c1cccc(NC(=O)C(F)(F)F)c1
InChIKey: UBLLAKDRWOLBNX-UBKPWBPPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 304.3, ALogP 1.74, HBA 3, HBD 3, PSA 79.51, QED 0.45
Compound (SMILES): C/C(=N\NC(N)=S)c1cccc(NC(=O)C(C)C)c1
InChIKey: BMGYXTADSXSLQY-CXUHLZMHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 278.38, ALogP 1.84, HBA 3, HBD 3, PSA 79.51, QED 0.45
Compound (SMILES): CCCCC(=O)Nc1cccc(/C(C)=N/NC(N)=S)c1
InChIKey: IXCVVDQCJSYYQK-LICLKQGHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 292.41, ALogP 2.37, HBA 3, HBD 3, PSA 79.51, QED 0.43
Compound (SMILES): C/C(=N\NC(N)=S)c1cccc(NC(=O)C(C)(C)C)c1
InChIKey: KOYBXUGJMXFFGN-RQZCQDPDSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 292.41, ALogP 2.23, HBA 3, HBD 3, PSA 79.51, QED 0.45
Compound (SMILES): CCCCCC(=O)Nc1cccc(/C(C)=N/NC(N)=S)c1
InChIKey: HEULPDGILNUBST-WOJGMQOQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 306.44, ALogP 2.76, HBA 3, HBD 3, PSA 79.51, QED 0.31
Compound (SMILES): CCCCCCC(=O)Nc1cccc(/C(C)=N/NC(N)=S)c1
InChIKey: HKSUAPZVUWUFOC-XDHOZWIPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 2202 nM (pChEMBL 5.659999847412109)
Descriptors: MW 320.46, ALogP 3.15, HBA 3, HBD 3, PSA 79.51, QED 0.3
Compound (SMILES): C/C(=N\NC(N)=S)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: POMQYEYUUKGEBF-YBFXNURJSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 312.4, ALogP 2.5, HBA 3, HBD 3, PSA 79.51, QED 0.46
Compound (SMILES): C/C(=N\NC(N)=S)c1cccc(NC(=O)Cc2ccccc2)c1
InChIKey: PXHAPDPEMQYETR-UDWIEESQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 326.43, ALogP 2.43, HBA 3, HBD 3, PSA 79.51, QED 0.45
Compound (SMILES): CC(=O)c1cccc(N)c1
InChIKey: CKQHAYFOPRIUOM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of C-terminal His6-tagged CypA (unknown origin) expressed in Escherichia coli C41(DE3) using Suc-Ala-Ala-Cis-Pro-Phe-pNA as substrate by spectrophotometric analysis
Measurement: IC50 > 5000000 nM (pChEMBL 2.3010001182556152)
Descriptors: MW 135.17, ALogP 1.47, HBA 2, HBD 1, PSA 43.09, QED 0.47
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2ccccc2)C1=O
InChIKey: UCCJAMQRFDRLBW-YPKYBTACSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting analysis
Measurement: Ki = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 670.82, ALogP 1.01, HBA 7, HBD 8, PSA 215.76, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(C)C)C1=O
InChIKey: MSVRFNSSYWFYIU-XFQWPLCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 862.92, ALogP 4.42, HBA 7, HBD 7, PSA 206.97, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N(Cc2ccccc2)CC(C)C)C1=O
InChIKey: HQVRNLIDCXUVHE-XFQWPLCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting analysis
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 726.92, ALogP 2.38, HBA 7, HBD 7, PSA 206.97, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(C)C)C1=O
InChIKey: MDLHJQVPQINMDT-PDHQKIGBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting analysis
Measurement: Ki = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 876.94, ALogP 4.81, HBA 7, HBD 7, PSA 206.97, QED 0.04
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(Cc2ccccc2)CC(C)C)C1=O
InChIKey: UQBIFHCYJANWAY-PDHQKIGBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting analysis
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 740.95, ALogP 2.77, HBA 7, HBD 7, PSA 206.97, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)N(C)CC(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CMQPBJQRYACTFV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting analysis
Measurement: Ki = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 822.85, ALogP 3.51, HBA 7, HBD 7, PSA 206.97, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)N(C)CC(=O)N(C)Cc1ccccc1
InChIKey: OHVOJDRKZAWKAU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting analysis
Measurement: Ki = 16050 nM (pChEMBL 4.789999961853027)
Descriptors: MW 686.86, ALogP 1.47, HBA 7, HBD 7, PSA 206.97, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(N)=O)C1=O
