lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)C1CCCN(CCc3ccccc3)C1CC2
InChIKey: VJLOZFYJBHCUSC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 321.46, ALogP 4.43, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Oc1ccc2c(c1)C1CCCN(Cc3ccccc3)C1CC2
InChIKey: FGDCKQKSBUNQIJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 293.41, ALogP 4.09, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CC(C)(C)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)(C)C
InChIKey: NLFFAUCKMYMCIL-CCDWMCETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 525.69, ALogP 3.97, HBA 5, HBD 4, PSA 116.76, QED 0.35
Compound (SMILES): C1=Cc2cccnc2N(C2CC2)c2ncccc21
InChIKey: MONPDXUIJPRGMZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for inhibitory activity against HIV-1 wild type reverse transcriptase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 235.29, ALogP 3.26, HBA 3, HBD 0, PSA 29.02, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cccc(C(O)P(=O)(O)O)c1
InChIKey: ZSQNLGQLRKSHDB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Tested for inhibitory activity against CD45 protein-tyrosine phosphatase of Jurkat cell membrane at 1000 uM
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 233.12, ALogP 0.76, HBA 4, HBD 3, PSA 120.9, QED 0.4
Compound (SMILES): CCc1cc2c(cc1Cl)[C@](O)(CC(=O)O)C[C@@H](C)O2
InChIKey: GFDPHROSLHMHEX-XLKFXECMSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 284.74, ALogP 2.74, HBA 3, HBD 2, PSA 66.76, QED 0.9
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2c(ccc(F)c2Br)O1
InChIKey: AMORGBZMDIASPV-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 319.13, ALogP 2.42, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): O=C1C2C3C=CC(C2C(=O)N1CN1CCOCC1)C1C2C(=O)N(CN4CCOCC4)C(=O)C2C31
InChIKey: JRKLWXCGSHKFMW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 470.53, ALogP -1.17, HBA 8, HBD 0, PSA 99.7, QED 0.37
Compound (SMILES): Cc1cc(C)cc(COCC(N)C2c3ccccc3C=Cc3ccccc32)c1
InChIKey: MVLDBDSDAOAUMM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity of compound was determined from inhibition of [125I]- substance P binding to the hNK1 receptor in CHO cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.51, ALogP 5.46, HBA 2, HBD 1, PSA 35.25, QED 0.65
Compound (SMILES): COC(=O)COc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc(OC)c1OC
InChIKey: IECXSVOMLVKXGN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 564.54, ALogP 3.39, HBA 11, HBD 1, PSA 128.21, QED 0.36
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OCCN3CCOCC3)cc(OCCN3CCOCC3)c2)cc1
InChIKey: XAJHFOTXBBAOCU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 674.75, ALogP 3.24, HBA 12, HBD 1, PSA 117.62, QED 0.27
Compound (SMILES): Cc1sc(-c2cccc(F)c2)nc1O
InChIKey: HOJAGPLRUJISEA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 209.25, ALogP 2.96, HBA 3, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): Cc1sc(-c2ccccc2F)nc1O
InChIKey: OMLSPSDCEFGXGV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 209.25, ALogP 2.96, HBA 3, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): C=C(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1)C(=O)N(C)C
InChIKey: RNRIBNCCUMCYQZ-RZFJZAQRSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Compound was tested for inhibition of CCL3 binding to chemokine receptor-1; inactive at a concentration of 32 uM
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 465.64, ALogP 4.73, HBA 4, HBD 2, PSA 82.53, QED 0.5
Compound (SMILES): Cc1c(CC(=O)O)nn(Cc2nc(-c3cccc(F)c3F)no2)c(=O)c1C
InChIKey: BSOVZUUQTXTSQA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 376.32, ALogP 1.86, HBA 7, HBD 1, PSA 111.11, QED 0.72
Compound (SMILES): Cc1c(CC(=O)O)nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c1C
InChIKey: LKZLBRMKMWLEMI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 365.36, ALogP 2.42, HBA 6, HBD 1, PSA 85.08, QED 0.77
Compound (SMILES): CC[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)ccc2O1
InChIKey: ZIGWVDXSYGZSMA-NOZJJQNGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 254.26, ALogP 2.05, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): CCN1c2ncccc2C=Cc2cccnc21
InChIKey: VUBCRLXMOBPPHX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for inhibitory activity against HIV-1 wild type reverse transcriptase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 223.28, ALogP 3.12, HBA 3, HBD 0, PSA 29.02, QED 0.74
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc2cccnc12
InChIKey: ZVMVQSBTAMKMIJ-NHTMILBNSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 447.58, ALogP 3.74, HBA 4, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: SOAXVHRFUPUPAJ-OGJGZJPRSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity against Growth factor receptor bound protein 2 using ELISA assay
