lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1cccnc1)c1cccc(C(F)(F)F)c1
InChIKey: VAFIUNNEDCNHDT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 363.77, ALogP 5.04, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): CCCC(=O)N1CC[C@H](C(=O)Nc2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1
InChIKey: LDBLVRGRVILSTH-ZEQRLZLVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 504.59, ALogP 3.83, HBA 6, HBD 3, PSA 120.86, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CCN(C)C)C2=O)c1
InChIKey: WHGIYSAHSDUFNI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 455.56, ALogP 3.89, HBA 4, HBD 2, PSA 77.04, QED 0.59
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(C#N)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: VTSJQRLMWJWFHV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 409.45, ALogP 3.52, HBA 4, HBD 2, PSA 97.59, QED 0.69
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)NC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: ZNCOVHFRMJEGMK-ZEQRLZLVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 533.63, ALogP 4.01, HBA 6, HBD 4, PSA 132.89, QED 0.28
Compound (SMILES): COc1cc(Cl)ccc1C(O)(c1ccccc1)c1cccnc1
InChIKey: VUGOEPFUNLHIBN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 325.8, ALogP 4.03, HBA 3, HBD 1, PSA 42.35, QED 0.79
Compound (SMILES): COc1ccccc1C(c1ccccc1)n1ccnc1
InChIKey: HFOVUZVEKOQRFF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 264.33, ALogP 3.53, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VVYSJNRLNVGHLZ-SFTDATJTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 434.5, ALogP 2.79, HBA 6, HBD 4, PSA 112.58, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)OCc4cscn4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: AOAODEKDRRDLGQ-DQEYMECFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 575.65, ALogP 4.3, HBA 9, HBD 3, PSA 142.98, QED 0.21
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)OCc4nccs4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: JOHYDRPBWMKVTC-ZEQRLZLVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 575.65, ALogP 4.3, HBA 9, HBD 3, PSA 142.98, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CCO)C2=O)c1
InChIKey: FEDPHEUPXHITDF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 428.49, ALogP 3.32, HBA 4, HBD 3, PSA 94.03, QED 0.58
Compound (SMILES): COC(=O)CCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: WYICLMRNBNQBNX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 375.47, ALogP 5.53, HBA 4, HBD 0, PSA 48.42, QED 0.36
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc(C(=O)O)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: PICDFDQFHOVESX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.45, ALogP 3.35, HBA 4, HBD 3, PSA 111.1, QED 0.59
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1)C(=O)O
InChIKey: BHZGPWWJYFBUPW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.5, ALogP 5.8, HBA 5, HBD 1, PSA 77.88, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N)C(=O)NCCc1ccccc1
InChIKey: UFZFZIFQIKBQDH-NGXZDTIWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 491.64, ALogP 2.43, HBA 4, HBD 5, PSA 129.11, QED 0.27
Compound (SMILES): O=C(O)CNC(=O)[C@@H]1CCCN1C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: RRIOZKGLISHEDX-WBBUDUBFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 595.74, ALogP 4.03, HBA 4, HBD 3, PSA 115.81, QED 0.45
Compound (SMILES): CCCN1CCCC12COc1cccc(OC)c1C2
InChIKey: VNEQQDVYANFDGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity to 5-HT1B receptors using rat cortex+striatum + globus pallidus,[3H]-5-OH-tryptamine, and serotonin for NSB
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 261.36, ALogP 2.87, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)OCc2ccccc2)C1=O
InChIKey: MBQDRFLPSBGZKW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 553.02, ALogP 5.42, HBA 5, HBD 2, PSA 100.1, QED 0.3
Compound (SMILES): Cc1cc(OCc2ccc(NC(=O)[C@H]3CCN(C(=O)c4ccco4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: RFVBJRNTFIODDG-GMAHTHKFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 528.57, ALogP 3.94, HBA 7, HBD 3, PSA 134, QED 0.24
Compound (SMILES): COC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)OC)c1
InChIKey: KQGDTCSBPRAESQ-XPSICWQNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 779.93, ALogP 6.78, HBA 7, HBD 3, PSA 139.9, QED 0.14
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1C(=O)O
InChIKey: HMOZNQRMMQTHID-LUFPAJECSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 751.88, ALogP 6.61, HBA 5, HBD 5, PSA 161.9, QED 0.12
