lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cncc(OC2CNC2)c1
InChIKey: QTFWLMMAUAFUMN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 150.18, ALogP 0.43, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): O=P(O)(O)C(Cc1cccc2cccnc12)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: RZMPSTCSWYMNIQ-MIHMCVIASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition against recombinant human Endothelin converting enzyme 1 activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.5, ALogP 4.03, HBA 6, HBD 4, PSA 136.91, QED 0.22
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIKey: ATIOCNGHDSWCGA-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 497.5, ALogP 4.2, HBA 7, HBD 3, PSA 159.31, QED 0.16
Compound (SMILES): O=c1oc(Nc2nc[nH]n2)nc2ccccc12
InChIKey: XJSCZAYNFUZFPP-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 229.2, ALogP 1.05, HBA 6, HBD 2, PSA 96.7, QED 0.68
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cccc([N+](=O)[O-])c3c2O)cc1
InChIKey: RVAUDRRVJOFJJT-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 483.48, ALogP 4.61, HBA 8, HBD 4, PSA 172.12, QED 0.16
Compound (SMILES): O=c1oc(Nc2cc(Cl)ccc2Cl)nc2ccccc12
InChIKey: ZABGGFDOFFLQFO-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.14, ALogP 4.24, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1C
InChIKey: FGIGTXAIHYDNLU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonistic activity for Corticotropin releasing factor receptor 1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.75, ALogP 6.03, HBA 4, HBD 1, PSA 41.05, QED 0.64
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: GKGPUCZXROZVOR-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 414.51, ALogP 6.42, HBA 2, HBD 1, PSA 41.99, QED 0.36
Compound (SMILES): CC(C)(C)C12COC(c3ccc(C#N)cc3)(OC1)OC2
InChIKey: SRTDSGMDDPOYGJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit gamma-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23574
Assay: Inhibition of GABA-stimulated 36Cl- uptake by membrane vesicles of rat cerebral cortex
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 273.33, ALogP 2.78, HBA 4, HBD 0, PSA 51.48, QED 0.79
Compound (SMILES): C#Cc1ccc(C23OCC(C(C)(C)C)(CO2)C(C#N)O3)cc1
InChIKey: KOTGUJCMDOQJFB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit gamma-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23574
Assay: Inhibition of GABA-stimulated 36Cl- uptake by membrane vesicles of rat cerebral cortex
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 297.35, ALogP 2.78, HBA 4, HBD 0, PSA 51.48, QED 0.75
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1
InChIKey: BLFPEKXTSDYQOQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 424.59, ALogP 3.65, HBA 5, HBD 0, PSA 40.95, QED 0.68
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCCCC3)cc2)CC1
InChIKey: SYNTUEMBUHFZEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine D2 receptors in rat brain synaptosomal preparations
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 421.59, ALogP 4.42, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): O=C(Nc1ccc(OCCCCCCCn2cnnn2)cc1)C1=C(O)CN(c2ccc(Cl)cc2)C1=O
InChIKey: SXGJFXLBBNEVTF-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 510.98, ALogP 4.15, HBA 8, HBD 2, PSA 122.47, QED 0.28
Compound (SMILES): Nc1ccc2c(O)c(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)c(O)nc2c1
InChIKey: WZGYPLPGJZFPBM-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.5, ALogP 4.28, HBA 7, HBD 5, PSA 155, QED 0.21
Compound (SMILES): NCCCCC(NC(=O)C1CCC1)C(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1C(=O)O.O=C(O)C(F)(F)F
InChIKey: WYLMFRVBTIYYGD-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Compound was evaluated for inhibition of porcine plasma Angiotensin I converting enzyme by using fluorometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 528.65, ALogP 1.55, HBA 6, HBD 4, PSA 158.9, QED 0.25
Compound (SMILES): COc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2-c1ccc2c(c1)OCO2
InChIKey: QVBGHNXDORISAP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 431.4, ALogP 4.46, HBA 7, HBD 1, PSA 88.38, QED 0.51
Compound (SMILES): Cc1cccc2nc(Nc3ccccc3I)oc(=O)c12
InChIKey: GTQDSHAFWNOQLE-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 378.17, ALogP 3.84, HBA 4, HBD 1, PSA 55.13, QED 0.69
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2cc(Cl)cc(Cl)c12
