lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12)C(c1ccccc1)c1ccccc1
InChIKey: DQISRGLAFBOHSH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 553.63, ALogP 6.14, HBA 8, HBD 1, PSA 103.14, QED 0.23
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: MNELWFLAKYOMKX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 511.97, ALogP 5.2, HBA 8, HBD 1, PSA 103.14, QED 0.3
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: JEQYPTSYIYWQSD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 7.99 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.49, ALogP 4.48, HBA 8, HBD 1, PSA 103.14, QED 0.4
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3c(Cl)cccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: BUPUMUMUABAVNX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 498.37, ALogP 5.27, HBA 8, HBD 1, PSA 103.14, QED 0.33
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: IHCCZGZWMAXCAY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 465.52, ALogP 4.87, HBA 8, HBD 1, PSA 103.14, QED 0.36
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WHPZFJZIANMYCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 441.37, ALogP 3.47, HBA 8, HBD 1, PSA 103.14, QED 0.46
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: AFUJBRCTPIZSNN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 527.59, ALogP 5.7, HBA 8, HBD 1, PSA 103.14, QED 0.27
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIKey: RGMFJNIWCNZAIC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 421.49, ALogP 3.78, HBA 9, HBD 1, PSA 103.14, QED 0.43
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3ccsc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BWVWAUCUOBLJRU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 421.49, ALogP 3.78, HBA 9, HBD 1, PSA 103.14, QED 0.43
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3c(Cl)cccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: AFSNHUCXKASIMR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 442.27, ALogP 3.76, HBA 8, HBD 1, PSA 103.14, QED 0.45
Compound (SMILES): Cn1cc2c(nc(NC(=O)COc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: LTBIZNONWUAKEZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 423.82, ALogP 2.94, HBA 9, HBD 1, PSA 112.37, QED 0.46
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: GJKDVRRUKCQKHE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 527.97, ALogP 5.04, HBA 9, HBD 1, PSA 112.37, QED 0.28
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: KASKCLZTEOJTOF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 463.93, ALogP 4.61, HBA 8, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): O=C(Cc1c(Cl)cccc1Cl)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: SZEMNKQDKREGQR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 546.42, ALogP 5.85, HBA 8, HBD 1, PSA 103.14, QED 0.26
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: FPCTUKFYWXDOAK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 553.63, ALogP 6.22, HBA 8, HBD 1, PSA 103.14, QED 0.23
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: CLBNKLILBCVMBG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 423.44, ALogP 3.61, HBA 8, HBD 1, PSA 103.14, QED 0.46
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: NTKJQGBWJRLWPG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 5.75 nM (pChEMBL 8.239999771118164)
Descriptors: MW 497.95, ALogP 4.81, HBA 8, HBD 1, PSA 103.14, QED 0.34
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1ccncc1
InChIKey: ZADZPMDXYSNLMR-AHEHSYJASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.29, ALogP 2.42, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)c1ccncc1
InChIKey: YETMBJKXXXQJMA-SRFURKKRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 281.32, ALogP 2.52, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCCC1CC2CCC1C2
InChIKey: IAGOXDYBSMBVIL-UZUOBHKXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.66, ALogP 3.85, HBA 5, HBD 5, PSA 76.55, QED 0.32
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCCC1CCCC1
InChIKey: HEQXWHBUIGRMGN-ZEQRLZLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 2878 nM (pChEMBL 5.539999961853027)
Descriptors: MW 425.62, ALogP 3.6, HBA 5, HBD 5, PSA 76.55, QED 0.34
Compound (SMILES): CCC[C@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCCC1CC2CCC1C2