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(S(C)(=O)=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: WWXZQIVISJRIMS-VXKWHMMOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 512.59, ALogP 2.46, HBA 7, HBD 3, PSA 137.93, QED 0.33
Compound (SMILES): CN1CCN(C(=O)CN2C(=O)C(NC(=O)Nc3ccc(Cl)cc3)N=C(c3ccccc3)c3ccccc32)CC1
InChIKey: OTWUWDFMCIAVBR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]-gastrin to gastric glands in guinea pig.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 545.04, ALogP 3.45, HBA 5, HBD 2, PSA 97.35, QED 0.51
Compound (SMILES): CC(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2Cl)n1)C(=O)O
InChIKey: LKWMUZSBLQRLJV-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.92, ALogP 6.07, HBA 5, HBD 1, PSA 77.88, QED 0.4
Compound (SMILES): CC(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2Cl)n1)C(=O)O
InChIKey: CORCCIXPSKDMOL-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of LTB4-induced elastase release in human polymorphonuclear leukocytes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.91, ALogP 6.34, HBA 3, HBD 1, PSA 59.42, QED 0.42
Compound (SMILES): CC(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1)C(=O)O
InChIKey: HWSWZESMKTVEGZ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 419.48, ALogP 5.41, HBA 5, HBD 1, PSA 77.88, QED 0.47
Compound (SMILES): Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: AWAYNEMCHILZCF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain (695-end residues) expressed in insect cells by Z'-Lyte assay
Measurement: IC50 = 4.053 nM (pChEMBL 8.390000343322754)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.7
Compound (SMILES): COc1cccc2c1CC1(CCCN1)CO2
InChIKey: KUXGHNDAHPGZBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity to 5-HT1B receptors using rat cortex+striatum + globus pallidus,[3H]-5-OH-tryptamine, and serotonin for NSB
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 219.28, ALogP 1.75, HBA 3, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: ZISSKBQNAGMCRC-ROUUACIJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 354.41, ALogP 3.13, HBA 4, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(COc2cccc3ncccc23)cc1
InChIKey: JKNLEZFIFUXSHW-OALUTQOASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 419.48, ALogP 4.06, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UPYRHIUUCMHYRX-GOXAKLKVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity for Cholecystokinin type B receptor using [125I]-BH-CCK-8 in rat cortex synaptosomes
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 977.11, ALogP 1.6, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: QOGHJMHAONXOFF-ZEQRLZLVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 504.59, ALogP 3.69, HBA 6, HBD 3, PSA 120.86, QED 0.33
Compound (SMILES): CCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: PGKKENSSRKRVNX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi.
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 258.32, ALogP 2.02, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): COC(=O)[C@H]1CCCN1OC(=O)CN1C(=O)C(NC(=O)Nc2cccc(OC)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: WONMOMKXPHXLRP-RXVAYIKUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 585.62, ALogP 3.12, HBA 9, HBD 2, PSA 138.87, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)N3CCN(C)CC3)C2=O)c1
InChIKey: BQILMYSYWYSORF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 540.62, ALogP 2.8, HBA 6, HBD 2, PSA 106.58, QED 0.5
Compound (SMILES): CC(C)C(C(=O)O)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: COHIEJLWRGREHV-XFFZJAGNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human Bcl-XL by isothermal titration calorimetry
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 400.32, ALogP 3.76, HBA 4, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): C/N=N/Nc1ccc2ncnc(Nc3cccc(C)c3)c2c1
InChIKey: LVSKRGBRYXZIRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 292.35, ALogP 4.09, HBA 5, HBD 2, PSA 74.56, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O
InChIKey: UMKHUVRCCMAOBN-OTPQXUHPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibitory effect against porcine Endothelin A receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 612.73, ALogP 1.12, HBA 6, HBD 7, PSA 198.59, QED 0.22
