lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1
InChIKey: AGKAVQUKOATYJW-GCJKJVERSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 411.55, ALogP 3.76, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)NCCN2CCc3cc(F)ccc32)c1
InChIKey: LOORXGKOZGTVMS-VWLOTQADSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 33750 nM (pChEMBL 4.4720001220703125)
Descriptors: MW 481.61, ALogP 4.47, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): CN[C@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21
InChIKey: HGBGXSPIBLZGHS-PXAZEXFGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 385.32, ALogP 3.83, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)NC)cc21
InChIKey: OUQMYOZRLIWPPV-UGSOOPFHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 399.34, ALogP 4.09, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](CN2CCc3cc(F)ccc32)[C@@H](C)OCc2ccccc2)c1
InChIKey: CXYMWYIUDRQGTR-VCXVHRGASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 615.79, ALogP 6.45, HBA 5, HBD 2, PSA 79.9, QED 0.22
Compound (SMILES): CN1CCc2ccccc2Cc2cc(N)c(O)cc2CC1
InChIKey: MUNUWDYLOYQPCC-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to D5 dopamine receptor by radioligand binding assay
Measurement: Ki = 226.5 nM (pChEMBL 6.639999866485596)
Descriptors: MW 282.39, ALogP 2.6, HBA 3, HBD 2, PSA 49.49, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIKey: XVJQXIUEEXVEKU-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 562.6, ALogP 5, HBA 8, HBD 2, PSA 99.17, QED 0.32
Compound (SMILES): CN1CCc2ccccc2Cc2cc(O)ccc2CC1
InChIKey: PWYCTCPWHXJEDU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3 dopamine receptor by radioligand binding assay
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1ccc2c(c1)Cc1ccccc1CCN(C)CC2
InChIKey: PXWQDDTVMQMYJG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3 dopamine receptor by radioligand binding assay
Measurement: Ki = 150.5 nM (pChEMBL 6.820000171661377)
Descriptors: MW 281.4, ALogP 3.32, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1c(Cl)cc2c(c1Cl)Cc1ccccc1CCN(C)CC2
InChIKey: MYFHADFSNRZMLH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3 dopamine receptor by radioligand binding assay
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 350.29, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncnc3n2)CC1
InChIKey: OLIMHWOZGCDGAN-QAQDUYKDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using 10 uM ATP
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 463.57, ALogP 3.38, HBA 9, HBD 3, PSA 127.3, QED 0.4
Compound (SMILES): CN1CCc2ccccc2Cc2c(ccc(O)c2Cl)CC1
InChIKey: UBVTUPXDRIQNKR-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to D5 dopamine receptor by radioligand binding assay
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 301.82, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): O=C(Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1)OCc1ccccc1Cl
InChIKey: CTSDAFQZVIAMGB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55-R158M mutant RNA polymerase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 421.82, ALogP 3.72, HBA 8, HBD 4, PSA 141.87, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)C1(CCCN2CCC3CCCCC3C2)CCC1
InChIKey: WBTGQZOEBYBJGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from the cloned human 5-HT2A receptor expressed in CHO cells
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 375.58, ALogP 4.68, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(Br)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: WAFBXGBWFZZGIC-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 572.51, ALogP 5.35, HBA 7, HBD 2, PSA 86.28, QED 0.31
Compound (SMILES): CN1CCc2ccccc2Cc2cc(Cl)c(O)c(Cl)c2CC1
InChIKey: WPJVKYVAARSXKN-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of D5 dopamine receptor in HEK 293 cells by intracellular calcium assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 336.26, ALogP 4.32, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KEIRBRQKXFLPHS-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 561.61, ALogP 5.61, HBA 7, HBD 2, PSA 86.28, QED 0.3
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CCS(C)(=O)=O)CN2CCc3cc(F)ccc32)c1
InChIKey: CFYHMIZKUOLIBJ-UPVQGACJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 547.69, ALogP 3.35, HBA 6, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4cccnc4)c3)cnc2n1
InChIKey: LLHQBHOWDZNCNK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 349.37, ALogP 3.22, HBA 6, HBD 1, PSA 76.2, QED 0.61
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccncc4)c3)cnc2n1
InChIKey: BPTASZCHRIMWEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 349.37, ALogP 3.22, HBA 6, HBD 1, PSA 76.2, QED 0.61
Compound (SMILES): NCC1(c2ccccc2)CCCC1
InChIKey: SJWOFBVBNFLWLP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 175.27, ALogP 2.46, HBA 1, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OGNYUTNQZVRGMN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 513.6, ALogP 4.74, HBA 8, HBD 2, PSA 97.84, QED 0.29
Compound (SMILES): CCOC(=O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1cccc(OC)c1
InChIKey: VUNCDQVIHHNTRK-XCZPVHLTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 1754 nM (pChEMBL 5.760000228881836)
Descriptors: MW 567.7, ALogP 4.79, HBA 6, HBD 2, PSA 96.97, QED 0.34
