lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(CCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)O
InChIKey: LLOIWCULINVBNX-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 = 100 nM (pChEMBL 7)
Descriptors: MW 403.52, ALogP 6.47, HBA 3, HBD 1, PSA 59.42, QED 0.39
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccc(N)cc2)cc(-c2ccccc2)n1)C(=O)O
InChIKey: XGOACMYASLFVJL-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.51, ALogP 5.66, HBA 4, HBD 2, PSA 85.44, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CN(C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: XXYKPFAJBJFQQP-VXKWHMMOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 448.52, ALogP 3.13, HBA 6, HBD 3, PSA 103.79, QED 0.4
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1
InChIKey: WCOUEWUMTULIBL-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.45, ALogP 5.17, HBA 5, HBD 1, PSA 77.88, QED 0.5
Compound (SMILES): COc1cccc(-c2cc(OCCCCC(C)C(=O)O)nc(-c3ccccc3)c2)c1
InChIKey: CLCYPUVDBPCOQP-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 405.49, ALogP 5.69, HBA 4, HBD 1, PSA 68.65, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)c4ccco4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: FGMZHMTZHZNKCA-ZEQRLZLVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 1011 nM (pChEMBL 5.994999885559082)
Descriptors: MW 528.57, ALogP 3.94, HBA 7, HBD 3, PSA 134, QED 0.24
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)C4CC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: TZGDIJWAFCVLEH-ZEQRLZLVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 2454 nM (pChEMBL 5.610000133514404)
Descriptors: MW 502.57, ALogP 3.44, HBA 6, HBD 3, PSA 120.86, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)OC4CC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: DQLBBYKDXWLUIC-ZEQRLZLVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 518.57, ALogP 3.8, HBA 7, HBD 3, PSA 130.09, QED 0.32
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 504.59, ALogP 3.83, HBA 6, HBD 3, PSA 120.86, QED 0.32
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 533.63, ALogP 4.01, HBA 6, HBD 4, PSA 132.89, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VVYSJNRLNVGHLZ-SFTDATJTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 1537 nM (pChEMBL 5.809999942779541)
Descriptors: MW 575.65, ALogP 4.3, HBA 9, HBD 3, PSA 142.98, QED 0.21
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 LTB4-induced elastase release in human polymorphonuclear leukocytes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.47, ALogP 5.53, HBA 4, HBD 0, PSA 48.42, QED 0.36
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 LTB4-induced elastase release in human polymorphonuclear leukocytes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 433.5, ALogP 5.8, HBA 5, HBD 1, PSA 77.88, QED 0.43
Compound (SMILES): CCCN1CCCC12COc1cccc(OC)c1C2
InChIKey: VNEQQDVYANFDGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]SDZ-205-501 from Dopamine receptor D2 in calf caudate nucleus.
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 261.36, ALogP 2.87, HBA 3, HBD 0, PSA 21.7, QED 0.83
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 528.57, ALogP 3.94, HBA 7, HBD 3, PSA 134, QED 0.24
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 656 nM (pChEMBL 6.179999828338623)
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: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
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 LTB4-induced elastase release in 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(-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 LTB4-induced elastase release in human polymorphonuclear leukocytes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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/T790M double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.7
Compound (SMILES): O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: ZISSKBQNAGMCRC-ROUUACIJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: Ki  585 nM (pChEMBL 6.232999801635742)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.04467 nM (pChEMBL 10.350000381469727)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
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 humans.
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 258.32, ALogP 2.02, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): CC(C)C(C(=O)O)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: COHIEJLWRGREHV-XFFZJAGNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Mcl1 by fluorescence polarization assay
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 400.32, ALogP 3.76, HBA 4, HBD 1, PSA 57.61, QED 0.62
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), Homo sapiens
UniProt: P25101
Assay: Inhibitory effect against Human Endothelin A receptor
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 520.59, ALogP 4.05, HBA 7, HBD 3, PSA 130.09, 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 activity against human steroid sulfatase expressing in CHO cells
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
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: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.18, ALogP 0.2, HBA 5, HBD 4, PSA 127.57, QED 0.32
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 LTB4-induced elastase release in human polymorphonuclear leukocytes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 405.49, ALogP 5.69, HBA 4, HBD 1, PSA 68.65, QED 0.44
Compound (SMILES): Cc1cccc(Nc2ncnc3ccc(N)cc23)c1
InChIKey: NFBCSWGEYDCCDW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 250.31, ALogP 3.26, HBA 4, HBD 2, PSA 63.83, QED 0.69
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 1111 nM (pChEMBL 5.949999809265137)
Descriptors: MW 492.53, ALogP 3.27, HBA 7, HBD 3, PSA 130.09, QED 0.36
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 humans.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
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 humans.
