lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)C1(O)CCCCC1
InChIKey: KTWQAWSQSOISLN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 7.75 nM (pChEMBL 8.109999656677246)
Descriptors: MW 333.47, ALogP 3.35, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.[I-]
InChIKey: QBMKZMQZHBIKTJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor after 30 mins by scintillation counting analysis
Measurement: Ki = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 340.49, ALogP 4.24, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): C[N+](C)(C)CCOC(=O)C(c1ccccc1)c1ccccc1.[Br-]
InChIKey: ILFQGJPUOKTJFS-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 298.41, ALogP 3.07, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CC[N+](C)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.[Br-]
InChIKey: WMUOPJLADBOCIX-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor after 30 mins by scintillation counting analysis
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 326.46, ALogP 3.85, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): CCN(CC)CCSC(=O)C(O)(c1ccccc1)c1ccccc1
InChIKey: BEJYISOPDBBZRK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 5.38 nM (pChEMBL 8.270000457763672)
Descriptors: MW 343.49, ALogP 3.52, HBA 4, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CC[C@H](C)C(C(=O)OCCCN(CC)CC)c1ccccc1
InChIKey: YHOBTARVXRPKOX-ATNAJCNCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 305.46, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCN4C(=O)CC(c5c[nH]c6ccccc56)C4=O)CC3)c2c1
InChIKey: ZYUVIRYBRCERLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A in rat cerebral cortex 20 mins by liquid scintillation counting analysis
Measurement: Ki = 11620 nM (pChEMBL 4.929999828338623)
Descriptors: MW 484.6, ALogP 4.77, HBA 4, HBD 2, PSA 81.43, QED 0.37
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: XKHPZYLJQATCTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A in rat cerebral cortex 20 mins by liquid scintillation counting analysis
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 458.54, ALogP 4.51, HBA 3, HBD 2, PSA 72.2, QED 0.43
Compound (SMILES): C=CCN(C)CCCC1=C2CC[C@H]([C@H](C)CCCC(C)C)[C@@]2(C)CCC1
InChIKey: YSLAAIXQSARYGU-GZGNHOFSSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of wild type yeast lanosterol synthase expressed in Saccharomyces cerevisiae SMY8[pSM61.21] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 359.64, ALogP 7.24, HBA 1, HBD 0, PSA 3.24, QED 0.35
Compound (SMILES): CNCCCC1=C2CC[C@H]([C@H](C)CCCC(C)C)[C@@]2(C)CCC1
InChIKey: KGRJBTJFGAOBRY-SYYKKAFVSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of wild type yeast lanosterol synthase expressed in Saccharomyces cerevisiae SMY8[pSM61.21] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.58, ALogP 6.35, HBA 1, HBD 1, PSA 12.03, QED 0.39
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2=C(CCCN(C)C)CCC[C@@]21C
InChIKey: MYWUKPIEIKSJKB-KJXAQDMKSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of wild type yeast lanosterol synthase expressed in Saccharomyces cerevisiae SMY8[pSM61.21] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 333.6, ALogP 6.69, HBA 1, HBD 0, PSA 3.24, QED 0.42
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2=C(CCCN3CCCCC3)CCC[C@@]21C
InChIKey: XNENHSJMFMMYLB-QIGHUWCUSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of wild type yeast lanosterol synthase expressed in Saccharomyces cerevisiae SMY8[pSM61.21] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 373.67, ALogP 7.61, HBA 1, HBD 0, PSA 3.24, QED 0.38
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2=C(CCC[n+]3ccccc3)CCC[C@@]21C.[Br-]
InChIKey: MOOOPJGXQHTKAZ-IGFOVWFVSA-M
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of wild type yeast lanosterol synthase expressed in Saccharomyces cerevisiae SMY8[pSM61.21] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 368.63, ALogP 7.11, HBA 0, HBD 0, PSA 3.88, QED 0.32
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2=C(CCC[N+](C)(C)[O-])CCC[C@@]21C
InChIKey: AAPCFZNITYDUBV-KJXAQDMKSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human lanosterol synthase expressed in Saccharomyces cerevisiae SMY8[pSOB1.1] using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.6, ALogP 6.7, HBA 1, HBD 0, PSA 23.06, QED 0.26