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncccc4C#N)c3)cnc2n1
InChIKey: NTEUDQFHQWGEBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 373.39, ALogP 3.7, HBA 6, HBD 1, PSA 87.1, QED 0.59
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccncc4C#N)c3)cnc2n1
InChIKey: IQKMZIHHJYCEKH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 373.39, ALogP 3.7, HBA 6, HBD 1, PSA 87.1, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ICDXCUKKRNRWNN-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against soybean 15LOX
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 329.33, ALogP 2.23, HBA 5, HBD 0, PSA 94.35, QED 0.37
Compound (SMILES): COC(=O)c1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: LSHKKTLXXOBXIY-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against soybean 15LOX
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.37, ALogP 2.11, HBA 5, HBD 0, PSA 77.51, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccoc2)cc1
InChIKey: VDQUNHJPJZWTFE-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against soybean 15LOX
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.3, ALogP 1.92, HBA 4, HBD 0, PSA 64.35, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2cccc3ccccc23)cc1
InChIKey: SVTVRSOEVPGOAD-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against soybean 15LOX
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.4, ALogP 3.48, HBA 3, HBD 0, PSA 51.21, QED 0.53
Compound (SMILES): COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)c2ccccc12
InChIKey: TWMGTCHWKABTMI-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against soybean 15LOX
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.42, ALogP 3.49, HBA 4, HBD 0, PSA 60.44, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccno2)cc1
InChIKey: OBFGKECUHKHMMK-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against soybean 15LOX
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.29, ALogP 1.31, HBA 5, HBD 0, PSA 77.24, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YPQKUKYNIHNDRK-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against soybean 15LOX
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.33, ALogP 2.23, HBA 5, HBD 0, PSA 94.35, QED 0.37
Compound (SMILES): CC1(C)CCN(CC2(C3CCCCC3)CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)S1(=O)=O
InChIKey: UHMCIGUGJPINOI-ROJLCIKYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in CHO cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 669.33, ALogP 5.09, HBA 5, HBD 2, PSA 98.82, QED 0.41
Compound (SMILES): CC(C)N(CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O
InChIKey: WRXWCWIFEFKMJL-ROJLCIKYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 657.32, ALogP 4.94, HBA 5, HBD 2, PSA 98.82, QED 0.38
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cccnc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BOQFZXFCCBOISW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccn3)n3nc(-c4ccco4)nc23)n1
InChIKey: YFKPFCQGQVDYJK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): Cc1sccc1NC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: OFJBHNZSLRFALF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 394.42, ALogP 3.28, HBA 9, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cc[n+](C)cc3)n3nc(-c4ccco4)nc23)n1.[I-]
InChIKey: DUGNQDJUEKRILU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 390.39, ALogP 1.74, HBA 8, HBD 2, PSA 119.05, QED 0.45
Compound (SMILES): CCCCc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: HTAZPWPKCWAZQP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity against ovine COX2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.44, ALogP 3.67, HBA 3, HBD 0, PSA 51.21, QED 0.62
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc[n+](C)c3)n3nc(-c4ccco4)nc23)n1.[I-]
InChIKey: JLZITONHHHCGNY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 390.39, ALogP 1.74, HBA 8, HBD 2, PSA 119.05, QED 0.45
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cccc[n+]3C)n3nc(-c4ccco4)nc23)n1.[I-]
InChIKey: SYJREAKIIDWSKQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 390.39, ALogP 1.74, HBA 8, HBD 2, PSA 119.05, QED 0.45
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2CCCS2(=O)=O)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: DTYOAGHBUMBHBH-FIRIVFDPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in CHO cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 641.28, ALogP 4.31, HBA 5, HBD 2, PSA 98.82, QED 0.45
Compound (SMILES): CCCc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: QXJCAFJJYYZPAY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity against ovine COX2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.42, ALogP 3.28, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): CC(C)c1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: FDFDPHXLYVUUEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity against ovine COX2
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 326.42, ALogP 3.45, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)s1
InChIKey: LIROCFJXDCZTBH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 394.42, ALogP 3.28, HBA 9, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): CN1CCN(CC2(C3CCCCC3)CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)C1=O