InChIKey: HYAJQVPDGGFBHY-NYERXWLLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.61, ALogP 3.7, HBA 4, HBD 4, PSA 56.32, QED 0.42
Compound (SMILES): Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O
InChIKey: HRAQDVZJYIAWOV-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Inhibition of stearoyl-CoA delta5 desaturase in rat microsome
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.42, ALogP 2.44, HBA 6, HBD 3, PSA 96.25, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cn(-c3ccc([N+](=O)[O-])cc3)nn2)CC1
InChIKey: JIMZYWHOJZKVBJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2-short expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 451.49, ALogP 1.74, HBA 9, HBD 1, PSA 118.66, QED 0.41
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIKey: FFDHLEGSHFJYQA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2-short expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 518.41, ALogP 3.81, HBA 8, HBD 1, PSA 109.43, QED 0.26
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nn2)cc1
InChIKey: UQQZLMXUYGQJIW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2-short expressed in CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 503.43, ALogP 3.91, HBA 7, HBD 1, PSA 75.52, QED 0.45
Compound (SMILES): CCCC[C@H](CNCc1ccccc1)N1CCN(CC2CCCCCC2)[C@H](Cc2ccc(O)cc2)C1
InChIKey: ORZNDHUCZUUQIO-FIRIVFDPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.76, ALogP 6.24, HBA 4, HBD 2, PSA 38.74, QED 0.34
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCCC1CCCC1
InChIKey: KXJLSOCOYQLHGA-RTWAWAEBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.57, ALogP 3.45, HBA 4, HBD 4, PSA 56.32, QED 0.43
Compound (SMILES): CCC[C@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCCC1CCCC1
InChIKey: JDQHSTJUSKJHSV-RTWAWAEBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.57, ALogP 3.45, HBA 4, HBD 4, PSA 56.32, QED 0.43
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N1CCN(CC2CCCCCC2)CC1
InChIKey: VIZPWAKCVQHRAX-NRFANRHFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.56, ALogP 3.11, HBA 4, HBD 2, PSA 38.74, QED 0.73
Compound (SMILES): CCC(C)[C@@H](CNC)N1CCN(CCC2CC3CCC2C3)[C@H](C(C)C)C1
InChIKey: RJHIDTUVERQXBY-VNEVMUOGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.63, ALogP 4.09, HBA 3, HBD 1, PSA 18.51, QED 0.67
Compound (SMILES): O=C(CCCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1)NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: LFQLOBUDZGJGBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2-short expressed in CHO cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 560.49, ALogP 4.52, HBA 8, HBD 1, PSA 109.43, QED 0.2
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCC1CCC(C)CC1
InChIKey: IWCQTTZIUAHSAM-HRAFCDAUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.6, ALogP 3.7, HBA 4, HBD 4, PSA 56.32, QED 0.45
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCC1CCCCCC1
InChIKey: VKSKBVPCQVKGJZ-RTBURBONSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.56, ALogP 3.69, HBA 3, HBD 3, PSA 36.09, QED 0.48
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)CC1
InChIKey: WSFPEOPUUJFNEF-YTZNMQJJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 1956 nM (pChEMBL 5.710000038146973)
Descriptors: MW 371.57, ALogP 2.97, HBA 4, HBD 2, PSA 38.74, QED 0.74
Compound (SMILES): COc1ccc(-n2cc(CCCC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nn2)cc1
InChIKey: POZXHKGYVSZVAB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2-short expressed in CHO cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 545.52, ALogP 4.62, HBA 7, HBD 1, PSA 75.52, QED 0.33
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCC1CCC(C)CC1
InChIKey: MXWMCVCPOFWZJL-CSODTCANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.56, ALogP 3.55, HBA 3, HBD 3, PSA 36.09, QED 0.52
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: BOUSYECNGBAOLG-GOTACUBISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.63, ALogP 4.33, HBA 3, HBD 3, PSA 36.09, QED 0.46
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCCC1CC2CCC1C2
InChIKey: CMBPMYHWNWHXNI-YPKSLRHJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.57, ALogP 3.55, HBA 3, HBD 3, PSA 36.09, QED 0.48
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N1CCN(CCc2cccc(C)c2)[C@@H](C(C)C)C1