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)OC(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: KVBHIVSGXGLJKE-ZEQRLZLVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 520.59, ALogP 4.05, HBA 7, HBD 3, PSA 130.09, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RYALPIZQEKPBPW-CPDVWBMRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity for Cholecystokinin type B receptor using [125I]-BH-CCK-8 in rat cortex synaptosomes
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 999.16, ALogP 0.38, HBA 13, HBD 10, PSA 334.38, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YHDUEGBFQQMFAU-IMEMCKAMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity for Cholecystokinin type B receptor using [125I]-BH-CCK-8 in rat cortex synaptosomes
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 977.11, ALogP 1.6, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: JTLMIAYFCQRTPH-NLFFAJNJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 477.59, ALogP 3.55, HBA 4, HBD 3, PSA 108.13, QED 0.32
Compound (SMILES): NS(=O)(=O)Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1
InChIKey: WVFKHABTVMXMAX-DHDCSXOGSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory constant against human steroid sulfatase in CHO cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 360.44, ALogP 3.25, HBA 5, HBD 1, PSA 95.42, QED 0.91
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(O)c1)C(N)=O
InChIKey: IZDSLPGXLRWXIF-LZCJLJQNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 220.18, ALogP 0.2, HBA 5, HBD 4, PSA 127.57, QED 0.32
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccc(Cl)cc2)c2ccccc2n1
InChIKey: NJPHOGPVYRFHDQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 369.85, ALogP 5.58, HBA 3, HBD 1, PSA 59.42, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(OCCCCC(C)C(=O)O)nc(-c3ccccc3)c2)cc1
InChIKey: OIWIQQWJAXHKCY-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.49, ALogP 5.69, HBA 4, HBD 1, PSA 68.65, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VKQFOQPJMZAWSM-RLMIVUACSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity for Cholecystokinin type B receptor using [125I]-BH-CCK-8 in rat cortex synaptosomes
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1013.19
Compound (SMILES): CSCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VKQFOQPJMZAWSM-LTLCPEALSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity for Cholecystokinin type B receptor using [125I]-BH-CCK-8 in rat cortex synaptosomes
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1013.19
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccc(Cl)cc2)c2ccccc2n1)c1nnn[nH]1
InChIKey: NTKZVVBJSIYYTJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.93, ALogP 5.6, HBA 5, HBD 1, PSA 76.58, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ccccc4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: DEIXMKHNHSPTMM-QHQGJXSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 744.89, ALogP 7.57, HBA 5, HBD 4, PSA 122.21, QED 0.1
Compound (SMILES): Cc1cccc(Nc2ncnc3ccc(N)cc23)c1
InChIKey: NFBCSWGEYDCCDW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 250.31, ALogP 3.26, HBA 4, HBD 2, PSA 63.83, QED 0.69
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccccc2)c2ccccc2n1)C(=O)O
InChIKey: XDAFKHIHHDWBLG-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.46, ALogP 5.56, HBA 3, HBD 1, PSA 59.42, QED 0.53
Compound (SMILES): c1ccc(C(OCCC2CCN(Cc3cc4ccccc4s3)CC2)c2ccccc2)cc1
InChIKey: OQDOOIHFFJZMKP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]citalopram binding to serotonin transporter on rat striatal membranes.
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 441.64, ALogP 7.31, HBA 3, HBD 0, PSA 12.47, QED 0.28
Compound (SMILES): COC(=O)N1CC[C@H](C(=O)Nc2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1
InChIKey: RETDRIUBVHKDAA-VXKWHMMOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 492.53, ALogP 3.27, HBA 7, HBD 3, PSA 130.09, QED 0.36
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@@H](Cc2ccccc2F)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: HKHFMXVEGAGHFJ-GKCWNTHWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 769.87, ALogP 6.74, HBA 5, HBD 5, PSA 161.9, QED 0.11
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@@H](Cc2ccccc2Cl)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: SDPWFVFEJJRZQI-GKCWNTHWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 786.33, ALogP 7.26, HBA 5, HBD 5, PSA 161.9, QED 0.11
Compound (SMILES): CCCCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: FQRMYEVZNLLNEU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi.