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 1381.53
Compound (SMILES): CCCCc1nn(CCC(C)CC(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DVRJARPEZUOMAP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 501.68, ALogP 5.75, HBA 7, HBD 1, PSA 94.28, QED 0.28
Compound (SMILES): CCCCCCn1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIKey: KOKLHTAATCAYDT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 459.6, ALogP 4.86, HBA 7, HBD 1, PSA 94.28, QED 0.31
Compound (SMILES): CC(C)(F)CCC(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(=O)NO
InChIKey: KBKLJNDMGFUZAX-BUQVANKGSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 482.56, ALogP 3.37, HBA 6, HBD 4, PSA 124.44, QED 0.25
Compound (SMILES): Clc1ccc(/C(=C/n2cncn2)OC2CCCCCCC2)c(Cl)c1
InChIKey: BEPANIVQPGBOQX-WQRHYEAKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 10 uM 1S, 3R-ACPD stimulated GTP gamma 35S binding to rat mGluR2 expressed in CHO cells
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 366.29, ALogP 5.67, HBA 4, HBD 0, PSA 39.94, QED 0.65
Compound (SMILES): CC(C)(F)CCC(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(=O)N1CCCC1
InChIKey: MYELDZHUOXQPLO-FAHYYQORSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 520.65, ALogP 4.49, HBA 5, HBD 2, PSA 95.42, QED 0.39
Compound (SMILES): NC(=O)[C@H](CCO)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1
InChIKey: RJEYGCQNSWIXLX-PBEJRMEISA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 422.49, ALogP 1.21, HBA 6, HBD 4, PSA 138.43, QED 0.39
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)c(Br)cc2O1
InChIKey: LXOANXZWLVCTKO-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 319.13, ALogP 2.42, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): Cc1sc(-c2ccc(C(=O)O)cc2)nc1O
InChIKey: SWVLKDTXHQQVNX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 235.26, ALogP 2.52, HBA 4, HBD 2, PSA 70.42, QED 0.84
Compound (SMILES): Cc1sc(-c2ccc(N)cc2)nc1O
InChIKey: OVHLNYIBVAWBHK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 206.27, ALogP 2.41, HBA 4, HBD 2, PSA 59.14, QED 0.7
Compound (SMILES): NCCCCC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: DYVREFSXUJXDOE-KNQAVFIVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 394.51, ALogP 3.68, HBA 3, HBD 2, PSA 66.56, QED 0.69
Compound (SMILES): CNC(=O)[C@@H](CC(C)C)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1
InChIKey: HHYYEIOCNVJDLA-GPUOULLFSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Compound was tested for inhibition of CCL3 binding to chemokine receptor-1; inactive at a concentration of 32 uM
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.63, ALogP 4.46, HBA 4, HBD 3, PSA 91.32, QED 0.5
Compound (SMILES): NCCC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: YLJPQUAQAHVZQK-XLIONFOSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 366.45, ALogP 2.9, HBA 3, HBD 2, PSA 66.56, QED 0.84
Compound (SMILES): CC(C)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIKey: MHPNHTUJHCAAHH-UCFCWBNQSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 448.57, ALogP 3.26, HBA 5, HBD 3, PSA 118.2, QED 0.42
Compound (SMILES): CC(C)(F)CCC(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(=O)NN
InChIKey: YCSKQJAQTMWDNX-BUQVANKGSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 481.57, ALogP 2.86, HBA 6, HBD 4, PSA 130.23, QED 0.19
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1
InChIKey: WVZSEUPGUDIELE-HTAPYJJXSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]Ifenprodil from GluN2B receptor (unknown origin) expressed in mouse L(tk-) cell membranes incubated for 120 mins measured for 5 mins by scintillation counting method
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 339.48, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(C(O)P(=O)(O)O)cc1
InChIKey: VRWVZOORCVEXCS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Tested for inhibitory activity against CD45 protein-tyrosine phosphatase of Jurkat cell membrane at 1000 uM
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 233.12, ALogP 0.76, HBA 4, HBD 3, PSA 120.9, QED 0.4
Compound (SMILES): CSCC[C@H]1NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WUIYUDVETVSNJA-DXLQUIRLSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity against Growth factor receptor bound protein 2 using ELISA assay
Measurement: IC50 = 991 nM (pChEMBL 6)
Descriptors: MW 1303.44
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2cccc(C(F)(F)F)c2)c1)C(F)(F)F
InChIKey: GNHKFRFIDRMVMU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 585.44, ALogP 7.45, HBA 4, HBD 1, PSA 41.93, QED 0.24