InChIKey: KBLNXZMATSDKCA-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 433.03, ALogP 4.84, HBA 4, HBD 1, PSA 55.13, QED 0.59
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2cc(Cl)c(Cl)cc12
InChIKey: CREGIWQEAJRXDS-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.03, ALogP 4.84, HBA 4, HBD 1, PSA 55.13, QED 0.59
Compound (SMILES): CN(C)C(=O)C(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: FLFKTULMQZFHSS-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 409.49, ALogP 4.46, HBA 3, HBD 1, PSA 62.3, QED 0.53
Compound (SMILES): COc1ccc(-c2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc(OC)c(OC)cc23)cc1OC
InChIKey: OVPKPOGJHFVIFR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 491.5, ALogP 4.82, HBA 8, HBD 1, PSA 97.61, QED 0.37
Compound (SMILES): O=C(O)c1c(-c2ccc3c(c2)OCO3)c2cc(OCc3ccccc3)ccc2n1-c1ccc2c(c1)OCO2
InChIKey: XJEFQVHNUODKBN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 507.5, ALogP 6.03, HBA 7, HBD 1, PSA 88.38, QED 0.3
Compound (SMILES): c1cncc(OC2CCCNC2)c1
InChIKey: GHJPZQCAVQYABA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 178.23, ALogP 1.21, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(/C=c2/[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1
InChIKey: QWSPAZWVAYSFKE-GAHATOAQSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by complex assay.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 573.67, ALogP 3.84, HBA 6, HBD 4, PSA 141.35, QED 0.18
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccccc3)C2=O)cc1
InChIKey: RNEIERACNKLMMS-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 452.51, ALogP 4.29, HBA 5, HBD 3, PSA 116.17, QED 0.33
Compound (SMILES): COc1cc2nc(O)c(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)c(O)c2cc1OC
InChIKey: JZDJMNBIEHYGSB-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 498.53, ALogP 4.72, HBA 8, HBD 4, PSA 147.44, QED 0.25
Compound (SMILES): O=C(NC(c1ccccc1)C(F)(F)F)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: ZSLSSZDNNDSSEF-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 406.41, ALogP 5.94, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): O=c1oc(Nc2nncs2)nc2ccccc12
InChIKey: LTVPCTZQHFTMEN-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 246.25, ALogP 1.78, HBA 7, HBD 1, PSA 80.91, QED 0.74
Compound (SMILES): O=c1oc(NCc2ccsc2)nc2ccccc12
InChIKey: VWRQBDKIKQPOSG-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 258.3, ALogP 2.86, HBA 5, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cc1cccc(C)c1Nc1nc2ccccc2c(=O)o1
InChIKey: PBBZOXGGNKLSRZ-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 266.3, ALogP 3.55, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): c1cncc(OC2CCNC2)c1
InChIKey: DCWKRPJLVIHGCZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccc4ccccc4c3)C2=O)cc1
InChIKey: YCGQFCCWUJUMLM-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 502.57, ALogP 5.44, HBA 5, HBD 3, PSA 116.17, QED 0.22
Compound (SMILES): COc1cc(Br)c(-n2c(O)nc3c(-c4ccccc4C(F)(F)F)nc(C)nc32)c(OC)c1
InChIKey: FNFWALVJZBSLDZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonistic activity for Corticotropin releasing factor receptor 1
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 509.28, ALogP 5.3, HBA 7, HBD 1, PSA 82.29, QED 0.4
Compound (SMILES): CC[C@@H](NC(=O)c1c(OCC(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: RJIWGNBRTQFKBW-OAQYLSRUSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 440.5, ALogP 5.25, HBA 4, HBD 2, PSA 88.52, QED 0.39
Compound (SMILES): CN(C)C[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: OVBJWAADALGYKQ-RUZDIDTESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 1068 nM (pChEMBL 5.96999979019165)
Descriptors: MW 395.51, ALogP 4.93, HBA 3, HBD 1, PSA 45.23, QED 0.5
Compound (SMILES): COC(=O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccc(Cl)cc3)C2=O)cc1
InChIKey: WSHUYJLLUAMNGJ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.98, ALogP 5.03, HBA 6, HBD 2, PSA 105.17, QED 0.24
Compound (SMILES): O=c1oc(Nc2c(Cl)cccc2Cl)nc2ccccc12
InChIKey: YWFXJRLRNWPHKV-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 307.14, ALogP 4.24, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CSc1ccccc1Nc1nc2ccccc2c(=O)o1
InChIKey: CQXGQHLOHKPGQW-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 284.34, ALogP 3.65, HBA 5, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): O=c1oc(Nc2ccccc2OC(F)(F)F)nc2ccccc12