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: MGSKAXDKJKXHKT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 486.59, ALogP 5.29, HBA 3, HBD 2, PSA 72.2, QED 0.28
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCN4C(=O)CC(c5c[nH]c6ccccc56)C4=O)CC3)c2c1
InChIKey: WWVWWIXBKONYMX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 498.63, ALogP 5.16, HBA 4, HBD 2, PSA 81.43, QED 0.26
Compound (SMILES): COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1
InChIKey: CVDJQEZVCYECCM-ZDUSSCGKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as ethoxyresorufin O-deethylation after 20 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.49, ALogP -0.18, HBA 8, HBD 3, PSA 106.61, QED 0.54
Compound (SMILES): COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1
InChIKey: RWLTWYHWMURBOO-LBPRGKRZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as ethoxyresorufin O-deethylation after 20 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.48, ALogP -0.04, HBA 8, HBD 3, PSA 106.61, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: VOULHARHCIQTLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 440.09, ALogP 3.75, HBA 4, HBD 1, PSA 97.54, QED 0.44
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: ISKWQHYKQGPESR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 405.02, ALogP 4.8, HBA 3, HBD 1, PSA 74.68, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: TYCSMGJLSZYOCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 361.33, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: ODIGCXXQQQBPBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 347.31, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.5
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: MRRDXZGCMXRGFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 312.24, ALogP 2.09, HBA 5, HBD 1, PSA 117.82, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3nccnc3C2=O)cc1
InChIKey: RDIYOFSCIVXRIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 318.31, ALogP -0.08, HBA 6, HBD 1, PSA 123.32, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3nccnc3C2=O)cc1
InChIKey: WFYXAVWBBGFCFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 304.29, ALogP -0.08, HBA 6, HBD 1, PSA 123.32, QED 0.77
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3nccnc3C2=O)cc1
InChIKey: XDAJHYFGFMWBOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 269.22, ALogP 0.98, HBA 5, HBD 1, PSA 100.46, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIKey: CNFAHVNPEUHGNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 366.4, ALogP 2.28, HBA 4, HBD 1, PSA 97.54, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIKey: MZZZNXUNTMXPRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 352.37, ALogP 2.29, HBA 4, HBD 1, PSA 97.54, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)CCC2=O)cc1
InChIKey: AYNHSSHRIRNWEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 268.29, ALogP -0.02, HBA 4, HBD 1, PSA 97.54, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: CXYJOKAZIWXRHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 254.27, ALogP -0.01, HBA 4, HBD 1, PSA 97.54, QED 0.75
Compound (SMILES): O=C(O)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: ZFHIOWPHEFPSPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 219.2, ALogP 1.04, HBA 3, HBD 1, PSA 74.68, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIKey: DHQMCIMTRYMGID-BETUJISGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 320.37, ALogP 0.79, HBA 4, HBD 1, PSA 97.54, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIKey: YPFHKBFGEADHCD-TXEJJXNPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 306.34, ALogP 0.79, HBA 4, HBD 1, PSA 97.54, QED 0.64
Compound (SMILES): O=C(O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIKey: XELUDRMLYBRSSE-TXEJJXNPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 271.27, ALogP 1.84, HBA 3, HBD 1, PSA 74.68, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIKey: RSINXGPYLWVADR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 316.34, ALogP 1.13, HBA 4, HBD 1, PSA 97.54, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: OIRLQQUZMRVLNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 330.37, ALogP 1.44, HBA 4, HBD 1, PSA 97.54, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: KQTVCJUOCVKUGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 316.34, ALogP 1.44, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)cc1)C2=O