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 342.49, ALogP 4.36, HBA 5, HBD 2, PSA 87.05, QED 0.59
Compound (SMILES): CCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: JBHNLHXAYAJKPQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 286.38, ALogP 2.8, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): CCCN(c1ccncn1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: QKFMQLOWHWCJRM-HNPKZYAISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 523.7, ALogP 4.66, HBA 6, HBD 1, PSA 72.8, QED 0.46
Compound (SMILES): CN1C(=O)C(NC(=O)NCc2cccc(C(C)(C)O)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: GOBVEHSYOKQBGJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 456.55, ALogP 3.55, HBA 4, HBD 3, PSA 94.03, QED 0.55
Compound (SMILES): C[C@H](NC(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O)c1ccccc1
InChIKey: AMJHJWQKGLQESV-NVHKAFQKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 412.49, ALogP 3.89, HBA 3, HBD 2, PSA 73.8, QED 0.68
Compound (SMILES): c1ccc(C(OCCC2CCN(Cc3cccnc3)CC2)c2ccccc2)cc1
InChIKey: ACUBOAOOZIDJOY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]citalopram binding to serotonin transporter on rat striatal membranes.
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 386.54, ALogP 5.49, HBA 3, HBD 0, PSA 25.36, QED 0.51
Compound (SMILES): C[C@@H](NC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: ZSBILCJGARFODW-HWYSNYTNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 675.78, ALogP 5.38, HBA 5, HBD 5, PSA 161.9, QED 0.2
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: BPBXDIWULCWTST-ZEQRLZLVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 578.65, ALogP 2.63, HBA 9, HBD 3, PSA 155.75, QED 0.21
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)N(Cc1cccc(F)c1)CN2c1ccccc1)c1ccc(F)cc1
InChIKey: DXZKTRNEOISOCA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 503.59, ALogP 5.27, HBA 4, HBD 0, PSA 43.86, QED 0.39
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: KBNKMZOCQXORFK-BWKNWUBXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.61, ALogP 3.94, HBA 4, HBD 3, PSA 108.13, QED 0.29
Compound (SMILES): CCCCCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: MQDXWJHNAPIJKB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi.
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 356.51, ALogP 4.75, HBA 5, HBD 2, PSA 87.05, QED 0.54
Compound (SMILES): CCCN(c1nccc(OC)n1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: MHNYDKBJIRMLCL-HNPKZYAISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 553.72, ALogP 4.66, HBA 7, HBD 1, PSA 82.03, QED 0.41
Compound (SMILES): CCCN(c1ncc(C(F)(F)F)cn1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: OGKWLTVICQOPPH-MLKSZZLFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 591.69, ALogP 5.67, HBA 6, HBD 1, PSA 72.8, QED 0.34
Compound (SMILES): CCCN(c1ncc(F)cn1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: LXLHCGLWCKKLPP-MLKSZZLFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 541.69, ALogP 4.79, HBA 6, HBD 1, PSA 72.8, QED 0.44
Compound (SMILES): CN1C(=O)C(NC(=O)NCc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: CQCWKQHLKZQPME-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 398.47, ALogP 3.33, HBA 3, HBD 2, PSA 73.8, QED 0.71
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: LOEYITZGURHILP-LUFPAJECSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 751.88, ALogP 6.61, HBA 5, HBD 5, PSA 161.9, QED 0.12
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@H]4C(C2)NCC[C@]314
InChIKey: JXRNSGYOXHMHBN-SCDTUJDPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The compound was evaluated for binding affinity against the opioid receptor kappa in guinea pig brain membranes using [3H]- U-69,593
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 344.41, ALogP 3.34, HBA 3, HBD 3, PSA 57.28, QED 0.59
Compound (SMILES): CN1CCc2cc(O)ccc2[C@H]1c1ccccc1
InChIKey: SEOCRZIFZOBRNU-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine (D1) receptor using [3H]spiperone was determined in rat striatal membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 239.32, ALogP 2.97, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)O
InChIKey: KPQMGPINRWJVQJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.5, ALogP 6.08, HBA 3, HBD 1, PSA 59.42, QED 0.45