InChIKey: VBTIGXSUDIFYPI-GVAUOCQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 594.72, ALogP -0.43, HBA 7, HBD 8, PSA 229.75, QED 0.09
Compound (SMILES): COc1cc(CN2C(=O)CCC2=O)cc(OC)c1OC
InChIKey: SUKLTRWYFFLBHO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 75100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 279.29, ALogP 1.36, HBA 5, HBD 0, PSA 65.07, QED 0.76
Compound (SMILES): COc1ccc(CN2C(=O)CCC2=O)cc1
InChIKey: GXYKEWMYCBTVNR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.24, ALogP 1.34, HBA 3, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): O=C1CCC(=O)N1Cc1ccc(F)cc1
InChIKey: UWLXBKCBVKMPAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 207.2, ALogP 1.47, HBA 2, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): COc1cc(CN2C(=O)C3CC=CCC3C2=O)cc(OC)c1OC
InChIKey: OLEYKPKXSABUOM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 70600 nM (pChEMBL 4.150000095367432)
Descriptors: MW 331.37, ALogP 2.16, HBA 5, HBD 0, PSA 65.07, QED 0.61
Compound (SMILES): COc1ccc(CN2C(=O)C3CC=CCC3C2=O)cc1
InChIKey: JCDHRPAEWHIXHB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 2.15, HBA 3, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1Cc1ccc(F)cc1
InChIKey: RNAIGUHTRRILRE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.28, ALogP 2.28, HBA 2, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): COc1cc(CN2C(=O)c3ccccc3C2=O)cc(OC)c1OC
InChIKey: RPGRHGPHWFRJGI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.34, ALogP 2.51, HBA 5, HBD 0, PSA 65.07, QED 0.79
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(F)cc1
InChIKey: WBYPZQIEVABAGS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 68600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 255.25, ALogP 2.62, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): COc1cc(CN2C(=O)c3ccc(C)cc3C2=O)cc(OC)c1OC
InChIKey: CVTIIWYEXAPUHO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.36, ALogP 2.82, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): COc1ccc(CN2C(=O)c3ccc(C)cc3C2=O)cc1
InChIKey: PTCDANKRMHTDCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.31, ALogP 2.8, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIKey: PXHZVRHUSZNNBN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.27, ALogP 2.93, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): COc1cc(CN2C(=O)c3ccc(C(C)(C)C)cc3C2=O)cc(OC)c1OC
InChIKey: CPPPPTMRZNWMKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.44, ALogP 3.81, HBA 5, HBD 0, PSA 65.07, QED 0.73
Compound (SMILES): COc1ccc(CN2C(=O)c3ccc(C(C)(C)C)cc3C2=O)cc1
InChIKey: SQBLQJAJWNXGHN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.39, ALogP 3.79, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIKey: UPKDHUDHTGGVQZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.36, ALogP 3.92, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): COc1cc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc(OC)c1OC
InChIKey: VFVWBGPGUDWLHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 372.33, ALogP 2.42, HBA 7, HBD 0, PSA 108.21, QED 0.44
Compound (SMILES): COc1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: GYEAQZHGHYVSGK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 312.28, ALogP 2.4, HBA 5, HBD 0, PSA 89.75, QED 0.49
Compound (SMILES): O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1ccc(F)cc1
InChIKey: FLMVARQXYYHCKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.25, ALogP 2.53, HBA 4, HBD 0, PSA 80.52, QED 0.5
Compound (SMILES): COc1cc(CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc(OC)c1OC
InChIKey: CIDSGDXZKDZTFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 396.23, ALogP 3.82, HBA 5, HBD 0, PSA 65.07, QED 0.72
Compound (SMILES): COc1ccc(CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: QSRUHEHUTRHBDP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 336.17, ALogP 3.8, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1c2cc(Cl)c(Cl)cc2C(=O)N1Cc1ccc(F)cc1