InChIKey: HENFOGMTHOCWFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 281.27, ALogP 2.49, HBA 3, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: KZMYUJCSCDCHAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 372.45, ALogP 2.43, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: ARZLYRMAMRPNLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 358.42, ALogP 2.43, HBA 4, HBD 1, PSA 97.54, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)cc1)C2=O
InChIKey: QIZDHZMUNRZKRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 323.35, ALogP 3.48, HBA 3, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: LQCOMFWTPKKPBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 385.23, ALogP 2.44, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: OFKBAUDTUFJYFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 371.2, ALogP 2.44, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: YNOBZDKRXIQORN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 336.13, ALogP 3.49, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: QANGVWSVBMPVJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 454.12, ALogP 3.74, HBA 4, HBD 1, PSA 97.54, QED 0.43
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JXJHPQHLHQTQQI-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin)-mediated phosphorylation of peptide substrate incubated for 15 mins prior to substrate addition measured after 90 mins by P33-radiolabeled assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 419.44, ALogP 2.26, HBA 9, HBD 3, PSA 171.31, QED 0.31
Compound (SMILES): O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIKey: FKFAEINWPLXTOI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human recombinant adenosine A2A receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 519.03, ALogP 4.52, HBA 6, HBD 1, PSA 82.61, QED 0.42
Compound (SMILES): O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1
InChIKey: LGQDUKMTNABYGE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human recombinant adenosine A2A receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 519.03, ALogP 4.52, HBA 6, HBD 1, PSA 82.61, QED 0.42
Compound (SMILES): O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: YLBAKLXUDHUWLV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human recombinant adenosine A2A receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 519.03, ALogP 4.52, HBA 6, HBD 1, PSA 82.61, QED 0.42
Compound (SMILES): CN(C(=O)CCCc1ccccc1)c1nc2ccccc2c(=O)s1
InChIKey: OJASKMBVLDNDMH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human recombinant adenosine A2A receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.43, ALogP 3.64, HBA 4, HBD 0, PSA 50.27, QED 0.71
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc2ccccc2c(=O)s1
InChIKey: KLNYLDYPZCWDDA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 310.38, ALogP 3.23, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): COc1cccc(CCC(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: YPRGLOMMHZBVJQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 340.4, ALogP 3.24, HBA 5, HBD 1, PSA 68.29, QED 0.77
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(C)=O)C[C@H]1S
InChIKey: WSFQQGCWUCOARG-NMLBUPMWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 451.66, ALogP 2.14, HBA 5, HBD 3, PSA 78.51, QED 0.5
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(=O)CN2C(=O)c3ccccc3C2=O)C[C@H]1S
InChIKey: KJNZDUKNEQXTSO-LIONHTAISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 596.78, ALogP 2.41, HBA 7, HBD 3, PSA 115.89, QED 0.27
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)C[C@H]1S
InChIKey: QDPILJAKSNERSV-YAOOYPAMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 624.83, ALogP 3.19, HBA 7, HBD 3, PSA 115.89, QED 0.23
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(=O)CCCCCN2C(=O)c3ccccc3C2=O)C[C@H]1S
InChIKey: RYDPXGZLAKQPJB-AUAHOFGGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 652.88, ALogP 3.97, HBA 7, HBD 3, PSA 115.89, QED 0.15