InChIKey: QMPGYVFSCPYRTB-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.24, ALogP 3.83, HBA 5, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): O=P(O)(O)C(N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1)c1cccc2ccccc12
InChIKey: FRQBPLBJSVAMMC-RMVMEJTISA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition against recombinant human Endothelin converting enzyme 1 activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.48, ALogP 4.77, HBA 5, HBD 4, PSA 124.02, QED 0.23
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-AYFBDAFISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 by displacement of [3H]U-86170.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): c1cncc(O[C@@H]2CCNC2)c1
InChIKey: DCWKRPJLVIHGCZ-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(F)cc3c2O)cc1
InChIKey: QQSYCHMUJRGOBQ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 456.47, ALogP 4.84, HBA 6, HBD 4, PSA 128.98, QED 0.3
Compound (SMILES): COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: UXDFUVFNIAJEGM-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 318.37, ALogP 3.21, HBA 5, HBD 1, PSA 57.15, QED 0.85
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MQNYRKWJSMQECI-QFIPXVFZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of radiolabeled SB 222200 from human NK3 receptor
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 380.49, ALogP 6.09, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): CC[C@@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MQNYRKWJSMQECI-JOCHJYFZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 380.49, ALogP 6.09, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): O=c1oc(Nc2ccc(I)cc2)nc2ccccc12
InChIKey: KXLZEFPIBPQEAU-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 364.14, ALogP 3.54, HBA 4, HBD 1, PSA 55.13, QED 0.71
Compound (SMILES): O=c1oc(Nc2cccc(I)c2)nc2ccccc12
InChIKey: WYMRITRBODIZES-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 364.14, ALogP 3.54, HBA 4, HBD 1, PSA 55.13, QED 0.71
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2ccccc12
InChIKey: NVDRCKMNVTXDHD-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 364.14, ALogP 3.54, HBA 4, HBD 1, PSA 55.13, QED 0.71
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIKey: PEQGYMXQLPTOBM-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 521.4, ALogP 5.59, HBA 5, HBD 3, PSA 116.17, QED 0.25
Compound (SMILES): COc1cccc2c1C1CCN(CCc3ccccc3)[C@H]1CC2
InChIKey: PPFLJANGUQOHFJ-GGYWPGCISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was evaluated for the binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in cloned CHO cells
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 307.44, ALogP 4.04, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCCN1CCC2c3cccc(O)c3CCC21
InChIKey: SHOJVFLWKSRVPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=c1oc(NCC(F)(F)F)nc2ccccc12
InChIKey: APYJVSFAGHRWFY-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 244.17, ALogP 2.16, HBA 4, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): Nc1nc2ccccc2c(=O)o1
InChIKey: YYPXNAAEYOJYES-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase was determined
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 162.15, ALogP 0.77, HBA 4, HBD 1, PSA 69.12, QED 0.62
Compound (SMILES): C=CCN1CCC2c3c(cccc3OC)CC[C@@H]21
InChIKey: VRRJFCMGNMFNOE-KZUDCZAMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): c1ccc(-c2cncc(O[C@@H]3CCNC3)c2)cc1
InChIKey: SGCDVZSPNVYMKM-CQSZACIVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 240.31, ALogP 2.49, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Clc1ncc(O[C@@H]2CCNC2)cc1Br
InChIKey: SSZZSICQMXUHQC-ZCFIWIBFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 277.55, ALogP 2.24, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(I)cc3c2O)cc1
InChIKey: BRAXEJGNOSWQKF-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 564.38, ALogP 5.31, HBA 6, HBD 4, PSA 128.98, QED 0.18
Compound (SMILES): CCC(NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MQNYRKWJSMQECI-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 380.49, ALogP 6.09, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): COc1ccc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(-c3ccccc3)c2c1
InChIKey: BLTDJTIBJOLYTK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 387.39, ALogP 4.73, HBA 5, HBD 1, PSA 69.92, QED 0.55
