lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(N=[N+]=[N-])cc(-c3ccccc3)nc2n1
InChIKey: IETPREWZQKFTDO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 261.29, ALogP 4.55, HBA 3, HBD 0, PSA 74.54, QED 0.39
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(Br)o2)cc1
InChIKey: WNYLIIWRLGEPDO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 703.54, ALogP 6.58, HBA 8, HBD 1, PSA 116.2, QED 0.18
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCOC)cc1
InChIKey: PPWHZKADGPDDCI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 616.66, ALogP 4.95, HBA 8, HBD 1, PSA 112.29, QED 0.24
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)COCC)cc1
InChIKey: KQJQNVZAJRKQLW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 616.66, ALogP 4.95, HBA 8, HBD 1, PSA 112.29, QED 0.24
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCCCCN)cc1
InChIKey: CBCSBEOTLXHMAV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 643.73, ALogP 5.43, HBA 8, HBD 2, PSA 129.08, QED 0.18
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCCC(=O)O)cc1
InChIKey: KDMXTHPIIMPHJG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 644.67, ALogP 5.17, HBA 8, HBD 2, PSA 140.36, QED 0.2
Compound (SMILES): CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIKey: UGGBROYYZSXTRR-NRFANRHFSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 408.52, ALogP 4.68, HBA 3, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccccc2)CCCC1CN(C)C
InChIKey: QSTVUAOHUFOUFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Ability to displace [3H]LSD from human 5-hydroxytryptamine 6 receptor transiently expressed in COS-7 cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 398.53, ALogP 3.87, HBA 5, HBD 0, PSA 51.54, QED 0.65
Compound (SMILES): Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12.[Na+].[Na+]
InChIKey: IQFVPQOLBLOTPF-HKXUKFGYSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 652.71, ALogP 8.15, HBA 10, HBD 4, PSA 210.22, QED 0.07
Compound (SMILES): CC[C@@](C)(CO)CNC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: MLGNCAXDEPBXNR-YIFZBPKDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 367.49, ALogP 2.56, HBA 3, HBD 3, PSA 68.36, QED 0.76
Compound (SMILES): NCC[C@H](N)C(=O)N1CCCCC1
InChIKey: RKBKYSFKXFKBBM-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 185.27, ALogP -0.32, HBA 3, HBD 2, PSA 72.35, QED 0.63
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2(C)SCCS2)cc1
InChIKey: LIENBRWYZMHTGD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 676.81, ALogP 6.11, HBA 9, HBD 1, PSA 103.06, QED 0.22
Compound (SMILES): Cc1ccc2c(S)cc(-c3ccccc3)nc2n1
InChIKey: VXQCNUDURSVDNV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in human striatal membranes using [3H]CGS-21680 as radioligand
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 252.34, ALogP 3.89, HBA 3, HBD 1, PSA 25.78, QED 0.66
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: USYVLFNTOOQIMZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in human striatal membranes using [3H]CGS-21680 as radioligand
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 236.27, ALogP 3.31, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2C(F)(F)F)cc1
InChIKey: GOORPKDJWMFHLB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 702.68, ALogP 7.25, HBA 7, HBD 1, PSA 103.06, QED 0.15
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Br)cc1
InChIKey: PGSBRAGBLSJPGR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 713.58, ALogP 6.99, HBA 7, HBD 1, PSA 103.06, QED 0.17
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: KNTYZUJZCJPYJF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 703.57, ALogP 7.54, HBA 7, HBD 1, PSA 103.06, QED 0.16
Compound (SMILES): Cc1ccc2c(NN)cc(-c3ccccc3)nc2n1
InChIKey: CWTSAOIACWWXPW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in human striatal membranes using [3H]CGS-21680 as radioligand
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 250.31, ALogP 2.89, HBA 4, HBD 2, PSA 63.83, QED 0.54
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cccc(Cl)c2Cl)cc1
InChIKey: LQLOVKYYMGPNEF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 703.57, ALogP 7.54, HBA 7, HBD 1, PSA 103.06, QED 0.16
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: WFPJYSLLXXXCLR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 724.81, ALogP 7.75, HBA 7, HBD 1, PSA 103.06, QED 0.14
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCC2CCCC2)cc1
InChIKey: NIOFBGYJFARBSF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 654.75, ALogP 6.89, HBA 7, HBD 1, PSA 103.06, QED 0.18
Compound (SMILES): CCCCCCCCNC1CC(C)C(O)C(O)C1O
InChIKey: LKPDQDJZDVIQEG-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Binding affinity against alpha-L-fucosidase in bovine kidney was determined
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 273.42, ALogP 1.43, HBA 4, HBD 4, PSA 72.72, QED 0.5
Compound (SMILES): Cc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12
InChIKey: ZNRJXSHXWJKTGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonistic activity towards 5-hydroxytryptamine 6 receptor was evaluated in cAMP assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 286.36, ALogP 2.77, HBA 4, HBD 1, PSA 65.09, QED 0.74