Compound (SMILES): O=S(=O)(N[C@@H]1CCC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: YTQYMJLEQVXIPD-SJORKVTESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.48, ALogP 3.61, HBA 4, HBD 2, PSA 55.4, QED 0.81
Compound (SMILES): O=S(=O)(N[C@H]1CCC[C@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: YTQYMJLEQVXIPD-DLBZAZTESA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 349.48, ALogP 3.61, HBA 4, HBD 2, PSA 55.4, QED 0.81
Compound (SMILES): O=S(=O)(N[C@H]1CCC[C@@H]1S)c1ccccc1
InChIKey: IVYZHWRIIPQLOI-QWRGUYRKSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 257.38, ALogP 1.82, HBA 3, HBD 2, PSA 46.17, QED 0.81
Compound (SMILES): O=S(=O)(N[C@H]1CCC[C@@H]1S)c1ccc(-c2ccccc2)cc1
InChIKey: XBPHJVRPJAQGKS-IRXDYDNUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 333.48, ALogP 3.48, HBA 3, HBD 2, PSA 46.17, QED 0.84
Compound (SMILES): O=S(=O)(N[C@H]1CCC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: YTQYMJLEQVXIPD-IRXDYDNUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 349.48, ALogP 3.61, HBA 4, HBD 2, PSA 55.4, QED 0.81
Compound (SMILES): O=S(=O)(N[C@@H]1CCC[C@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: YTQYMJLEQVXIPD-IAGOWNOFSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 349.48, ALogP 3.61, HBA 4, HBD 2, PSA 55.4, QED 0.81
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: WOUSJKQGCHWOAQ-IRXDYDNUSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 313.42, ALogP 4.06, HBA 3, HBD 2, PSA 38.33, QED 0.84
Compound (SMILES): Cl.O=S(=O)(N[C@H]1CNC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: HMRLQVJTSOHCLV-MOGJOVFKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 350.47, ALogP 2.03, HBA 5, HBD 3, PSA 67.43, QED 0.72
Compound (SMILES): NC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIKey: UJWXVGWYDPXCST-HOTGVXAUSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 393.49, ALogP 1.82, HBA 5, HBD 3, PSA 101.73, QED 0.67
Compound (SMILES): CN([C@H]1CN(C(N)=O)C[C@@H]1S)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: BTCYLUBBXQARQV-IRXDYDNUSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 407.52, ALogP 2.16, HBA 5, HBD 2, PSA 92.94, QED 0.74
Compound (SMILES): O=C(NCCN1C(=O)c2ccccc2C1=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIKey: ZXVWNUSVQOQAIY-ZEQRLZLVSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 566.66, ALogP 2.75, HBA 7, HBD 3, PSA 125.12, QED 0.28
Compound (SMILES): CC(=O)NCCCCCC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIKey: MUWDEQLPHWVPPA-GOTSBHOMSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 505.66, ALogP 2.96, HBA 6, HBD 3, PSA 104.81, QED 0.32
Compound (SMILES): Cl.NCCCCCC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIKey: FHORSTUZHMJGTR-GUTACTQSSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 463.63, ALogP 2.79, HBA 6, HBD 3, PSA 101.73, QED 0.37
Compound (SMILES): Cl.NCCCCCC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](O)C1
InChIKey: NCMGDRDFDQYIHA-GUTACTQSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 447.56, ALogP 1.85, HBA 6, HBD 3, PSA 121.96, QED 0.48
Compound (SMILES): Cl.O=S(=O)(N[C@@H]1CNC[C@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: HMRLQVJTSOHCLV-QNBGGDODSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 350.47, ALogP 2.03, HBA 5, HBD 3, PSA 67.43, QED 0.72
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CNC[C@H]1S.Cl
InChIKey: IZCZBRLGTKWIIZ-VWTOLEPZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 409.62, ALogP 1.88, HBA 5, HBD 4, PSA 70.23, QED 0.47
Compound (SMILES): CCCCn1cc(C(=O)c2cccc3ccccc23)c2cccc(O)c21
InChIKey: RERSSQCTZKUWMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 15 mins by liquid scintillation spectrophotometry
Measurement: Ki = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 343.43, ALogP 5.53, HBA 3, HBD 1, PSA 42.23, QED 0.48
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)CC(OC)C(N)=N2)cc1
InChIKey: XBWQSEBJKSPBBV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 3.78, HBA 5, HBD 1, PSA 69.73, QED 0.74
Compound (SMILES): Cn1cc(-c2cc3[nH]nc(-c4cccc(S(N)(=O)=O)c4)c3cc2NC2CCCCC2)cn1
InChIKey: PUJKNBHSGMNWBW-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 450.57, ALogP 4.02, HBA 6, HBD 3, PSA 118.69, QED 0.42