InChIKey: OBNLGUMWGVRYJW-FIRIVFDPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in CHO cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 620.24, ALogP 4.64, HBA 4, HBD 2, PSA 84.99, QED 0.45
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2CCOC2=O)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: NTMXDNFEFWCVSA-LOYHVIPDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in CHO cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 607.2, ALogP 4.72, HBA 5, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): CN1C(=O)CN=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: LUOMULXJQRIOLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5d in rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.69, ALogP 1.29, HBA 3, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2CCNC2=O)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: BBYTXRAQNPWSMC-LOYHVIPDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in CHO cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 606.21, ALogP 4.3, HBA 4, HBD 3, PSA 93.78, QED 0.42
Compound (SMILES): CCOC(=O)N(CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)C(C)C
InChIKey: HXKRGRRDOBSQCO-CZNDPXEESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in CHO cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 651.29, ALogP 6.14, HBA 5, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccco3)n3nc(-c4ccco4)nc23)n1
InChIKey: JFYMKBXIBSTVJQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 364.33, ALogP 2.51, HBA 9, HBD 2, PSA 128.31, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccoc3)n3nc(-c4ccco4)nc23)n1
InChIKey: UDHWGJQMGQXHLV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 364.33, ALogP 2.51, HBA 9, HBD 2, PSA 128.31, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cc4ccccc4o3)n3nc(-c4ccco4)nc23)n1
InChIKey: VGGMXMHOGPXDTQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.39, ALogP 3.66, HBA 9, HBD 2, PSA 128.31, QED 0.45
Compound (SMILES): COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1OC
InChIKey: OZHWLRKHAHPLNY-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against soybean 15LOX
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.39, ALogP 2.34, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): C[C@H]1COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: GUUMVPUVSBGKBI-RWIFEVTBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in CHO cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 621.22, ALogP 5.11, HBA 5, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2C(=O)OCC23CC3)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: LDHOENQCWMSQTE-FIRIVFDPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in CHO cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 633.23, ALogP 5.26, HBA 5, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): CSc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: LYLNGAGMHRAPQN-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against soybean 15LOX
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 330.43, ALogP 3.05, HBA 4, HBD 0, PSA 51.21, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: SIBGGDCAIVTUSP-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against soybean 15LOX
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 1.73, HBA 5, HBD 0, PSA 85.35, QED 0.61
Compound (SMILES): CC1(C)COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: YHYBBOPOIUAVHY-FIRIVFDPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in CHO cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 635.25, ALogP 5.5, HBA 5, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): C[C@@H]1COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: GUUMVPUVSBGKBI-RYHYHUEASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in CHO cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 621.22, ALogP 5.11, HBA 5, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc4ccccc4n3)n3nc(-c4ccco4)nc23)n1
InChIKey: GOHBLZKJZRMREF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 425.41, ALogP 3.46, HBA 9, HBD 2, PSA 128.06, QED 0.44
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cccc[n+]3[O-])n3nc(-c4ccco4)nc23)n1
InChIKey: NQZFCYATTXZYSI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 391.35, ALogP 1.55, HBA 9, HBD 2, PSA 142.11, QED 0.35
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cc[n+]([O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: FOGWWSYFICDSNU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 391.35, ALogP 1.55, HBA 9, HBD 2, PSA 142.11, QED 0.35
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc[n+]([O-])c3)n3nc(-c4ccco4)nc23)n1
InChIKey: SRNYNTJDFPPRNN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 391.35, ALogP 1.55, HBA 9, HBD 2, PSA 142.11, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1CC[C@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: BWYBBMQLUKXECQ-TYPHKJRUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 540.64, ALogP 2.9, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): O=C(CSc1nnc(O)n1Cc1ccco1)c1ccc2c(c1)OCCO2
InChIKey: LLRSZRHGSLZKLH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 373.39, ALogP 2.37, HBA 9, HBD 1, PSA 99.61, QED 0.52
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCC)NC1=O