Compound (SMILES): O=c1oc(Nc2ccccc2)nc2ccccc12
InChIKey: UUMLXNZZKFQMMR-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 238.25, ALogP 2.93, HBA 4, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): C=CCN1CCC2c3cccc(OC)c3CC[C@@H]21
InChIKey: ZRAGXRIXRXDXCR-WUJWULDRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCCOc1ccc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2c1
InChIKey: OYUYFTQOLVQNJA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 473.48, ALogP 5.3, HBA 7, HBD 1, PSA 88.38, QED 0.39
Compound (SMILES): Cc1cc(O[C@@H]2CCNC2)cnc1Cl
InChIKey: LQQHYGJSIKIVRV-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 212.68, ALogP 1.78, HBA 3, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(N2CC(O)=C(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)C2=O)cc1
InChIKey: ZXHXXYVGQHQWDL-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.56, ALogP 4.25, HBA 6, HBD 4, PSA 145.27, QED 0.23
Compound (SMILES): O=c1oc(NCCc2ccccc2I)nc2ccccc12
InChIKey: GWCCLNKNQSLLPH-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 392.2, ALogP 3.45, HBA 4, HBD 1, PSA 55.13, QED 0.69
Compound (SMILES): CNc1nc2ccccc2c(=O)o1
InChIKey: DHZSTPSBUNTJIL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase was determined
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 176.18, ALogP 1.23, HBA 4, HBD 1, PSA 55.13, QED 0.71
Compound (SMILES): COc1cccc(-c2c(C(=O)O)n(-c3ccc4c(c3)OCO4)c3ccc(OC)cc23)c1
InChIKey: ZNONZUGWGQAXGQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 417.42, ALogP 4.74, HBA 6, HBD 1, PSA 79.15, QED 0.51
Compound (SMILES): COc1ccc(-n2c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3ccccc32)cc1
InChIKey: DBJPCGMGGNNEAZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 387.39, ALogP 4.73, HBA 5, HBD 1, PSA 69.92, QED 0.55
Compound (SMILES): O=C(Nc1ccc(OCCCCCCCn2cnnn2)cc1)c1c(O)nc2ccc(-c3cc4ccccc4s3)cc2c1O
InChIKey: PRPHKUDXICJZSD-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 594.7, ALogP 6.8, HBA 10, HBD 3, PSA 135.28, QED 0.13
Compound (SMILES): COc1ccc(-c2cccc3c(O)c(C(=O)Nc4ccc(OCCCCCCCC(=O)O)cc4)c(O)nc23)cc1
InChIKey: HGXVBQRDLSOHOW-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 544.6, ALogP 6.38, HBA 7, HBD 4, PSA 138.21, QED 0.14
Compound (SMILES): CC[C@@H](NC(=O)c1c(Cl)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: TWQGEAWDDBNDPV-HXUWFJFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 400.91, ALogP 6.44, HBA 2, HBD 1, PSA 41.99, QED 0.42
Compound (SMILES): C=CCN1CCC2c3cccc(O)c3CCC21
InChIKey: MHHLELSXRBTNRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Nc1ccc2nc(O)c(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)c(O)c2c1
InChIKey: URTOXNOXPRGXQM-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 453.5, ALogP 4.28, HBA 7, HBD 5, PSA 155, QED 0.21
Compound (SMILES): COc1cc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OCc1ccccc1
InChIKey: BOQQYCYLUTYLGS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 551.55, ALogP 6.1, HBA 8, HBD 1, PSA 97.61, QED 0.25
Compound (SMILES): CC[C@@H](NC(=O)c1c(F)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: IIEHDEIYBXAKDR-HXUWFJFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 384.45, ALogP 5.92, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): O=C(O)c1c(-c2ccc3c(c2)OCO3)c2cc3c(cc2n1Cc1ccc2c(c1)OCO2)OCO3
InChIKey: PGDSQHCYBSJOHQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 459.41, ALogP 4.24, HBA 8, HBD 1, PSA 97.61, QED 0.48
Compound (SMILES): COc1ccc(-n2c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3cc(OC)ccc32)cc1
InChIKey: JUSDJOXOWICNLZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 417.42, ALogP 4.74, HBA 6, HBD 1, PSA 79.15, QED 0.51
Compound (SMILES): COc1cc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OC
InChIKey: QXUMYHYMXFAQPE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 475.45, ALogP 4.53, HBA 8, HBD 1, PSA 97.61, QED 0.43
Compound (SMILES): O=c1oc(Nc2ccccc2Cl)nc2ccccc12
InChIKey: ANLDBEZHIRNLQU-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 272.69, ALogP 3.59, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=C(O)c1c(-c2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1-c1ccccc1
InChIKey: PEKHHFMAPLLVON-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.81, ALogP 5.38, HBA 4, HBD 1, PSA 60.69, QED 0.51
Compound (SMILES): Cc1ccccc1Nc1nc2ccccc2c(=O)o1