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: YOZFGFQUBUJIAN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: 50 percent inhibition of human Matrix metalloprotease-13 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.41, ALogP 3.4, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O
InChIKey: WKRLQDKEXYKHJB-HFTRVMKXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.36, ALogP 3.74, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CCCCCCCNC1CC(C)C(O)C(O)C1O
InChIKey: ATSMWXUVNXRYAN-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Binding affinity against alpha-L-fucosidase in bovine kidney was determined
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 259.39, ALogP 1.04, HBA 4, HBD 4, PSA 72.72, QED 0.52
Compound (SMILES): CCNC1CC(C)C(O)C(O)C1O
InChIKey: AWNXRLQSHNQYNX-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Binding affinity against alpha-L-fucosidase in bovine kidney was determined
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 189.25, ALogP -0.91, HBA 4, HBD 4, PSA 72.72, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: HZVYDMKAAHZAMV-LJDWDNFTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 958.13, ALogP 4.37, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DWRSIXNLCWVMLR-GAQYKUSUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 1000.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c(C)c(C)c(C)c(C)c1C)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: REJULBLUQJYXRX-DEBWCNEESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 918.15, ALogP 4.12, HBA 8, HBD 9, PSA 264.99, QED 0.06
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccccc2C(=O)NO)cc1
InChIKey: UNYWJVNGOZMHAU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50 percent inhibition of human Matrix metalloprotease-1 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.34, ALogP 1.62, HBA 5, HBD 3, PSA 104.73, QED 0.57
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)N1CCC(c2ccccc2)CC1
InChIKey: RGHANNJVNFHOMO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: 50 percent inhibition of human Matrix metalloprotease-13 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 360.44, ALogP 2.37, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccccc3C(=O)NO)C2)cc1
InChIKey: SCJDSSFAEYTLGW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: 50 percent inhibition of human Matrix metalloprotease-13 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 419.46, ALogP 1.01, HBA 6, HBD 3, PSA 125.04, QED 0.47
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: GFFCZDIKQXMLDH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 702.68, ALogP 7.25, HBA 7, HBD 1, PSA 103.06, QED 0.15
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccoc2)cc1
InChIKey: XGHGJYYEMSDPFJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 624.64, ALogP 5.82, HBA 8, HBD 1, PSA 116.2, QED 0.21
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cccn2C)cc1
InChIKey: MDWZSHJNBJBDCC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 637.68, ALogP 5.57, HBA 8, HBD 1, PSA 107.99, QED 0.22
Compound (SMILES): CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: VUEGYUOUAAVYAS-JGGQBBKZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 348.47, ALogP 1.28, HBA 3, HBD 2, PSA 68.44, QED 0.88
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1CCN(C)C
InChIKey: DHMRDBMKJIHQOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in HeLa cells was determined using [3H]5-HT
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 260.34, ALogP 2.45, HBA 3, HBD 1, PSA 45.33, QED 0.84
Compound (SMILES): C=Cc1ccccc1/C=C/OCC(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NCCCC)c1ccccc1
InChIKey: KGGLSCVUGVVASG-HTXNQAPBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity towards human cathepsin D.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 549.71, ALogP 4.37, HBA 5, HBD 4, PSA 116.76, QED 0.17
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-XGRCMKMKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes after 150 mins in presence of 1 mM DPH by liquid scintillation counting method
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)Cc1cc(OC)ccc1C)C(C)CC
InChIKey: UMASYPJHBOWLCA-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity towards human cathepsin D.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 505.7, ALogP 3.28, HBA 5, HBD 4, PSA 116.76, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: PPBOBEGAVCYYSB-VVKSDJSFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 924.11, ALogP 4.17, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc(Br)sc2Br)cc1
InChIKey: CQHRAIJPPWOOSU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 798.5, ALogP 7.82, HBA 8, HBD 1, PSA 103.06, QED 0.16
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CCC2)cc1.ClC(Cl)Cl
InChIKey: DAFWMVQKNLIDJK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 612.67, ALogP 5.72, HBA 7, HBD 1, PSA 103.06, QED 0.25
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: JTGPQJDOJHLOHY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 598.65, ALogP 5.33, HBA 7, HBD 1, PSA 103.06, QED 0.27