InChIKey: TYFFXNLNRYRUAU-LFSOJSGESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibitory activity against hMC5R transfected in HEK293 cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 894.09, ALogP 1.73, HBA 8, HBD 10, PSA 297.88, QED 0.05
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2C(=O)OCC23CCC3)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: KPAXZSMXFNRRAR-ROJLCIKYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in CHO cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 647.26, ALogP 5.65, HBA 5, HBD 2, PSA 90.98, QED 0.39
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: ZIKRFHYQHLHVCP-HSPZZYPGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibitory activity against hMC5R transfected in HEK293 cells
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 859.99, ALogP -0.75, HBA 9, HBD 11, PSA 335.18, QED 0.05
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: VKDMHINLWUJYEZ-XBWXEZBPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibitory activity against hMC5R transfected in HEK293 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 896.02, ALogP 0.01, HBA 9, HBD 11, PSA 335.18, QED 0.05
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: AKNCBPIMUGVGES-IPLXUGDNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibitory activity against hMC5R transfected in HEK293 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 827.99, ALogP -0.11, HBA 8, HBD 9, PSA 289.09, QED 0.07
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: AYKQERUAGGPJLP-WYLITWLFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibitory activity against hMC5R transfected in HEK293 cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 918.07, ALogP 0.5, HBA 9, HBD 11, PSA 326.56, QED 0.04
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: PAILFUNFWZLMMN-BWBQVKFQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibitory activity against hMC5R transfected in HEK293 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 910.05, ALogP 0.4, HBA 9, HBD 11, PSA 335.18, QED 0.04
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(=O)O)N(C(=O)Nc1ccccc1Cl)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)N(C)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: ZICGXQSIIFWORG-XXDIXCCXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1243.77
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]2O)[C@H]1OP(=O)(O)O
InChIKey: RENVITLQVBEFDT-MZQFDOALSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from full-length rat recombinant IP3R1 expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 669.32, ALogP -3.8, HBA 17, HBD 10, PSA 358.28, QED 0.1
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: RNMRQCPIALKVBK-HSPZZYPGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibitory activity against hMC5R transfected in HEK293 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 859, ALogP -1.35, HBA 9, HBD 11, PSA 340.97, QED 0.05
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QQCJWXXVYXUARZ-ZPRVLUMXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibitory activity against hMC5R transfected in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 878.05, ALogP 1.04, HBA 8, HBD 9, PSA 289.09, QED 0.06
Compound (SMILES): O=C(CCC(=O)N1CCCCC1)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: OZAFISSWLZQMIS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 357.37, ALogP 0.87, HBA 5, HBD 2, PSA 112.65, QED 0.61
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)N(C)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(=O)O
InChIKey: DZRXMQMULMXHKQ-GDYSDZBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1090.2
Compound (SMILES): CN1CCN(c2cccc(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c2)CC1
InChIKey: SBVLOVCZMGZLBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.44, ALogP 2.58, HBA 6, HBD 1, PSA 67.39, QED 0.71
Compound (SMILES): Cc1cc2nc(C(=O)O)ccc2c(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: QFHPGLKTTMRBBJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Efficacy against TRAF-beta-1 reporter cells
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 351.4, ALogP 5.17, HBA 4, HBD 2, PSA 79.65, QED 0.68
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YDKMYXRWFMGMSJ-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA binding to Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 506.5, ALogP -1.13, HBA 11, HBD 6, PSA 223.68, QED 0.24
Compound (SMILES): O=C(O)C(=O)O.O[C@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: LMAWVKHKZVLUQO-LNLSOMNWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 465.58, ALogP 5.78, HBA 3, HBD 1, PSA 32.7, QED 0.41
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: OVCXMKITXFVUSL-AIQTWYNVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibitory activity against hMC5R transfected in HEK293 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 887.06, ALogP -1.56, HBA 9, HBD 12, PSA 362.28, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: MCKCVIDASJTQSU-JBACZVJFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of rat cathepsin K
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JNCGPUJPMPRVLW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.43, ALogP 2.88, HBA 3, HBD 2, PSA 89.26, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MLMBOLOCASDIAK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.45, ALogP 2.56, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): COc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(OC)cc3)n2)cc1