InChIKey: MTWVWDHCVNCXAC-AZGAKELHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.62, ALogP 3.72, HBA 4, HBD 2, PSA 38.74, QED 0.66
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)[C@@H](C(C)C)C1
InChIKey: JOCGWOQFKXCOGL-IFCBQDNJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.65, ALogP 3.99, HBA 4, HBD 2, PSA 38.74, QED 0.64
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCCC2CCCCC2)[C@H](C(C)C)C1
InChIKey: PNTNSMSMAYYHKD-RSXGOPAZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.67, ALogP 4.53, HBA 4, HBD 2, PSA 38.74, QED 0.59
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)[C@H](C(C)C)C1
InChIKey: JOCGWOQFKXCOGL-JZDWVIENSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.65, ALogP 3.99, HBA 4, HBD 2, PSA 38.74, QED 0.64
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: RHACIVBNVYPEIU-JZZHCZAOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.68, ALogP 4.48, HBA 4, HBD 4, PSA 56.32, QED 0.37
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCCC(C)C)CC1
InChIKey: UILVGEBFXMYUSF-LJQANCHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.52, ALogP 2.58, HBA 4, HBD 2, PSA 38.74, QED 0.73
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CC2CCCCCC2)CC1
InChIKey: VIZPWAKCVQHRAX-OAQYLSRUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.56, ALogP 3.11, HBA 4, HBD 2, PSA 38.74, QED 0.73
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)CC1
InChIKey: WSFPEOPUUJFNEF-YMOXTTMHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.57, ALogP 2.97, HBA 4, HBD 2, PSA 38.74, QED 0.74
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCCC1CC2CCC1C2
InChIKey: XZGMQUSVBDCMJR-NYERXWLLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 2104 nM (pChEMBL 5.679999828338623)
Descriptors: MW 387.61, ALogP 3.7, HBA 4, HBD 4, PSA 56.32, QED 0.42
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCCC1CCCC1
InChIKey: SONVDUXBUZEESD-QZTJIDSGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.53, ALogP 3.3, HBA 3, HBD 3, PSA 36.09, QED 0.49
Compound (SMILES): CC(C)[C@H](CNCc1ccccc1)N1CCN(CCC2CC3CCC2C3)[C@@H](Cc2ccccc2)C1
InChIKey: WNLAEJMYTMOPKR-PFPYMUTBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.75, ALogP 5.86, HBA 3, HBD 1, PSA 18.51, QED 0.44
Compound (SMILES): CC(C)[C@H](CNCc1ccccc1)N1CCN(CCC2CCCC2)[C@@H](Cc2ccccc2)C1
InChIKey: RHYCSWWHAWJGGM-KYJUHHDHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.71, ALogP 5.61, HBA 3, HBD 1, PSA 18.51, QED 0.48
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCc2cccc(C)c2)[C@@H](C(C)C)C1
InChIKey: MTWVWDHCVNCXAC-AOYPEHQESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.62, ALogP 3.72, HBA 4, HBD 2, PSA 38.74, QED 0.66
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCC1CCCCCC1
InChIKey: UWWDOKLXEBCOJG-YADHBBJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 2749 nM (pChEMBL 5.559999942779541)
Descriptors: MW 375.6, ALogP 3.84, HBA 4, HBD 4, PSA 56.32, QED 0.42
Compound (SMILES): CC(C)[C@@H]1CN([C@@H](CNCc2ccccc2)C(C)C)CCN1CCc1ccccc1
InChIKey: ULAUZVPJDXLUMS-SVBPBHIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.65, ALogP 4.69, HBA 3, HBD 1, PSA 18.51, QED 0.62
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCCC(C)C)[C@@H](C(C)C)C1
InChIKey: BOSMAOZGZNCESZ-FYYLOGMGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.6, ALogP 3.6, HBA 4, HBD 2, PSA 38.74, QED 0.66
Compound (SMILES): CC(C)CCN1CCN([C@@H](CNCc2ccccc2)C(C)C)C[C@H]1C(C)C
InChIKey: HBWOTJZPLCDEDR-ZEQRLZLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.63, ALogP 4.49, HBA 3, HBD 1, PSA 18.51, QED 0.65
Compound (SMILES): CC(C)[C@@H]1CN([C@@H](CNCc2ccccc2)C(C)C)CCN1CCC1CC2CCC1C2
InChIKey: XJIKOUBPTNQIHF-XDZYFCLLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.71, ALogP 5.27, HBA 3, HBD 1, PSA 18.51, QED 0.55
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CC2CCCCCC2)[C@@H](C(C)C)C1
InChIKey: VPTJLDZKNJLOMA-ILBGXUMGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.64, ALogP 4.14, HBA 4, HBD 2, PSA 38.74, QED 0.64
Compound (SMILES): CCC[C@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCC1CCCCCC1
InChIKey: QSUKVYYQRUISGS-YADHBBJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.6, ALogP 3.84, HBA 4, HBD 4, PSA 56.32, QED 0.42
Compound (SMILES): CCC[C@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCC1CCC(C)CC1