InChIKey: ONVPEWWLIQOMJB-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 252.27, ALogP 3.24, HBA 4, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): O=c1oc(Nc2nccs2)nc2ccccc12
InChIKey: UIQADKIQCPHBQD-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 245.26, ALogP 2.39, HBA 6, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2cc([N+](=O)[O-])ccc12
InChIKey: FPVBAAYYWDYGKN-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 409.14, ALogP 3.44, HBA 6, HBD 1, PSA 98.27, QED 0.4
Compound (SMILES): COc1cc2nc(Nc3ccccc3I)oc(=O)c2cc1OC
InChIKey: IEKFPDWYWYXPDJ-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 424.19, ALogP 3.55, HBA 6, HBD 1, PSA 73.59, QED 0.65
Compound (SMILES): CC(C)Oc1c(C(=O)O)sc2ccc(OCc3ccccc3)cc12
InChIKey: MFIHFDWJBWXRFD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was evaluated for the receptor binding activity in rabbit artery vascular smooth muscle cells expressing Endothelin A receptor
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 342.42, ALogP 4.97, HBA 4, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): CCCCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(CC)c1ccccc1
InChIKey: RBDFPECNPXDUQF-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 422.57, ALogP 7.13, HBA 2, HBD 1, PSA 41.99, QED 0.33
Compound (SMILES): CCCN1CCC2c3c(O)cccc3CCC21
InChIKey: UVOXCNCVSFLEPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C=CCN1CCC2c3c(O)cccc3CCC21
InChIKey: NLAWPJROLJRPAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1ccc2c(=O)oc(Nc3ccccc3I)nc2c1
InChIKey: MPYUGKJGVBNBRP-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 394.17, ALogP 3.54, HBA 5, HBD 1, PSA 64.36, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2-c1ccccc1
InChIKey: OBVDNWFVCACROJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 387.39, ALogP 4.73, HBA 5, HBD 1, PSA 69.92, QED 0.55
Compound (SMILES): COc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2Cc1ccc2c(c1)OCO2
InChIKey: ILZVJSNYGMVWLP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 445.43, ALogP 4.52, HBA 7, HBD 1, PSA 88.38, QED 0.48
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3cccc4ccccc34)C2=O)cc1
InChIKey: FNVYHHSRMWJJOQ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.57, ALogP 5.44, HBA 5, HBD 3, PSA 116.17, QED 0.22
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc([N+](=O)[O-])cc3c2O)cc1
InChIKey: IMZSHAPVERWPQP-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 483.48, ALogP 4.61, HBA 8, HBD 4, PSA 172.12, QED 0.16
Compound (SMILES): Cc1cccc2nc(NC(C)C)oc(=O)c12
InChIKey: KYGGCZMWHBADHK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase was determined
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 218.26, ALogP 2.32, HBA 4, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): COc1ccc2nc(Nc3ccccc3I)oc(=O)c2c1
InChIKey: XWUFGDIXAGRLID-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 394.17, ALogP 3.54, HBA 5, HBD 1, PSA 64.36, QED 0.69
Compound (SMILES): CCCCCc1ccc2nc(O)c(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)c(O)c2c1
InChIKey: DAGCNPPCCNAUEF-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 508.62, ALogP 6.44, HBA 6, HBD 4, PSA 128.98, QED 0.17
Compound (SMILES): NC(=O)[C@@H](Cc1ccc2ccccc2c1)NCc1c[nH]c2ccccc12
InChIKey: HHYJJFFVZCZRNO-OAQYLSRUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 5 receptor
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 343.43, ALogP 3.51, HBA 2, HBD 3, PSA 70.91, QED 0.5
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccc2ccccc2c1
InChIKey: NDGXLFMTOPBCAY-NRFANRHFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 343.43, ALogP 3.51, HBA 2, HBD 3, PSA 70.91, QED 0.5
Compound (SMILES): Cc1cc(C)nc(N2C(=O)Cc3ccccc3C2=O)c1
InChIKey: HZZRADCXFWEWAW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity (RA2) against Prostaglandin G/H synthase 2 was calculated relative to aspirin
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 266.3, ALogP 2.43, HBA 3, HBD 0, PSA 50.27, QED 0.74
Compound (SMILES): COc1ccc(CN[C@@H](CCCN=C(N)N)C(N)=O)cc1OC
InChIKey: JVPAAHOIVMGKJI-NSHDSACASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.4, ALogP -0.3, HBA 5, HBD 4, PSA 137.98, QED 0.26
Compound (SMILES): CCN(CC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: CSMRGHZZEGLTNF-WDJPJFJCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 454.52, ALogP 3.13, HBA 6, HBD 1, PSA 88.54, QED 0.66