Compound (SMILES): CC(=O)Nc1cccc(-c2n[nH]c3cc(-c4cnn(C)c4)c(NC4CCCCC4)cc23)c1
InChIKey: RIOJOTOJNAHBST-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 428.54, ALogP 5.33, HBA 5, HBD 3, PSA 87.63, QED 0.4
Compound (SMILES): COc1ccc(-c2cnc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)c4ccccc43)nc2)cc1
InChIKey: IDEUQHDUZMBFNX-KVFJJHLMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.63, ALogP 4.76, HBA 6, HBD 2, PSA 90.82, QED 0.53
Compound (SMILES): COc1ccc(-c2cnc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](C(N)=O)(C6)C5)c4ccccc43)nc2)cc1
InChIKey: SAJCFTZASJAEDN-KISMBWHLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.65, ALogP 4.5, HBA 6, HBD 2, PSA 113.68, QED 0.49
Compound (SMILES): COc1ccc(-c2cnc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](OC(N)=O)(C6)C5)c4ccccc43)nc2)cc1
InChIKey: DLDBIFVUGIHIRD-KISMBWHLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.65, ALogP 4.86, HBA 7, HBD 2, PSA 122.91, QED 0.46
Compound (SMILES): CS(=O)(=O)N1CCN(c2cnc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)c4ccccc43)nc2)CC1
InChIKey: PKGINCVLUORIEU-DTZVNRBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.72, ALogP 2.17, HBA 8, HBD 2, PSA 122.21, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)c4ccccc43)nc2)CC1
InChIKey: YVNBAAQRRIKOJV-DCEOMTHXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 566.73, ALogP 2.77, HBA 7, HBD 2, PSA 109.32, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)c4ccccc43)cc2)CC1
InChIKey: WSPHZWFOMITWJU-RLOPOPLLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.74, ALogP 3.38, HBA 6, HBD 2, PSA 96.43, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](C(N)=O)(C6)C5)c4ccccc43)cc2)CC1
InChIKey: HWRSTJLFROXQGG-TUWUEMEQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 592.77, ALogP 3.12, HBA 6, HBD 2, PSA 119.29, QED 0.55
Compound (SMILES): CC(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)c4ccccc43)nc2)CC1
InChIKey: VANVYRKGPFYCRZ-RLOPOPLLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.67, ALogP 3.36, HBA 6, HBD 2, PSA 92.25, QED 0.63
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(N3CCN(S(=O)(=O)C4CC4)CC3)cn2)c2ccccc21
InChIKey: UPRHNSFKNOMQKG-FYDKXEAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 592.77, ALogP 3.3, HBA 7, HBD 2, PSA 109.32, QED 0.55
Compound (SMILES): CC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](C(N)=O)(C6)C5)c4ccccc43)nc2)CC1
InChIKey: RZUKTDWPBQOSBE-PQFSURCISA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 571.77, ALogP 4.35, HBA 6, HBD 2, PSA 98.04, QED 0.57
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)C(C3)C2
InChIKey: AKWMGLFHWVBCBK-YUIFXIQYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 619.79, ALogP 3.04, HBA 7, HBD 2, PSA 132.18, QED 0.51
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1
InChIKey: LWCCEQKYCZQPRK-HBFSDRIKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.55, ALogP 2.37, HBA 7, HBD 1, PSA 126.65, QED 0.51
Compound (SMILES): COC(=S)[S-].[K+]
InChIKey: PEEXCRJDFUVJRT-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 108.19, ALogP 0.85, HBA 2, HBD 1, PSA 9.23, QED 0.36
Compound (SMILES): CCOC(=S)[S-].[K+]
InChIKey: JCBJVAJGLKENNC-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 122.21, ALogP 1.24, HBA 2, HBD 1, PSA 9.23, QED 0.41
Compound (SMILES): CC(C)OC(=S)[S-].[K+]
InChIKey: ZMWBGRXFDPJFGC-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 136.24, ALogP 1.63, HBA 2, HBD 1, PSA 9.23, QED 0.43
Compound (SMILES): CC(C)CCOC(=S)[S-].[K+]
InChIKey: CMXOFNZFIJEFDA-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 164.3, ALogP 2.26, HBA 2, HBD 1, PSA 9.23, QED 0.51
Compound (SMILES): CCCCCOC(=S)[S-].[K+]
InChIKey: YIBBMDDEXKBIAM-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 164.29, ALogP 2.41, HBA 2, HBD 1, PSA 9.23, QED 0.39
Compound (SMILES): CCCCCCCCOC(=S)[S-].[K+]
InChIKey: YEEBCCODSASHMM-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 206.38, ALogP 3.58, HBA 2, HBD 1, PSA 9.23, QED 0.39
Compound (SMILES): S=C([S-])OC1CCCC1.[K+]
InChIKey: TVLAOGVTDQGZIV-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 162.28, ALogP 2.16, HBA 2, HBD 1, PSA 9.23, QED 0.47