InChIKey: FOTBBGPMLPJLQW-HRAFCDAUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.6, ALogP 3.7, HBA 4, HBD 4, PSA 56.32, QED 0.45
Compound (SMILES): CC(C)[C@@H]1CN([C@@H](CNCc2ccccc2)C(C)C)CCN1CCC1CCCC1
InChIKey: AVRAEXAPKKMLGI-UIOOFZCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.67, ALogP 5.02, HBA 3, HBD 1, PSA 18.51, QED 0.6
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCC1CCCCCC1
InChIKey: NMCGYKVAVOLUJZ-DQEYMECFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.64, ALogP 3.99, HBA 5, HBD 5, PSA 76.55, QED 0.32
Compound (SMILES): CC(C)(C)CCN1CCN([C@@H](CNCc2ccccc2)Cc2ccc(O)cc2)C[C@@H]1Cc1ccc(O)cc1
InChIKey: UQPKVSYUMZDOJU-IHLOFXLRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 4551 nM (pChEMBL 5.340000152587891)
Descriptors: MW 515.74, ALogP 5.46, HBA 5, HBD 3, PSA 58.97, QED 0.32
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)[C@@H](C(C)C)C1
InChIKey: JOCGWOQFKXCOGL-RSHLLYCESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.65, ALogP 3.99, HBA 4, HBD 2, PSA 38.74, QED 0.64
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCC1CCC(C)CC1
InChIKey: NCDDGJXXXGZHCT-JBSJSSKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.64, ALogP 3.85, HBA 5, HBD 5, PSA 76.55, QED 0.35
Compound (SMILES): CCCC[C@H](CNCc1ccccc1)N1CCN(CC(C)C)[C@H](Cc2ccc(O)cc2)C1
InChIKey: RMCKEXDLSBTPAH-KAYWLYCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.67, ALogP 4.93, HBA 4, HBD 2, PSA 38.74, QED 0.49
Compound (SMILES): CCC(C)[C@@H](CNC)N1CCN(CCCC2CCCCC2)[C@H](C(C)C)C1
InChIKey: WDWUDQLDYWBWLS-LQKDOSGMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.65, ALogP 4.62, HBA 3, HBD 1, PSA 18.51, QED 0.61
Compound (SMILES): CCC(C)[C@@H](CNC)N1CCN(CCC23CC4CC(CC(C4)C2)C3)[C@H](C(C)C)C1
InChIKey: LIYBAVHECOQFTG-LSFUBOAKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.7, ALogP 4.87, HBA 3, HBD 1, PSA 18.51, QED 0.59
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: AGOYDEPGAOXOCK-KCBOHYOISA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 747.96, ALogP 2.44, HBA 14, HBD 4, PSA 182.91, QED 0.27
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: WAZIUDLZVPYNJC-PHIMTYICSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 298.36, ALogP 2.55, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: IYTYUVFVDHIBBD-PHIMTYICSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.36, ALogP 2.55, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VINZAEQAZWVGHS-PHIMTYICSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 298.36, ALogP 2.55, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1ccc2c(c1)OCO2
InChIKey: VNTHURXDXWQCLG-VIZOYTHASA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.25, ALogP 1.51, HBA 4, HBD 2, PSA 75.71, QED 0.65
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIKey: MAMZCDKFGXUXCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 379.41, ALogP 2.51, HBA 9, HBD 1, PSA 103.14, QED 0.51
Compound (SMILES): O=c1cnc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]1
InChIKey: YARSMPWWCPECQM-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibitory concentration against human Protein kinase B, Akt3 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.57, ALogP 4.58, HBA 5, HBD 2, PSA 86.78, QED 0.39
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]c1=O
InChIKey: JQURUANNPOVYFL-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibitory concentration against human Protein kinase B, Akt3 
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 491.6, ALogP 4.89, HBA 5, HBD 2, PSA 86.78, QED 0.37
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: UCHRKGKTCKLHMV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 447.47, ALogP 4.1, HBA 8, HBD 1, PSA 103.14, QED 0.4
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: HRIRAUIMKLPPRU-CXUHLZMHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.27, ALogP 2.18, HBA 4, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): CC(C)Oc1ccc(NC(=O)C2CC3CCC2N(S(=O)(=O)c2cn(C)cn2)C3)cc1
InChIKey: QSCFUZBKDKOVCC-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL1 expressed in african green monkey COS7 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.55, ALogP 2.64, HBA 6, HBD 1, PSA 93.53, QED 0.76