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 286.38, ALogP 2.8, HBA 5, HBD 2, PSA 87.05, QED 0.76
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 1002 nM (pChEMBL 6)
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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 503.59, ALogP 5.27, HBA 4, HBD 0, PSA 43.86, QED 0.39
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 humans.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 356.51, ALogP 4.75, HBA 5, HBD 2, PSA 87.05, QED 0.54
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The compound was evaluated for binding affinity against Opioid receptor delta 1 in guinea pig brain membrane using [3H]- DPDPE as ligand
Measurement: Ki = 935 nM (pChEMBL 6.03000020980835)
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 against dopamine receptor D1
Measurement: Ki < 10000 nM (pChEMBL 5)
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 LTB4-induced elastase release in human polymorphonuclear leukocytes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 389.5, ALogP 6.08, HBA 3, HBD 1, PSA 59.42, QED 0.45
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 purified human steroid sulfatase (STS)
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 391.51, ALogP 3.31, HBA 5, HBD 1, PSA 86.46, QED 0.87
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), Homo sapiens
UniProt: P25101
Assay: Inhibitory effect against Human ET-A receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 636.75, ALogP 1.37, HBA 6, HBD 6, PSA 189.8, QED 0.26
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cc2c(-c3ccccc3)ccc(NCCc3ccccc3)c2O)cc1
InChIKey: BMKZZNQBNUXUQB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibitory activity against thrombin was determined
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 478.6, ALogP 4.86, HBA 4, HBD 5, PSA 111.23, QED 0.13
Compound (SMILES): O=C(NCC1CCNCC1)c1cc(NS(=O)(=O)Cc2ccccc2)ccc1Sc1ccccc1
InChIKey: SADVXXIUDIEKNM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibitory activity against thrombin 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): N=C(N)c1ccc(CNC(=O)Cc2c(F)ccc(NS(=O)(=O)Cc3ccccc3)c2F)cc1
InChIKey: DLWCGMXCEMSQPE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibitory activity against thrombin was determined
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 472.52, ALogP 3.05, HBA 4, HBD 4, PSA 125.14, QED 0.28
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Inhibitory effect against porcine Endothelin A receptor
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 against dopamine receptor D1
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
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 against dopamine receptor D1
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
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: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibitory activity against thrombin 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: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibitory activity against thrombin 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: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibitory activity against thrombin 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(O)CCCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: QRYVOEGOCVLABL-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 = 2500 nM (pChEMBL 5.599999904632568)
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 LTB4-induced elastase release in human polymorphonuclear leukocytes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.55, ALogP 6.86, HBA 3, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): COc1cccc2c1CC1(CCCCN1CCCCNC(=O)c1ccc(F)cc1)CO2
InChIKey: ZEVJZQFRPPUZBU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]raclopride from Dopamine receptor D1 of calf striatum
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 426.53, ALogP 4.2, HBA 4, HBD 1, PSA 50.8, QED 0.67
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 LTB4-induced elastase release in human polymorphonuclear leukocytes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibitory activity against thrombin was determined
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 480.59, ALogP 5.29, HBA 3, HBD 4, PSA 91, QED 0.18
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
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: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]raclopride from Dopamine receptor D1 of calf striatum
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 275.39, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): O=C(O)CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: WRMBYEARGLMSPC-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.41, ALogP 5.05, HBA 3, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): CC(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2F)n1)C(=O)O
InChIKey: XHRNNMAQJJKUCE-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 393.46, ALogP 5.82, HBA 3, HBD 1, PSA 59.42, QED 0.47
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: BDGDGFUNKMWECN-MQZWXTIWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory effect against Human Endothelin A receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 646.77, ALogP 0.24, HBA 7, HBD 6, PSA 206.87, QED 0.23
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@H]12
InChIKey: CVUANYCQTOGILD-QVHKTLOISA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 232.32, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): COc1cccc2c1CC1(CCCCN1CCCCNS(=O)(=O)c1ccc(C)cc1)CO2
InChIKey: MQARXTPEJIJVAR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]raclopride from Dopamine receptor D1 of calf striatum