Compound (SMILES): S=C([S-])OC1CCCCC1.[K+]
InChIKey: GZFUTXWXSUUNAK-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 176.31, ALogP 2.55, HBA 2, HBD 1, PSA 9.23, QED 0.49
Compound (SMILES): CN(C)CCOC(=S)[S-].[K+]
InChIKey: NMHBSPSUDFTAHT-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 165.28, ALogP 0.78, HBA 3, HBD 1, PSA 12.47, QED 0.49
Compound (SMILES): CN(C)CCOCCOC(=S)[S-].[K+]
InChIKey: LIIWJTHPKCFPDS-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 209.34, ALogP 0.8, HBA 4, HBD 1, PSA 21.7, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)NCCCCOC(=S)[S-].[K+]
InChIKey: CPBNELDTPDSAFX-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 265.4, ALogP 2.52, HBA 4, HBD 2, PSA 47.56, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCOC(=S)[S-].[K+]
InChIKey: UCMIGRQJOWRCRA-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 293.45, ALogP 3.3, HBA 4, HBD 2, PSA 47.56, QED 0.43
Compound (SMILES): S=C([S-])OCc1ccccc1.[K+]
InChIKey: NIONVQFBKDTMHR-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 184.29, ALogP 2.42, HBA 2, HBD 1, PSA 9.23, QED 0.56
Compound (SMILES): S=C([S-])OCC(c1ccccc1)c1ccccc1.[K+]
InChIKey: QGXOTXNKZBHCAR-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 274.41, ALogP 4.05, HBA 2, HBD 1, PSA 9.23, QED 0.67
Compound (SMILES): S=C([S-])OCCc1ccccn1.[K+]
InChIKey: BQNGLPMWFRUZBU-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 74.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 199.3, ALogP 1.86, HBA 3, HBD 1, PSA 22.12, QED 0.59
Compound (SMILES): S=C([S-])OCC12CC3CC(CC(C3)C1)C2.[K+]
InChIKey: LNVDABQXFDBQMC-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 242.41, ALogP 3.43, HBA 2, HBD 1, PSA 9.23, QED 0.59
Compound (SMILES): S=C([S-])OCCC12CC3CC(CC(C3)C1)C2.[K+]
InChIKey: PBCOCTJODCDUPP-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 256.44, ALogP 3.82, HBA 2, HBD 1, PSA 9.23, QED 0.61
Compound (SMILES): S=C([S-])SCc1ccccc1.[K+]
InChIKey: CFGOTYXJWPVDSC-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 200.35, ALogP 3.13, HBA 2, HBD 1, PSA 0, QED 0.58
Compound (SMILES): N#CNC(=S)[S-].[K+]
InChIKey: LPNIUJIIVRLXBT-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 118.19, ALogP 0.27, HBA 2, HBD 2, PSA 35.82, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccc(F)cc1C(F)(F)F
InChIKey: XISIJMIPHPQCQQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B in human MIAPaCa2 cells assessed as reduction of phosphorylation of histone H3
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 492.43, ALogP 6.23, HBA 4, HBD 3, PSA 86.88, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccccc1
InChIKey: XLSPYLMTRXPYKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of Flt4 (unknown origin)
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 406.45, ALogP 5.07, HBA 4, HBD 3, PSA 86.88, QED 0.36
Compound (SMILES): FC(F)(F)c1onc(-c2ccc(Cl)o2)c1-c1ccccc1
InChIKey: PAJDTRQTUSXNOW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr by radioimmunoassay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 313.66, ALogP 5.27, HBA 3, HBD 0, PSA 39.17, QED 0.65
Compound (SMILES): Cc1ccc(-c2noc(C)c2-c2ccccc2)o1
InChIKey: SXNVEZCCWFOWDA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr by radioimmunoassay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 239.27, ALogP 4.22, HBA 3, HBD 0, PSA 39.17, QED 0.67
Compound (SMILES): CC(=O)OCc1onc(-c2ccc(Cl)o2)c1-c1ccccc1
InChIKey: QHXHUHXSKMAPFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr by radioimmunoassay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.73, ALogP 4.32, HBA 5, HBD 0, PSA 65.47, QED 0.67
Compound (SMILES): Cc1onc(-c2ccc(Br)o2)c1-c1ccccc1
InChIKey: JHMGVWICIJTVHP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 level after 1 hr by radioimmunoassay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 304.14, ALogP 4.67, HBA 3, HBD 0, PSA 39.17, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2
InChIKey: KLJVDMAOKMSBQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.52, ALogP 2.37, HBA 8, HBD 2, PSA 99.69, QED 0.62
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC(F)C3)ncnn12
InChIKey: NXNPDXUSIAPGFQ-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.4, ALogP 3.68, HBA 7, HBD 0, PSA 64.14, QED 0.46