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: BEPHSJYICUTSMY-FUYIFJRDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 645.82, ALogP 3.62, HBA 7, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: BEPHSJYICUTSMY-CJRYOFGXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 645.82, ALogP 3.62, HBA 7, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: PZCSYTKHAKPNOQ-IKYIAFMRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 631.8, ALogP 3.23, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: PZCSYTKHAKPNOQ-PLAIFVNNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 631.8, ALogP 3.23, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: BEPHSJYICUTSMY-VAFIZMJSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 645.82, ALogP 3.62, HBA 7, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: BEPHSJYICUTSMY-AANWUAFOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 645.82, ALogP 3.62, HBA 7, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: PZCSYTKHAKPNOQ-XPMHMBLBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 631.8, ALogP 3.23, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: PZCSYTKHAKPNOQ-RVFPNTRESA-N
Target: Aspartic protease PM4 (SINGLE PROTEIN), Plasmodium vivax
UniProt: O60989
Assay: Inhibition of Plasmodium vivax plasmepsin-4 expressed in Escherichia coli BL21 (DE3) by fluorometric assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 631.8, ALogP 3.23, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NCC(O)(CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ZJXBBXRIQNGHSQ-ALLIHFDWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 599.73, ALogP 2.93, HBA 6, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: NVNDSZWHCFDEAR-UCDLYESDSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from human recombinant His-tagged-cIAP1 BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 609.82, ALogP 4.32, HBA 5, HBD 4, PSA 102.57, QED 0.22
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZXPDGTGMZKIESV-LUZJUFSVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 406.87, ALogP 0.86, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: BHIAYYZJURJDGM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 454.43, ALogP 5.13, HBA 4, HBD 0, PSA 57.69, QED 0.5
Compound (SMILES): O=C(NO)C(c1cccc(F)c1)c1cccc(F)c1
InChIKey: OCJJUBQJPOHGBE-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC4 (612-1034) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 263.24, ALogP 2.6, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@@H]1[C@@](C)(O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: ALOSAFNTVICCGI-GVOMISRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human cloned delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 473.61, ALogP 4, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(C(=O)NO)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: NDCGISZPOIMWEF-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC7 (438-915) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 1.07, HBA 6, HBD 4, PSA 141.67, QED 0.4
Compound (SMILES): O=C(NO)C(c1ccc2c(c1)CCO2)c1ccc2c(c1)CCO2
InChIKey: WEOWFSNVPPFUOU-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC7 (438-915) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 311.34, ALogP 2.19, HBA 4, HBD 2, PSA 67.79, QED 0.67
Compound (SMILES): O=C(NO)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: MITRLTIJDHOUFN-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC7 (438-915) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 296.15, ALogP 3.63, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: IQZXVPKSRQNNRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 501.44, ALogP 5.15, HBA 3, HBD 1, PSA 74.13, QED 0.4
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LPUNOWSWFBIBQH-JVXRWYCYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at GFP-tagged human P2Y1R transfected in human 1321N1 cells assessed as increase in intracellular Ca2+ level by fura 2/AM probe-based fluorescence assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 443.27, ALogP -0.81, HBA 12, HBD 6, PSA 212.37, QED 0.24
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: OLCWZBFDIYXLAA-IOSLPCCCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant CD73 (27 to 549 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of AMP to adenosine incubated for 1 min followed by AMP addition measured after 3.5 mins by malachite green reagent based assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 425.23, ALogP -1.64, HBA 11, HBD 6, PSA 223.37, QED 0.29