Compound (SMILES): Cn1c(=O)ccc2c(O)cc(-c3ccccc3)nc21
InChIKey: NDIGDUKGZPJYJH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in human striatal membranes using [3H]CGS-21680 as radioligand
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 252.27, ALogP 2.31, HBA 4, HBD 1, PSA 55.12, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: KPPFDQVOSMXZBV-RRMDRAMYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 2 of human neuroblastoma SK-N-BE cells
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 2456.85
Compound (SMILES): CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)Cc1cc(OC)ccc1C)C(C)C
InChIKey: KBSJWAVDWKXGHA-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity towards human cathepsin D.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 491.67, ALogP 2.89, HBA 5, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1cccnc1)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MYTOIXPAVZUEEF-AIXQDFFPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 987.17, ALogP 4.86, HBA 9, HBD 9, PSA 277.88, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
InChIKey: RVWZNRWHSOBHCH-KNTSQTEZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 910.08, ALogP 3.78, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CCCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: SWBXYUQNJFSFPV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 497.02, ALogP 4.39, HBA 6, HBD 1, PSA 99.98, QED 0.39
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2SCCS2)cc1
InChIKey: HUJNWEJMPLYWRR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 662.78, ALogP 5.72, HBA 9, HBD 1, PSA 103.06, QED 0.23
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CCOC2)cc1
InChIKey: HSXNIXKCCIQHQC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 628.67, ALogP 4.95, HBA 8, HBD 1, PSA 112.29, QED 0.27
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CCCO2)cc1
InChIKey: DUUNHXVRQNGIPB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 628.67, ALogP 5.09, HBA 8, HBD 1, PSA 112.29, QED 0.26
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)NCc1ccccc1
InChIKey: MNSCIDWEUDHWNR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50 percent inhibition of human Matrix metalloprotease-1 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.34, ALogP 1.28, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCC(=O)O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MAAGLNWCCDGAHA-RRQXNUCCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 982.15, ALogP 4.01, HBA 9, HBD 10, PSA 302.29, QED 0.04
Compound (SMILES): CCOC(=O)N1CCN(c2cc(-c3ccccc3)nc3nc(C)ccc23)CC1
InChIKey: XNJLKQQDQSMCOC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 3.88, HBA 5, HBD 0, PSA 58.56, QED 0.69
Compound (SMILES): Cc1ccc2c(NC3CCCCC3)cc(-c3ccccc3)nc2n1
InChIKey: NCXRGWNKMATFFY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in human striatal membranes using [3H]CGS-21680 as radioligand
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 317.44, ALogP 5.35, HBA 3, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc4c(c3)OCO4)C2)cc(OC)c1OC.CS(=O)(=O)O
InChIKey: HNDKQQSKDXJMDG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 748.85, ALogP 6.75, HBA 10, HBD 0, PSA 104.59, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: WTUKWAHKXMTYEJ-GEAHHQELSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 956.2, ALogP 5.94, HBA 7, HBD 8, PSA 227.69, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: WXIDXBSXUCQMKX-KUIIPSLPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 938.14, ALogP 4.56, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ALWPEEGNMHILML-VVKSDJSFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 939.12, ALogP 3.25, HBA 9, HBD 10, PSA 291.01, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: HTKJJFQSPQJMIW-NUFMZFPJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 940.06, ALogP 2.99, HBA 9, HBD 10, PSA 302.29, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: NKXZGLUBJIDNGG-BSUGJTRNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 880.1, ALogP 4.71, HBA 7, HBD 8, PSA 227.69, QED 0.05
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)COc1ccc2ccccc2c1
InChIKey: XNJMHRSWZHLZOT-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity towards human cathepsin D.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 595.74, ALogP 4.34, HBA 5, HBD 4, PSA 116.76, QED 0.14
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)COc1ccc2ccccc2c1)c1ccccc1
InChIKey: HBTAKNPQCLRELO-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity towards human cathepsin D.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 581.71, ALogP 4.47, HBA 5, HBD 4, PSA 116.76, QED 0.15
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)COc1ccc2ccccc2c1
InChIKey: FTHBGZBOQGQVLY-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity towards human cathepsin D.
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 561.72, ALogP 4.14, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): CCC(C)C(NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)NC(CC(C)C)C(O)CC(=O)NCCCc1ccccc1
InChIKey: DYQLFOSXHUWNAY-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity towards human cathepsin D.