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 458.62, ALogP 3.92, HBA 5, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CNCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: BZSVSBCWCXTKOM-SFTDATJTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
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(C4CCC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: STALJGVVURZIBK-DQEYMECFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 488.59, ALogP 4.06, HBA 6, HBD 3, PSA 103.79, QED 0.34
Compound (SMILES): CN1CCc2cc(Br)c(O)cc2[C@H]1c1ccccc1
InChIKey: FVMSCSAZMNXMPH-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 318.21, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12
InChIKey: PXOYOCNNSUAQNS-AGNJHWRGSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.32, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): COc1cccc2c1CC1(CCCCN1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2
InChIKey: OEQUHNCHYOZDKW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]raclopride from Dopamine receptor D1 of calf striatum
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 454.61, ALogP 4.34, HBA 5, HBD 0, PSA 59.08, QED 0.47
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccccc2F)cc(-c2ccccc2)n1
InChIKey: HMLOZAZIPCRIAJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.43, ALogP 5.58, HBA 3, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccccc2)cc(-c2ccc(F)cc2)n1
InChIKey: BGDZTYGXZZTYSF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.43, ALogP 5.58, HBA 3, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): CN(C)c1ccc(-c2cc(OCCCCCC(=O)O)nc(-c3ccccc3)c2)cc1
InChIKey: VKRCVSSFTWNCBX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 5.51, HBA 4, HBD 1, PSA 62.66, QED 0.45
Compound (SMILES): CNc1ccc(-c2cc(OCCCCCC(=O)O)nc(-c3ccccc3)c2)cc1
InChIKey: PGYDTYLUNVVWMR-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.48, ALogP 5.48, HBA 4, HBD 2, PSA 71.45, QED 0.45
Compound (SMILES): CN(C)c1ccc(CNC(=O)Cc2c(F)ccc(NS(=O)(=O)Cc3ccccc3)c2F)cc1
InChIKey: VEKDJUKJLMGDLS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibitory activity against thrombin was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.55, ALogP 3.83, HBA 4, HBD 2, PSA 78.51, QED 0.5
Compound (SMILES): CCCCCCCOc1cccc(Cc2c(N)nc(N)nc2CC)c1
InChIKey: PXQRPGCLAGOHNS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 342.49, ALogP 4.14, HBA 5, HBD 2, PSA 87.05, QED 0.63
Compound (SMILES): CCCCCCCOc1cccc(Cc2c(C)nc(N)nc2N)c1
InChIKey: UOCBHAOIGSQTKH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 328.46, ALogP 3.89, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): N=C(N)c1cccc(CNC(=O)Cc2c(F)ccc(NS(=O)(=O)Cc3ccccc3)c2F)c1
InChIKey: ODSRJIWRVVHLPN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibitory activity against thrombin 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): CC(CCCCOc1cc(-c2cccc(Cl)c2)cc(-c2ccccc2)n1)C(=O)O
InChIKey: GASIPYCKTLVFKT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.91, ALogP 6.34, HBA 3, HBD 1, PSA 59.42, QED 0.42
Compound (SMILES): CCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: KTYSFHHOATVLLG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 244.3, ALogP 1.63, HBA 5, HBD 2, PSA 87.05, QED 0.85
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)c1cc([N+](=O)[O-])ccc1-5
InChIKey: KDVDMQVITMTCAH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 546.49, ALogP 7.98, HBA 6, HBD 0, PSA 120.42, QED 0.09
Compound (SMILES): COc1c(NCCc2ccccc2)ccc(-c2ccccc2)c1CC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: GXOLLDCZLSCRTK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibitory activity against thrombin was determined
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 492.62, ALogP 5.16, HBA 4, HBD 4, PSA 100.23, QED 0.17
Compound (SMILES): O=CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: CQSPEDPZNBMSKV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 sites of rat
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 357.4, ALogP 4.22, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GAJSGRRZVUBIIK-KOJVLITGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE to opioid receptor delta of rat fore brain membranes was determined
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 1645.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O
InChIKey: YPKFXHKLRFOOIO-KOJVLITGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE to opioid receptor delta of rat fore brain membranes was determined
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1645.04
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: FJLSNSKSKQBOKK-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.44, ALogP 5.44, HBA 3, HBD 1, PSA 59.42, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YPMHLPXJDBRWGI-RKIKMYMVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE to opioid receptor delta of rat fore brain membranes was determined
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1574.99
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VHVIPVXSSPHTLQ-RKIKMYMVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE to opioid receptor delta of rat fore brain membranes was determined
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1574.99
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YJWWDMIBFHCVMQ-QCMAZGQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE to opioid receptor delta of rat fore brain membranes was determined
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1617.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: XGEAMMXPZMVORY-QCMAZGQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE to opioid receptor delta of rat fore brain membranes was determined
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 1617.02
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](c2cccs2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KXUDUVUGZWJNHV-PFGYYQCGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory effect against Human ET-A receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 650.76, ALogP 1.61, HBA 7, HBD 6, PSA 189.8, QED 0.22