Compound (SMILES): CC(C)(C)n1c(=O)cc(Cl)[s+]1[O-]
InChIKey: XPUSAGLDGBTNOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 171.1 nM (pChEMBL 6.769999980926514)
Descriptors: MW 207.68, ALogP 1.98, HBA 3, HBD 0, PSA 45.06, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(=O)O)[C@@H](O)[C@H]1O
InChIKey: LDEMREUBLBGZBO-KQYNXXCUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.24, ALogP -1.9, HBA 10, HBD 5, PSA 191.86, QED 0.39
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: WHTCPDAXWFLDIH-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Concentration at which 50% of the maximal effect (stimulation of PLC at P2Y1 receptor in the turkey erythrocyte membranes) is reached
Measurement: EC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 427.2, ALogP -1.75, HBA 11, HBD 6, PSA 232.6, QED 0.28
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCCCC1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: IYPCLQNNVOPZPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 474.03, ALogP 3.84, HBA 3, HBD 1, PSA 77.37, QED 0.54
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: BFMJMAMGDAILJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 510.01, ALogP 4.08, HBA 3, HBD 1, PSA 77.37, QED 0.5
Compound (SMILES): CC1=CC(c2ccccc2)NC(=S)N1
InChIKey: KHCZLACEZABOFR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 204.3, ALogP 2.11, HBA 1, HBD 2, PSA 24.06, QED 0.69
Compound (SMILES): CC(C(=O)NO)c1ccccc1
InChIKey: BRSJAMGWFMNNTO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC4 (612-1034) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 165.19, ALogP 1.3, HBA 2, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): O=C(NO)C(Cc1ccccc1)c1ccccc1
InChIKey: SZZUTOJFUFBUFD-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC4 (612-1034) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 2.52, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NO
InChIKey: KJWWMOZTYMOMEU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC4 (612-1034) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 2.71, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): CC(C(=O)NO)(c1ccccc1)c1ccccc1
InChIKey: LDAQHFMKFUATRE-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC4 (612-1034) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 241.29, ALogP 2.5, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): O=C(NO)C1c2ccccc2Cc2ccccc21
InChIKey: SIYRPEHGIQLXJG-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC4 (612-1034) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 239.27, ALogP 2.23, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): O=C(NO)C1c2ccccc2Oc2ccccc21
InChIKey: ULUVQBMMAOHWSH-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC4 (612-1034) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 241.25, ALogP 2.43, HBA 3, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): CN1c2ccccc2C(C(=O)NO)c2ccccc21
InChIKey: QZUGUUMWGJYJFD-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC4 (612-1034) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 254.29, ALogP 2.41, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LXMWJJLAVBIJKA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 495.98, ALogP 3.69, HBA 3, HBD 1, PSA 77.37, QED 0.52
Compound (SMILES): O=C(NO)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: HHJNWMNXSDYVHL-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant N-terminal FLAG-tagged HDAC4 (612-1034) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 263.24, ALogP 2.6, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): CC(C)ON([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ABXUEPSHNXWTBZ-LJQANCHMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 391.49, ALogP 3.79, HBA 4, HBD 1, PSA 83.91, QED 0.69
Compound (SMILES): Clc1cc2sc(N3CCC(N4CCCCC4)CC3)nc2cn1
InChIKey: QUGZEKVHJOWGND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse brain histamine H3 receptor
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 336.89, ALogP 3.8, HBA 5, HBD 0, PSA 32.26, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1
InChIKey: XEDVBJPLYKRSKG-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 573.55, ALogP 4.3, HBA 6, HBD 0, PSA 67.67, QED 0.41