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 649.88, ALogP 3.07, HBA 6, HBD 5, PSA 153.86, QED 0.16
Compound (SMILES): CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)Cc1cc(OC)ccc1C)c1ccccc1
InChIKey: JDWOPYSSMYLNQM-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity towards human cathepsin D.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 525.69, ALogP 3.6, HBA 5, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: XUMJJSAQQCTKAO-SRYIDKSASA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: pA2 value was calculated from dose-response plots generated by using different concentrations ranging between 1 and 10 uM antagonist.
Measurement: Kd = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 924.11, ALogP 4.17, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc32)n1
InChIKey: GDAGOGOXJLUVGB-OFSOJUDTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human cytochrome P450 2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.55, ALogP 4.42, HBA 6, HBD 2, PSA 104.65, QED 0.34
Compound (SMILES): Clc1ccc(C2CN3CCCC3c3cc(Cl)ccc32)cc1
InChIKey: AYPHLNYJPXDWTG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccccc32)n1
InChIKey: FINMPMBYTTVLPJ-QPPBQGQZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human cytochrome P450 2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.48, ALogP 2.44, HBA 6, HBD 2, PSA 104.65, QED 0.64
Compound (SMILES): C[S+]([O-])c1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: ZZEZIZXQPFAXHQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 311.45, ALogP 3.71, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)C(C2CCCCC2)NC(=O)CCN1
InChIKey: CNGULIMOMYJRBP-HSTJUUNISA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against Tissue plasminogen activator
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 505.02, ALogP 1.91, HBA 5, HBD 3, PSA 116.84, QED 0.54
Compound (SMILES): COc1ccc(COc2ccc3c4c2CC(C)Sc4c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)nc1
InChIKey: UORFYXWHQZJVIR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Tested for inhibition of leukotriene biosynthesis by binding to 5-lipoxygenase activating protein
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 551.11, ALogP 7.02, HBA 6, HBD 1, PSA 73.58, QED 0.24
Compound (SMILES): O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCCCN1
InChIKey: SDVDEFWBLCBKCC-SQJMNOBHSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against Tissue plasminogen activator
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 533.07, ALogP 2.69, HBA 5, HBD 3, PSA 116.84, QED 0.51
Compound (SMILES): O=C1Cc2cc3onc(CCC4CCN(Cc5ccccc5)CC4)c3cc2N1
InChIKey: GDDBSWQWOFNCSG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 375.47, ALogP 4.17, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): Clc1ccc(C2CN3CCCC3c3ccccc32)c(Cl)c1
InChIKey: INONMKPUSJMMRO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): FC(F)(F)c1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: GFAORPLVFWRVNE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 317.35, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): COc1ccc(OC[C@H]2CN(C)CC[C@@H]2c2ccccc2)cc1
InChIKey: OJSFTALXCYKKFQ-YLJYHZDGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 311.43, ALogP 3.81, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: KNQWYXQXPFOTAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 384.26, ALogP 2.42, HBA 3, HBD 2, PSA 89.26, QED 0.48
Compound (SMILES): Cc1cc(C)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc32)c1
InChIKey: SDXSGUVLSFVWRF-BHYZAODMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human cytochrome P450 2C9
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 560.57, ALogP 5.63, HBA 4, HBD 2, PSA 78.87, QED 0.31
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)s1
InChIKey: SFNUIOHIVSABQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 389.29, ALogP 1.52, HBA 6, HBD 3, PSA 127.07, QED 0.32
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCCCOc2ccc(Cl)cc2CN1
InChIKey: BKMLZHDSJSJXNS-QFIPXVFZSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against Tissue plasminogen activator
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 544.48, ALogP 4.04, HBA 7, HBD 3, PSA 97.28, QED 0.45
Compound (SMILES): CN1CCOc2ccccc2CNC(=O)Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)C1
InChIKey: WULQCAKBMUKJFS-NRFANRHFSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against Tissue plasminogen activator
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 539.04, ALogP 1.68, HBA 8, HBD 3, PSA 117.59, QED 0.45
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCOCCOc2ccccc2CN1
InChIKey: AVJHADKKBIXATH-NRFANRHFSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against Tissue plasminogen activator
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 512.01, ALogP 2.23, HBA 8, HBD 3, PSA 106.51, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1Cl
InChIKey: HESBNIVSCLSQHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 494.81, ALogP 1.97, HBA 5, HBD 4, PSA 161.45, QED 0.29
Compound (SMILES): CC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HQOYMPPRYNULSG-FZCBKRAZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity of compound in mouse Melanocortin-3 receptor (mMC3R)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 717.83, ALogP 2.37, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SCMBDULKOAKNSG-SSNHPIBPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro activation of mouse recombinant Melanocortin-4 receptor.