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2C(=O)c2ccco2)cc1
InChIKey: PWNGGMWHTATATP-BULFRSBZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 435.43, ALogP 3.7, HBA 6, HBD 1, PSA 98.44, QED 0.65
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2C(=O)Nc2ccccc2)cc1
InChIKey: KEBMJEIVAFVSMB-NKKJXINNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 460.49, ALogP 4.5, HBA 5, HBD 2, PSA 97.33, QED 0.58
Compound (SMILES): Cc1cc(C)c(C)c(N2C(=O)c3ccccc3C2=O)c1C
InChIKey: IPJVHLKFRAXJAQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity (RA2) against Prostaglandin G/H synthase 2 was calculated relative to aspirin
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 279.34, ALogP 3.72, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(N)=O)cc1
InChIKey: CQNUXGPALBHTAC-RYGJVYDSSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum
Measurement: IC50 = 3274 nM (pChEMBL 5.489999771118164)
Descriptors: MW 398.42, ALogP 1.75, HBA 6, HBD 2, PSA 111.32, QED 0.76
Compound (SMILES): COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
InChIKey: HJORMJIFDVBMOB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Induction of SQSTM1-dependent intracellular redistribution of GFP-tagged PDE4A4 assessed as maximal accretion of enzyme into foci
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 275.35, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCCc1cc(C(=O)O)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
InChIKey: JPPYWKVKLSBQJM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]endhothelin-3 from human ETB receptor stably expressed in CHO cells Membrane assessed as inhibition constant at 25 degC incubated for 4 hrs by saturation binding assay
Measurement: Ki = 1418 nM (pChEMBL 5.849999904632568)
Descriptors: MW 539.61, ALogP 4.81, HBA 7, HBD 2, PSA 128.23, QED 0.38
Compound (SMILES): N#Cc1ccc(C2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibitory concentration against human cytochrome P450 11B1 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): COC(CC(C)C)c1ccc2cc(-c3ccc(CC(Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)(O)O)c2n1
InChIKey: USHZWXCUJLENMD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 826.77, ALogP 8.64, HBA 7, HBD 4, PSA 167.89, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: RCYZJMHAZBYKMI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 674.67, ALogP 6.2, HBA 6, HBD 3, PSA 148.4, QED 0.15
Compound (SMILES): O=C(OCc1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(c1ccccc1)n1nnc2ccccc21
InChIKey: QAWXEOBACQVHDL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 563.5, ALogP 5.39, HBA 6, HBD 2, PSA 114.54, QED 0.18
Compound (SMILES): Cc1cc(C)cc(N2C(=O)Cc3ccccc3C2=O)c1
InChIKey: HLJRVGAXEPARRJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity (RA2) against Prostaglandin G/H synthase 2 was calculated relative to aspirin
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 265.31, ALogP 3.03, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): NNC(=O)c1ccncc1
InChIKey: QRXWMOHMRWLFEY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 137.14, ALogP -0.31, HBA 3, HBD 2, PSA 68.01, QED 0.32
Compound (SMILES): Cc1cc(C)c(C)c(N2C(=O)c3ccccc3C2=O)c1
InChIKey: FJKRILLXRFSKAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity (RA2) against Prostaglandin G/H synthase 2 was calculated relative to aspirin
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 265.31, ALogP 3.41, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): Cc1cc(C)cc(N2C(=O)c3ccccc3C2=O)c1
InChIKey: QRYFDLJSGLUOCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity (RA2) against Prostaglandin G/H synthase 2 was calculated relative to aspirin
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 251.28, ALogP 3.1, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): O=C1/C(=C\c2ccncc2)C(c2ccc(Cl)cc2)Cn2cccc21
InChIKey: OMGJLQMHGRFTAP-ATVHPVEESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase cytochrome P450 19A1 activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 334.81, ALogP 4.6, HBA 3, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): CCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: DLBQFLWCDFTEQG-OAHLLOKOSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 expressed in Hi5 cells
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.36, ALogP 3.08, HBA 6, HBD 2, PSA 100.9, QED 0.48