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2cccc(OC(F)(F)F)c2)c1)C(F)(F)F
InChIKey: ZMHUYPVJYHUOHI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 601.44, ALogP 7.33, HBA 5, HBD 1, PSA 51.16, QED 0.22
Compound (SMILES): O=C1CN(c2ncccn2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KQOJOTUMFCKKLZ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 352.76, ALogP 1.29, HBA 6, HBD 0, PSA 100.54, QED 0.77
Compound (SMILES): NCCCC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: GEUKFRPGSOAJHW-NQIIRXRSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 380.48, ALogP 3.29, HBA 3, HBD 2, PSA 66.56, QED 0.8
Compound (SMILES): CCCCc1nn(C(CC(=O)OCC)C(=O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HPXVKCMIUUXJFU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 579.66, ALogP 4.66, HBA 10, HBD 1, PSA 137.65, QED 0.16
Compound (SMILES): NCC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: ZUHDKSXKMLQBAW-APWZRJJASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 352.43, ALogP 2.51, HBA 3, HBD 2, PSA 66.56, QED 0.87
Compound (SMILES): CNC(=O)[C@@H](CC(C)C)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1
InChIKey: HHYYEIOCNVJDLA-FTBPSBKWSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 453.63, ALogP 4.46, HBA 4, HBD 3, PSA 91.32, QED 0.5
Compound (SMILES): CNC(=O)[C@@H](CC(C)C)C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1
InChIKey: HHYYEIOCNVJDLA-GVXSCFBNSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Compound was tested for inhibition of CCL3 binding to chemokine receptor-1; inactive at a concentration of 32 uM
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.63, ALogP 4.46, HBA 4, HBD 3, PSA 91.32, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)N([C@H](Cc2ccc(F)cc2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O
InChIKey: VJEKPYWZTUKADG-DNQXCXABSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for the ability to compete with [125I]-CO13 ([125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor from human neutrophil membrane preparations
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 534.64, ALogP 2.43, HBA 4, HBD 4, PSA 131.62, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)N([C@H](Cc2ccc(O)cc2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O
InChIKey: OTLFPTVZPANVHC-DNQXCXABSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for the ability to compete with [125I]-CO13 ([125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor from human neutrophil membrane preparations
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 532.65, ALogP 1.99, HBA 5, HBD 5, PSA 151.85, QED 0.15
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(Cl)ccc2O1
InChIKey: VNSVIDDCTSPJNR-JMCQJSRRSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 256.69, ALogP 2.17, HBA 3, HBD 2, PSA 66.76, QED 0.85
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: VSEYLDNPHYTJMJ-FXDYLLDDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity in competition with [3H]- CTOP in Opioid receptor mu 1 binding to rat brain membrane
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1076.31
Compound (SMILES): NC(=O)C(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C1CCOCC1
InChIKey: GYBYVAWSKLUTMU-SMBZHLNDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 462.55, ALogP 2.25, HBA 6, HBD 3, PSA 127.43, QED 0.45
Compound (SMILES): CC(CC1=NCCN1)c1ccccc1
InChIKey: DTPSERSDLDHWEK-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane by gamma counting method
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 188.27, ALogP 2.18, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): CCCN(CCC)C1COc2ccc(O)cc2C1
InChIKey: COYBCQFIVNQGKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration inhibiting specific binding of [3H]haloperidol to Dopamine receptor D2 from rat striatal brain.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 249.35, ALogP 2.82, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CNC(=O)[C@H](CCC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1
InChIKey: WQFQCJIHEKQVLE-PBXXJUDPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 462.59, ALogP 3.52, HBA 5, HBD 3, PSA 104.21, QED 0.4
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)(C)C)NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: CUVFTTYTYVIUBF-XEUJSLSQSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity against Growth factor receptor bound protein 2 using ELISA assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1295.48
Compound (SMILES): CC1CC([C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cnc3ccccc3n2)C(N)=O)CC(C)O1
InChIKey: YHXAROOGSQTNGX-IXLWCZPYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 490.6, ALogP 3.03, HBA 6, HBD 3, PSA 127.43, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2cc(OC)c(OC)c(O)c2c1=O