InChIKey: GOESPTLWFXTMKF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.14, ALogP 3.93, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): COc1cc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc(OC)c1OC
InChIKey: BJEWGLBROXOOFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.12, ALogP 5.12, HBA 5, HBD 0, PSA 65.07, QED 0.35
Compound (SMILES): COc1ccc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: WWMOURIEUSVACP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.06, ALogP 5.11, HBA 3, HBD 0, PSA 46.61, QED 0.41
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1Cc1ccc(F)cc1
InChIKey: XZZIFOYYBUVRFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.03, ALogP 5.24, HBA 2, HBD 0, PSA 37.38, QED 0.4
Compound (SMILES): COc1cc(CN2C(=O)c3nccnc3C2=O)cc(OC)c1OC
InChIKey: QWLFCIQLKPEPRR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.31, ALogP 1.3, HBA 7, HBD 0, PSA 90.85, QED 0.76
Compound (SMILES): O=C1c2nccnc2C(=O)N1Cc1ccc(F)cc1
InChIKey: MEVVJOOKXVSDOL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.22, ALogP 1.41, HBA 4, HBD 0, PSA 63.16, QED 0.76
Compound (SMILES): COc1cc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc(OC)c1OC
InChIKey: GIKVMAADTSFMLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.66, HBA 5, HBD 0, PSA 65.07, QED 0.64
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1Cc1ccc(F)cc1
InChIKey: JVHUQBLLHSIOMR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.31, ALogP 3.78, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): Cc1ccc(-c2cnc3sc4c(N)ncnc4c3c2)cc1
InChIKey: ALALCIAEYMCOHS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.37, ALogP 3.8, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): COc1ccc(-c2cnc3sc4c(N)ncnc4c3c2)cc1
InChIKey: LMOBYGWAACPURY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.37, ALogP 3.5, HBA 6, HBD 1, PSA 73.92, QED 0.61
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(Cl)cc3)cc12
InChIKey: DICJRBUBIKSAOY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 312.79, ALogP 4.14, HBA 5, HBD 1, PSA 64.69, QED 0.57
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3cccc(Cl)c3)cc12
InChIKey: HECYJHJYBPUTQH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 312.79, ALogP 4.14, HBA 5, HBD 1, PSA 64.69, QED 0.57
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(Cl)c(Cl)c3)cc12
InChIKey: ZBTXOTUPONUXLS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.23, ALogP 4.8, HBA 5, HBD 1, PSA 64.69, QED 0.54
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(Cl)cc3Cl)cc12
InChIKey: FJQYIVWZWHMWKR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 347.23, ALogP 4.8, HBA 5, HBD 1, PSA 64.69, QED 0.54
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(C(F)(F)F)cc3)cc12
InChIKey: DWLIDYVUXMDVQO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 346.34, ALogP 4.51, HBA 5, HBD 1, PSA 64.69, QED 0.55
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(F)cc3F)cc12
InChIKey: GAMSOECPTUHWGO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 314.32, ALogP 3.77, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(Cl)cc3F)cc12
InChIKey: ANUQTCOCHOXYDA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.77, ALogP 4.28, HBA 5, HBD 1, PSA 64.69, QED 0.57
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(F)cc3Cl)cc12
InChIKey: RDQLUYGIOULCSF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 330.78, ALogP 4.28, HBA 5, HBD 1, PSA 64.69, QED 0.57
Compound (SMILES): COc1ccc(-c2cnc3sc4c(N)ncnc4c3c2)c(F)c1
InChIKey: RKCIEJLWQSGCEU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.36, ALogP 3.64, HBA 6, HBD 1, PSA 73.92, QED 0.61
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(Br)cc3)cc12
InChIKey: YJJZDDGUGREAMG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 357.24, ALogP 4.25, HBA 5, HBD 1, PSA 64.69, QED 0.55
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc([N+](=O)[O-])cc3)cc12
InChIKey: YSIJTMOSLJNRIZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 323.34, ALogP 3.4, HBA 7, HBD 1, PSA 107.83, QED 0.45
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc4c(c3)OCO4)cc12