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 751.91, ALogP 1.91, HBA 7, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ULBOINVSOBKOSI-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro activation of mouse recombinant Melanocortin-4 receptor.
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 701.85, ALogP 0.76, HBA 7, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): C#Cc1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: YPFCCQUUZJDQAM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 273.38, ALogP 3.95, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Clc1ccccc1C1CN2CCC[C@@H]2c2ccccc21
InChIKey: KWMNBUDYCCTHHL-UHUGOGIASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3cccc(-c4ccccc4)c3)NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc32)n1
InChIKey: VEMZPXZQLOLLKQ-ILFWFZRHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human cytochrome P450 2C9
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 638.65, ALogP 6.09, HBA 6, HBD 2, PSA 104.65, QED 0.21
Compound (SMILES): O=C(CCCN1CCN(CCC2CCc3ccccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: WGYPNYKGDVKOAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A receptor in rat striatal membrane.
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 422.54, ALogP 4.24, HBA 4, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: VWAZBFLLAFBCKP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 327.45, ALogP 3.37, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCOCCOc2ccc(Cl)cc2CN1
InChIKey: SFGQHQOPLLWNCX-NRFANRHFSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against Tissue plasminogen activator
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 546.46, ALogP 2.89, HBA 8, HBD 3, PSA 106.51, QED 0.45
Compound (SMILES): CN1CCCCCOc2ccc(Cl)cc2CNC(=O)Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)C1
InChIKey: PWVZGBVCDDZZNQ-QHCPKHFHSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against Tissue plasminogen activator
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 558.51, ALogP 4.38, HBA 7, HBD 2, PSA 88.49, QED 0.49
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: BSYLKYWBLKSLBJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 512.03, ALogP 6.96, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NO)cc1
InChIKey: FNRFZJFDQHKMHF-SNVBAGLBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotein-9
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.35, ALogP 0.26, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CSc1ccccc1C1CN2CCCC2c2ccccc21
InChIKey: UJOZKCHRUXUTNB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CC(C)(C)NCC(=O)N1CCC[C@H]1C#N
InChIKey: DAQJYQUHXSBGJM-VIFPVBQESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 12360 nM (pChEMBL 4.909999847412109)
Descriptors: MW 209.29, ALogP 0.89, HBA 3, HBD 1, PSA 56.13, QED 0.73
Compound (SMILES): CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: BYFIJPNXLIWWPM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 507.61, ALogP 6.31, HBA 7, HBD 1, PSA 83.09, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)CC(=O)NO)cc1
InChIKey: DQDPBMDGDOPPLK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotein-9
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 312.35, ALogP 0.21, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2cccnc2)cc1
InChIKey: ZOPDCQZNGWSOLM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotein-9
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 389.43, ALogP 1.18, HBA 6, HBD 2, PSA 108.83, QED 0.4
Compound (SMILES): O=C1NCc2c(-c3ccc(F)cc3F)cc(C3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: NEQVXWUMTYNMHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of c-Jun N-terminal kinase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.37, ALogP 6.77, HBA 2, HBD 2, PSA 44.37, QED 0.43
Compound (SMILES): CCCc1cc(Oc2ccc(C(C)C)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: WHRFBVLXQHYSAS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 519.66, ALogP 7.43, HBA 6, HBD 1, PSA 73.86, QED 0.25
Compound (SMILES): CCCc1cc(Oc2ccc(O)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: UMCOHKMLPVPQBF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 493.58, ALogP 6.01, HBA 7, HBD 2, PSA 94.09, QED 0.32
Compound (SMILES): CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: BEESZPXMMFEPAP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 495.57, ALogP 6.44, HBA 6, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): CCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: AHEXZGKRUXYNQR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 553.68, ALogP 7.97, HBA 6, HBD 1, PSA 73.86, QED 0.18
Compound (SMILES): O=C(C[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO
InChIKey: GUZGPOXXYDGIIW-IZLXSDGUSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.61, ALogP 3.94, HBA 4, HBD 4, PSA 107.53, QED 0.18
Compound (SMILES): c1ccc(-c2cncc(OC[C@@H]3CCN3)c2)cc1
InChIKey: HGYQMXVUXJSHPG-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 240.31, ALogP 2.49, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): C=CCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: XEXUKNQDDPKEIF-HNNXBMFYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.37, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.66