InChIKey: NGGFDEULHRACKW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 554.72, ALogP 8.62, HBA 7, HBD 3, PSA 109.36, QED 0.11
Compound (SMILES): NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C1CCOCC1
InChIKey: GYBYVAWSKLUTMU-APTRMMRNSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 462.55, ALogP 2.25, HBA 6, HBD 3, PSA 127.43, QED 0.45
Compound (SMILES): CCN1CCCC2c3cccc(O)c3CCC21
InChIKey: GVOROUDOZOBZIC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)N(C)C)C3)C(C)C12
InChIKey: DMJNNHOOLUXYBV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.47, ALogP -0.31, HBA 6, HBD 3, PSA 110.18, QED 0.56
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1C(=O)c1ccccc1
InChIKey: IYKZCKFWPRGBPY-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.28, ALogP 2.3, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): CSCC[C@@H]1[C@H](O)[C@@H](O)[C@@H](CCSC)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: FUXAFGQQQVTCFR-LWSSLDFYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 474.69, ALogP 4.09, HBA 5, HBD 2, PSA 64.01, QED 0.54
Compound (SMILES): Cc1sc(-c2ccc(F)cc2)nc1O
InChIKey: RGIRZBQDCVJLAZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 209.25, ALogP 2.96, HBA 3, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(F)cc(F)c3s2)c2ccccc12
InChIKey: ZALOAWGPQFUOEP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 359.36, ALogP 3.6, HBA 5, HBD 1, PSA 68.01, QED 0.6
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccccc3s2)c2ccccc12
InChIKey: UXFQSLJBYOPDHM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 323.38, ALogP 3.32, HBA 5, HBD 1, PSA 68.01, QED 0.63
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H](Cc2c[nH]c3ccccc23)N1Cc1ccccc1
InChIKey: UAWPOYVQIDXTLH-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 584.72, ALogP 6.03, HBA 3, HBD 4, PSA 95.59, QED 0.18
Compound (SMILES): CC(C)CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIKey: OQIVOWDCOPZARW-PBXXJUDPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 462.59, ALogP 3.65, HBA 5, HBD 3, PSA 118.2, QED 0.38
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BJMLMENHANPHLN-CIRFFWHWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity against Growth factor receptor bound protein 2 using ELISA assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1405.42
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: RUPJWLFUBKJCOW-YIVXIEOVSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity against Growth factor receptor bound protein 2 using ELISA assay
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1391.57
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C2CCCCC2)NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: XQCDENWBAQOTEF-YLFBIEGKSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity against Growth factor receptor bound protein 2 using ELISA assay
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1307.49
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC(C)(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)NC1=O
InChIKey: MBLUFZJTUFVMAR-RSYJOQQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity in competition with [3H]- CTOP in Opioid receptor mu 1 binding to rat brain membrane
Measurement: IC50 = 3467 nM (pChEMBL 5.460000038146973)
Descriptors: MW 1090.3
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cnc2ccccc2n1
InChIKey: YGGFDBNBBUHXDS-OUOWLKGYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 466.56, ALogP 3.27, HBA 5, HBD 3, PSA 104.21, QED 0.43
Compound (SMILES): c1ccc(C2CC2C2=NCCN2)cc1
InChIKey: FVWFMHXOBWAETG-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 of PC12 cell membranes
Measurement: Ki = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 186.26, ALogP 1.79, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): CC(Cc1ccccc1)C1=NCCN1
InChIKey: HMVNAMVZVZPOCS-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I]-p-iodoclonidin from I1-imidazoline receptor in rat PC12 cell membranes
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 188.27, ALogP 1.87, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): N[C@@H](CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-BYPYZUCNSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of [3H]CPP binding to rat N-methyl-D-aspartic acid receptor 2A
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2n1
InChIKey: HBJSXMBKKXVLGT-UCFCWBNQSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 454.62, ALogP 3.86, HBA 5, HBD 3, PSA 104.21, QED 0.51
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)C1=C(O)[C@](CC(C)C)(C2=C(O)[C@@](CC(=O)N3CCOCC3)(Cc3ccccc3)N=C2)N=C1