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)ccc(NCc3ccccc3)c2F)cc1
InChIKey: COQVFDLYAJKUNP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibitory activity against thrombin was determined
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.58, ALogP 4.83, HBA 4, HBD 5, PSA 117.02, QED 0.13
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cc(F)ccc1F)Oc1ccccc1-3
InChIKey: ZVALABNDJZPNNC-QRVIBDJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against human androgen receptor
Measurement: Ki = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): COc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: XZQLSABETMKIGG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells using rhodamine 123 staining by flow cytometry
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): C[C@@H]1C[C@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-MUIJYRPGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): Oc1cc2c(cc1O)C1c3ccccc3CCN1CC2
InChIKey: ORHIGFQDQVYZPJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1
Measurement: Ki = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 267.33, ALogP 2.6, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1CCCCCCN=C=S
InChIKey: MUVARIKITYVRFW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Dissociation constant(KD) of [3H]WIN-35428 at saturation in rat caudate-putamen tissue pre-incubated in buffer (Dopamine transporter)
Measurement: Kd = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 462.71, ALogP 6.24, HBA 5, HBD 0, PSA 23.77, QED 0.19
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(O)cc12
InChIKey: GPZYYYGYCRFPBU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67581 nM (pChEMBL 4.170000076293945)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3cc4ccccc4s3)CC2)c2ccc(F)cc2)cc1
InChIKey: IBKOZXQELVZJBY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Compound was tested for the inhibition of dopamine (DA) reuptake
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.62, ALogP 7.59, HBA 3, HBD 0, PSA 12.47, QED 0.26
Compound (SMILES): CN1Cc2ccccc2C2c3cc(O)c(Br)cc3CCC21
InChIKey: LGYJRJSIABNMNK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 344.25, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): COc1cc(C(F)(F)F)c(OC)cc1CCN
InChIKey: LYXGNMLWYONZID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for the binding affinity against the site labelled by the 5-hydroxytryptamine 1A receptor agonist [3H]- 8-OH-DPAT
Measurement: Ki = 3422 nM (pChEMBL 5.46999979019165)
Descriptors: MW 249.23, ALogP 2.22, HBA 3, HBD 1, PSA 44.48, QED 0.89
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+]
InChIKey: IYNDLOXRXUOGIU-LQDWTQKMSA-M
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 334.4, ALogP 0.86, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cc2c(F)ccc(NCCc3ccccc3)c2F)cc1
InChIKey: MUVZWQIUHJRCSL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibitory activity against thrombin was determined
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 422.48, ALogP 3.76, HBA 3, HBD 4, PSA 91, QED 0.31
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: XKEOGEXDEKIDNA-GIJQJNRQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): N=C(N)NCCCCCNC(=O)Cc1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F
InChIKey: LAMLVANAQCOTGS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibitory activity against thrombin was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.54, ALogP 2.22, HBA 4, HBD 5, PSA 137.17, QED 0.19
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIKey: YXXIVPQOYVBQQR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 460.57, ALogP 6.85, HBA 2, HBD 1, PSA 28.26, QED 0.31
Compound (SMILES): O=C(Cc1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)NCCCn1ccnc1
InChIKey: NBDPWGFQTIQGHE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibitory activity against thrombin was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.5, ALogP 2.85, HBA 5, HBD 2, PSA 93.09, QED 0.47
Compound (SMILES): O=C(Cc1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)NCC1CCNCC1
InChIKey: CFISPWWFAULNRE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibitory activity against thrombin was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.51, ALogP 2.57, HBA 4, HBD 3, PSA 87.3, QED 0.59
Compound (SMILES): c1ccc(-c2cc(OCCCCCn3cnnn3)nc(-c3ccccc3)c2)cc1
InChIKey: YNDASJVJMVZJLN-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.47, ALogP 4.65, HBA 6, HBD 0, PSA 65.72, QED 0.39
Compound (SMILES): COc1cc2nc(N3CCN(Cc4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: JABYAVHSPNMUGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.46, ALogP 2.55, HBA 7, HBD 1, PSA 76.74, QED 0.73
Compound (SMILES): CC(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)n1cnnn1
InChIKey: JRXRITAARGSNRN-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.5, ALogP 5.21, HBA 6, HBD 0, PSA 65.72, QED 0.36
Compound (SMILES): COc1cc2nc(N3CC[N+]([O-])(Cc4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: MTBVCRHRERRCTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.46, ALogP 2.56, HBA 7, HBD 1, PSA 96.56, QED 0.52
Compound (SMILES): COc1cc2nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: YQLQTQMHZRZKKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.56, ALogP 4.14, HBA 7, HBD 1, PSA 76.74, QED 0.47
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4)c(=O)n(C)c3n2)cc1
InChIKey: XGUIEYMNFRMLPV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 443.55, ALogP 4.46, HBA 7, HBD 1, PSA 72.28, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3cc4ccccc4o3)CC2)c2ccc(F)cc2)cc1
InChIKey: GTWLNJLBBONLRD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 461.55, ALogP 7.12, HBA 3, HBD 0, PSA 25.61, QED 0.28