InChIKey: XRBJGODILDBFFI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 322.35, ALogP 3.22, HBA 7, HBD 1, PSA 83.15, QED 0.58
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3cccs3)cc12
InChIKey: XYQWUYOWUDHLCC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 284.37, ALogP 3.55, HBA 6, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3cncnc3)cc12
InChIKey: IKPCAFAGSWVCRB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 280.32, ALogP 2.28, HBA 7, HBD 1, PSA 90.47, QED 0.57
Compound (SMILES): Nc1ncnc2c1sc1nc(-c3ccc(Cl)cc3Cl)ccc12
InChIKey: PRDPPBUPABYLQY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 347.23, ALogP 4.8, HBA 5, HBD 1, PSA 64.69, QED 0.54
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4cnc(N)nc4)ccc31)CN(C(N)=O)CC2
InChIKey: JUEGIFLPHPNATM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 420.56, ALogP 4.48, HBA 5, HBD 2, PSA 103.06, QED 0.52
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4cnc(N)nc4)ccc31)CNCC2
InChIKey: KEJOSCZIEWSAGY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 377.54, ALogP 4.69, HBA 5, HBD 2, PSA 68.76, QED 0.56
Compound (SMILES): CCCCn1c2c(c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc31)CNCC2
InChIKey: SZHIVYRWAORKKD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.53, ALogP 4.16, HBA 4, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc31)CN(C(N)=O)CC2
InChIKey: LPYJYQRRFJCWMT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 481.66, ALogP 5.51, HBA 4, HBD 1, PSA 85.4, QED 0.41
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc31)CN(C)CC2
InChIKey: MCHRYLWQZGOCBY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 452.66, ALogP 6.06, HBA 4, HBD 0, PSA 42.31, QED 0.37
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc31)CNCC2
InChIKey: IHEQUDHSBLIGIK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 438.64, ALogP 5.72, HBA 4, HBD 1, PSA 51.1, QED 0.43
Compound (SMILES): CCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CNCC2
InChIKey: BHROCFGSWMSGNH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 318.46, ALogP 5.06, HBA 2, HBD 1, PSA 16.96, QED 0.71
Compound (SMILES): Cc1cccc(-c2ccc3[nH]c4c(c3c2)CN(C)CC4)c1
InChIKey: PRVDRYOSASDTMJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 276.38, ALogP 4.13, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): Cc1cccc(-c2ccc3[nH]c4c(c3c2)CNCC4)c1
InChIKey: JRCPBBPPMWVRMI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 262.36, ALogP 3.79, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CN(C(N)=O)CC2
InChIKey: JJHMNYBJUFFPGG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.6, ALogP 6.41, HBA 2, HBD 1, PSA 51.26, QED 0.42
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CN(C(C)C)CC2
InChIKey: RPYHTTDBNZDGNF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 416.65, ALogP 7.74, HBA 2, HBD 0, PSA 8.17, QED 0.32
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CN(C)CC2
InChIKey: VIELNKYORSRRCJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 388.6, ALogP 6.97, HBA 2, HBD 0, PSA 8.17, QED 0.38
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CN(Cc1ccccc1)CC2
InChIKey: AUYJQNMLBUAITF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.7, ALogP 8.54, HBA 2, HBD 0, PSA 8.17, QED 0.21
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CNCC2
InChIKey: PYYMOHVDPVXAME-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.57, ALogP 6.62, HBA 2, HBD 1, PSA 16.96, QED 0.44
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4cnc(N)nc4)ccc31)CN(C)CC2
InChIKey: FLKHSDLVKPSLIK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 assessed as deacetylation of N-acetyl lysine residue in p53 (317 to 320) after 30 mins by luciferase-mediated luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.56, ALogP 5.03, HBA 5, HBD 1, PSA 59.97, QED 0.55
Compound (SMILES): CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(F)cn4)n(C)c3c2)ccc1/C=C/C(=O)O
InChIKey: HOFWSEVNXPHVMC-SFQUDFHCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 613.69, ALogP 6.08, HBA 7, HBD 3, PSA 135.44, QED 0.18