InChIKey: FKOOEHSHDOAXFJ-KLPLDNERSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory concentration against renin
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 663.9, ALogP 6.15, HBA 8, HBD 4, PSA 135.18, QED 0.19
Compound (SMILES): CC(C)C[C@@]1(C2=C(O)[C@](Cc3ccccc3)(C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCOC3)N=C2)N=CC([C@@H](Cc2ccccc2)C(N)=O)=C1O
InChIKey: JFKGJMRTAQFDCR-AYQUJQEASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory concentration against HIV-1 protease
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 734.89, ALogP 5.77, HBA 9, HBD 5, PSA 176.06, QED 0.12
Compound (SMILES): CC(C)C[C@@]1(C2=C(O)[C@](Cc3ccccc3)(C[C@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)N=C2)N=CC([C@@H](Cc2ccccc2)C(N)=O)=C1O
InChIKey: CYNLAFYXBJIZOH-SRGBXEJSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory concentration against HIV-1 protease
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 720.91, ALogP 6.78, HBA 8, HBD 5, PSA 166.83, QED 0.12
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: POYLGHPNUHGJJZ-SVIMHBBWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity in competition with [3H]- DPDPE in Opioid receptor delta 1 binding to rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 774.92, ALogP -2.16, HBA 12, HBD 10, PSA 298.16, QED 0.1
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: ONCSWBSXRSYNEQ-BQZJVUDQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity in competition with [3H]- DPDPE in Opioid receptor delta 1 binding to rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 975.21, ALogP 0.31, HBA 13, HBD 12, PSA 325.98, QED 0.05
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: BNVJPQJAHJKTKX-URNKBNJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity in competition with [3H]- CTOP in Opioid receptor mu 1 binding to rat brain membrane
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 948.14, ALogP -0.44, HBA 13, HBD 12, PSA 320.19, QED 0.08
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: SXUHCJSDGDDHGY-RSDYCKIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity in competition with [3H]- CTOP in Opioid receptor mu 1 binding to rat brain membrane
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1004.25
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(S)cc2)c1)C(F)(F)F
InChIKey: LTAVZFWKBGKLOZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 535.48, ALogP 6.93, HBA 5, HBD 2, PSA 41.93, QED 0.22
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OCCN3CCOCC3)c(OC)c(OCCN3CCOCC3)c2)cc1
InChIKey: OYYTVRHUXDYSDJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 704.77, ALogP 3.25, HBA 13, HBD 1, PSA 126.85, QED 0.25
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCCN3CCOCC3)c2)cc1
InChIKey: INTTYORIUAYXMN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 619.67, ALogP 3.94, HBA 11, HBD 1, PSA 114.38, QED 0.23
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1C(=O)c1ccc(Cl)cc1
InChIKey: GZPWMRWHYAODMI-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.73, ALogP 2.95, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: XNYMOOHZPFZFJE-OAQYLSRUSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP-mediated transfer of [3H]CE from HDL to LDL
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.41, ALogP 6.65, HBA 4, HBD 1, PSA 41.93, QED 0.31
Compound (SMILES): Cc1sc(-c2cc[nH]n2)nc1O
InChIKey: FWURCUCVHLVZID-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 181.22, ALogP 1.55, HBA 4, HBD 2, PSA 61.8, QED 0.7
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](CC2CCCCC2)[C@H](O)[C@@H](O)[C@@H](CC2CCCCC2)N1Cc1ccccc1
InChIKey: GFJUQXPENVFSPL-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 518.74, ALogP 6.52, HBA 3, HBD 2, PSA 64.01, QED 0.42
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cnc2ccccc2n1
InChIKey: HFUFFFSLWGHGEP-OUOWLKGYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 464.57, ALogP 2.84, HBA 6, HBD 4, PSA 124.44, QED 0.37
Compound (SMILES): CC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIKey: CGQLBSSYXLRPDT-JZWVFAODSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 464.57, ALogP 2.37, HBA 6, HBD 4, PSA 138.43, QED 0.34
Compound (SMILES): CCCN1CCCC(c2ccc(O)cc2)C1
InChIKey: ZZGZPMSRLVMPQR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): NC(=O)C(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C1CCC(F)(F)CC1
InChIKey: QTCYVAWHPQECQX-SMBZHLNDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 496.56, ALogP 3.65, HBA 5, HBD 3, PSA 118.2, QED 0.42
Compound (SMILES): CC[n+]1cccc2c1CCC1CCC(O)CC21
InChIKey: YJWXSCWKVFHACU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 232.35, ALogP 2.18, HBA 1, HBD 1, PSA 24.11, QED 0.74
Compound (SMILES): Cc1ccc(CC2(O)CCN(C[C@@H](O)Cc3ccc(O)cc3)CC2)cc1