Compound (SMILES): CC(C)NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: RKHXSEWVQGJCRM-BEPCBESUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 358.53, ALogP 3.43, HBA 3, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): NS(=O)(=O)Oc1ccc2sc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: MMOYUOZEYZMXCN-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase over-expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.51, ALogP 3.31, HBA 5, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(=O)c2cc(OS(N)(=O)=O)ccc2o1
InChIKey: PGFMBHKYSULPEO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human sulfatase using 4-methylumbelliferyl sulfate as substrate after 60 mins
Measurement: IC50 = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 297.33, ALogP 1.67, HBA 5, HBD 1, PSA 99.6, QED 0.91
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C2CCCC2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: BVAWPBTZOQZBSS-YTZVEHKTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibitory effect against porcine ET-A receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 636.75, ALogP 1.37, HBA 6, HBD 6, PSA 189.8, QED 0.26
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: FMINZTNMQYSSFY-ZIYJXIKSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 450.67, ALogP 4.99, HBA 3, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: XJGWADQSTGWSKW-GWCRSQLKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 496.7, ALogP 6.13, HBA 3, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(C)C
InChIKey: CIABKNUIMXQZSP-MZBJOSPHSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity against abl SH2 domain of Platelet-derived growth factor receptor beta in Sf9 insect cells
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 612.7, ALogP 3.06, HBA 6, HBD 5, PSA 174.37, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cc2c(-c3ccccc3)ccc(NCCc3ccccc3)c2O)cc1
InChIKey: BMKZZNQBNUXUQB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.6, ALogP 4.86, HBA 4, HBD 5, PSA 111.23, QED 0.13
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: AXPJMLFGPWGBER-KFFMOSLCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 400.61, ALogP 4.55, HBA 3, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): O=C(NCC1CCNCC1)c1cc(NS(=O)(=O)Cc2ccccc2)ccc1Sc1ccccc1
InChIKey: SADVXXIUDIEKNM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.67, ALogP 4.51, HBA 5, HBD 3, PSA 87.3, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NCc1ccccc1
InChIKey: WYDJZBVFPQAYBU-AIUGTSNISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 406.57, ALogP 4.22, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(CN(O)C(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: HNRHGOBQMVLKKU-GIJQJNRQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity for Protein kinase C alpha C1a or C1b domain
Measurement: Ki = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 397.56, ALogP 3.95, HBA 5, HBD 2, PSA 87.07, QED 0.27
Compound (SMILES): CCN(C)C(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: RCMKEEXQROBWJI-BEPCBESUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 358.53, ALogP 3.38, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cc2c(F)ccc(NS(=O)(=O)Cc3ccccc3)c2F)cc1
InChIKey: DLWCGMXCEMSQPE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.52, ALogP 3.05, HBA 4, HBD 4, PSA 125.14, QED 0.28
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: MTYJWRJHWYZYOK-REHKDQSCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 435.65, ALogP 5.54, HBA 3, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VAPSMQAHNAZRKC-PQWRYPMOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested for inhibition of Type II 5-alpha-reductase in Human Prostate Homogenates (HPH)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.58, ALogP 5.1, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VYCMAAOURFJIHD-XPICPDFBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 610.71, ALogP 0.83, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): CN1CCc2cc(Br)c(O)cc2[C@@H]1c1ccccc1
InChIKey: FVMSCSAZMNXMPH-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine (D1) receptor using [3H]spiperone was determined in rat striatal membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 318.21, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN1CCc2cc(O)c(O)cc2C1c1ccccc1
InChIKey: MLHHCALLRFUZLA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine (D1) receptor using [3H]spiperone was determined in rat striatal membranes
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 255.32, ALogP 2.68, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): O=C(NCc1ccncc1)c1cc(NS(=O)(=O)Cc2ccccc2)ccc1Sc1ccccc1
InChIKey: VRSFUZBVJMNUTQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 489.62, ALogP 5.1, HBA 5, HBD 2, PSA 88.16, QED 0.34
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2cc(NS(=O)(=O)Cc3ccccc3)ccc2Sc2ccccc2)cc1
InChIKey: YFKSJPJLKCHZEX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.7, ALogP 5.78, HBA 5, HBD 2, PSA 78.51, QED 0.27
Compound (SMILES): O=C(Cc1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)NCc1ccncc1
InChIKey: JJIYSOTZFHZHQI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.46, ALogP 3.16, HBA 4, HBD 2, PSA 88.16, QED 0.57
Compound (SMILES): O=C(C1CCCCC1)N1C[C@H](CN2CCC(N(CC3CC3)c3ccccn3)CC2)[C@@H](c2ccccc2)C1
InChIKey: DBYLVFWCKXCJGF-MFMCTBQISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 500.73, ALogP 5.58, HBA 4, HBD 0, PSA 39.68, QED 0.47
Compound (SMILES): O=C(O)CCCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: QRYVOEGOCVLABL-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.47, ALogP 5.83, HBA 3, HBD 1, PSA 59.42, QED 0.45
Compound (SMILES): CC(C)(CCCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)O
InChIKey: WFPFILGYCCUVGQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 417.55, ALogP 6.86, HBA 3, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccccc2)n1
InChIKey: NSLGGKMLDOLNTH-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 406.44, ALogP 5.35, HBA 5, HBD 1, PSA 102.56, QED 0.28
Compound (SMILES): COc1cccc2c1CC1(CCCCN1CCCCNC(=O)c1ccc(F)cc1)CO2
InChIKey: ZEVJZQFRPPUZBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Compound was evaluated for binding affinity on 5-HT1B receptors using rat cortex+striatum+ globus pallidus,[ 3H]-5-OH-tryptamine, and serotonin for NSB.
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.53, ALogP 4.2, HBA 4, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): CCCN(c1ccccn1)C1CCN(C[C@H]2CN(C(=O)c3ccccc3Cl)C[C@@H]2c2ccccc2)CC1
InChIKey: IAIPKBDOARAZEA-LBNVMWSVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 517.12, ALogP 5.97, HBA 4, HBD 0, PSA 39.68, QED 0.37
Compound (SMILES): CCCN(c1ccccn1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: FCCZWTBDYBVQPP-LMSSTIIKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 488.72, ALogP 5.58, HBA 4, HBD 0, PSA 39.68, QED 0.49
Compound (SMILES): CCCN(c1ccccn1)C1CCN(C[C@H]2CN(C(=O)N3CCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: VFWZVVDVMDAVKC-AHKZPQOWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 475.68, ALogP 4.69, HBA 4, HBD 0, PSA 42.92, QED 0.58
Compound (SMILES): CC(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)O
InChIKey: XIBSKSKOXONPOQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.47, ALogP 5.69, HBA 3, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cc2c(-c3ccccc3)ccc(NCCc3ccccc3)c2F)cc1
InChIKey: AQUBGXSYJSSYPL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.59, ALogP 5.29, HBA 3, HBD 4, PSA 91, QED 0.18
Compound (SMILES): CCN(CC)C(=O)C(C)N1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: HNAOXWISIXQYJI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 532.04, ALogP 4.93, HBA 4, HBD 2, PSA 94.11, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC[N+](C)(C)C)C2=O)c1.[I-]
InChIKey: GUOXGJUMKDCARA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 486.6, ALogP 3.73, HBA 4, HBD 2, PSA 83.03, QED 0.5
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)c2ccccc2)cc(C(=O)O)c1
InChIKey: NXLOLLIJVLONMK-XMAWAUQGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 737.85, ALogP 6.74, HBA 5, HBD 5, PSA 161.9, QED 0.12
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H]2CCCN2C(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: VWBYYVYWBITGIF-VFYWKXKXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Competition with 20 pM [125I]BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 701.82, ALogP 5.87, HBA 5, HBD 4, PSA 153.11, QED 0.23
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CN(C(=O)c4ccco4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: DENDBTOOZOCPQJ-ZEQRLZLVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 528.57, ALogP 3.94, HBA 7, HBD 3, PSA 134, QED 0.24
Compound (SMILES): CCCN1CCCCC12COc1cccc(OC)c1C2
InChIKey: MSRFBLVNXWXOKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity to 5-HT1B receptors using rat cortex+striatum + globus pallidus,[3H]-5-OH-tryptamine, and serotonin for NSB
Measurement: IC50 = 69100 nM (pChEMBL 4.159999847412109)
Descriptors: MW 275.39, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.84