InChIKey: MAQRRFANFOCRSD-NRFANRHFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity towards Alpha-1 adrenergic receptor by displacing [3H]prazosin radioligand
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 355.48, ALogP 2.67, HBA 4, HBD 3, PSA 63.93, QED 0.75
Compound (SMILES): O=C1NC(=S)S/C1=C1/C(=O)Nc2ccccc21
InChIKey: XPEAIZNYDZKSOI-BQYQJAHWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against class C Beta-lactamase isolated from Enterobacter cloacae
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 262.31, ALogP 1.5, HBA 4, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): CC(O)(c1cccc([N+](=O)[O-])c1)P(=O)(O)O
InChIKey: DTWBIHHOWNEDMV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Tested for inhibitory activity against CD45 protein-tyrosine phosphatase of Jurkat cell membrane at 1000 uM
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 247.14, ALogP 0.94, HBA 4, HBD 3, PSA 120.9, QED 0.41
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)CSSC(C)(C)[C@@H](C(=O)N[C@@H](CO)C(N)=O)NC1=O
InChIKey: DNMGCVVRVMDESC-ZSKCUPFPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity in competition with [3H]- CTOP in Opioid receptor mu 1 binding to rat brain membrane
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1074.3
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC(C)(C)[C@@H](C(=O)N[C@@H](CO)C(N)=O)NC1=O
InChIKey: CZHYANIVCWJVSJ-STQBQBQTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity in competition with [3H]- CTOP in Opioid receptor mu 1 binding to rat brain membrane
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1062.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)CSSC1(C)C)C(N)=O
InChIKey: AEKGFWYAAMLPJX-NHDTUFRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity in competition with [3H]- CTOP in Opioid receptor mu 1 binding to rat brain membrane
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1086.35
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(C(O)P(=O)(O)O)c1
InChIKey: CTFNSDJMOQWGEW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Tested for inhibitory activity against CD45 protein-tyrosine phosphatase of Jurkat cell membrane at 1000 uM
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.56, ALogP 1.42, HBA 4, HBD 3, PSA 120.9, QED 0.43
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1
InChIKey: CDRPUGZCRXZLFL-OWOJBTEDSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.48
Compound (SMILES): Oc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: YDDYUGZBVAFWEG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 519.41, ALogP 6.35, HBA 5, HBD 2, PSA 62.16, QED 0.31
Compound (SMILES): O=C(N1CCCNCC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: SIYFJBSSISWOBJ-QAPCUYQASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 338.4, ALogP 2.13, HBA 3, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): NC1CCN(C(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1
InChIKey: INNRKNITHWITSQ-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 302.42, ALogP 2.01, HBA 3, HBD 2, PSA 66.56, QED 0.9
Compound (SMILES): CC(C)(N)CC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: KWJMMMDBONQOQA-GCJKJVERSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 394.51, ALogP 3.68, HBA 3, HBD 2, PSA 66.56, QED 0.8
Compound (SMILES): CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnc2ccccc2n1)C(C)(C)C
InChIKey: KEYGVCKWMFAJLI-CGQUYWBPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 675.83, ALogP 2.17, HBA 8, HBD 6, PSA 205.5, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2cc(OC)c(OC)c(OC)c2c1=O
InChIKey: OASBFCKSVPCTMN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 568.75, ALogP 8.92, HBA 7, HBD 2, PSA 98.36, QED 0.11
Compound (SMILES): CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(C)(C)C
InChIKey: DLCNQKKUXRFUON-XFTNXAEASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 653.82, ALogP 2.72, HBA 7, HBD 6, PSA 188.95, QED 0.14
Compound (SMILES): CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)(C)C
InChIKey: COOPLUBZYCIUFU-LLEAZYAYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 638.85, ALogP 4.5, HBA 6, HBD 5, PSA 145.86, QED 0.17
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccc(OC)cc1)NC(=O)c1cnc2ccccc2n1
InChIKey: AFELSVMKARSBQE-VPHKFGTKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 478.59, ALogP 3.14, HBA 6, HBD 3, PSA 113.44, QED 0.39
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC(C)(C)[C@@H](C(=O)N[C@@H](CC(N)=O)C(N)=O)NC1=O
InChIKey: RTBMXCZGXDQCQH-RSYJOQQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity in competition with [3H]- CTOP in Opioid receptor mu 1 binding to rat brain membrane
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1089.31