InChIKey: IIJJBBDVJOWKDH-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  4321 nM (pChEMBL 5.363999843597412)
Descriptors: MW 451.53, ALogP 3.12, HBA 10, HBD 3, PSA 105.69, QED 0.43
Compound (SMILES): O=C(O)c1nc(Cc2ccccc2)nc(O)c1O
InChIKey: KKFDSUVIQPBLJU-UHFFFAOYSA-N
Target: Ribonuclease H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60930
Assay: Inhibition of human RNase H assessed as substrate cleavage by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 246.22, ALogP 1.18, HBA 5, HBD 3, PSA 103.54, QED 0.75
Compound (SMILES): O=C(O)c1nc(-c2nccs2)nc(O)c1O
InChIKey: NEMMZANCTYVVNM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55-R158M mutant RNA polymerase
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 239.21, ALogP 0.71, HBA 7, HBD 3, PSA 116.43, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: MCKCVIDASJTQSU-GIVPXCGWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of rat cathepsin K
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: MCKCVIDASJTQSU-NRSPTQNISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: MCKCVIDASJTQSU-TYPHKJRUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1ccc2c(c1)c(=O)c(/C(O)=C/C(=O)C(=O)OCC)cn2Cc1ccc(F)cc1
InChIKey: FEQKTDZLVBIVIV-YFBGDSSHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of MgCl2
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 537.5, ALogP 3.25, HBA 10, HBD 2, PSA 149.2, QED 0.17
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc2c(c1)c(=O)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: YZJHFZGURSEKJH-LVTUVZGMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of MgCl2
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 481.39, ALogP 2.29, HBA 8, HBD 4, PSA 171.2, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: BWYBBMQLUKXECQ-GIVPXCGWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human ramos cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.64, ALogP 2.9, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): C[C@@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.O=C(O)C(=O)O
InChIKey: WOORERZMTSEMTL-BQAIUKQQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 463.61, ALogP 7.37, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: BWYBBMQLUKXECQ-JBACZVJFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 540.64, ALogP 2.9, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CC(=O)OC(C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1
InChIKey: NKBDSMREMMRFSI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 366.33, ALogP 1.38, HBA 6, HBD 2, PSA 118.64, QED 0.48
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC2C3CC4CC(C3)CC2C4)c2ccccc12)C(=O)O
InChIKey: VEGZKBKISJJLJC-FCVZMFCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1212.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LHFDBKUCTFELLO-WMRIFXDUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 1034.14
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: TUOOEJAUOYDGGA-BWBQVKFQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibitory activity against hMC5R transfected in HEK293 cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 909.06, ALogP -0.2, HBA 9, HBD 11, PSA 340.97, QED 0.04
Compound (SMILES): N[C@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: XQOCAAJLFFVLEP-QDSLRZTOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 464.6, ALogP 5.74, HBA 3, HBD 1, PSA 38.49, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: CXBBLGYLOAZXJT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.37, ALogP 1.51, HBA 6, HBD 3, PSA 130.67, QED 0.5
Compound (SMILES): O=C(CCCl)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: XNELIBGPKZNEOG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 280.67, ALogP 0.71, HBA 4, HBD 2, PSA 92.34, QED 0.48
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: JWVUTJWCWBNVDW-CXJNCMCBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity against hMC3R transfected in HEK293 cells by intracellular cAMP accumulation
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 868.01, ALogP -0.65, HBA 9, HBD 11, PSA 326.56, QED 0.04
Compound (SMILES): O=C(OC12CC3CC(CC(C3)C1)C2)c1ccc(NCc2cc(O)ccc2O)cc1
InChIKey: YJZSUCFGHXQWDM-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  11559 nM (pChEMBL 4.936999797821045)
Descriptors: MW 393.48, ALogP 4.84, HBA 5, HBD 3, PSA 78.79, QED 0.5
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: UHCXNXMBPAFWDS-VRHOQGROSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibitory activity against hMC5R transfected in HEK293 cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 937.12, ALogP -0.41, HBA 9, HBD 12, PSA 362.28, QED 0.04
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1ccc2ncc(/C(O)=C/C(=O)C(=O)OCC)c(O)c2c1
InChIKey: PJIJFXCCWXUGMR-SRKDFGFSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of MgCl2
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.38, ALogP 2, HBA 10, HBD 3, PSA 160.32, QED 0.24
Compound (SMILES): Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1
InChIKey: IJDQETGUEUJVTB-HNNXBMFYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of cytochrome P450 2C9
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.37, ALogP 1.56, HBA 7, HBD 3, PSA 110.6, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
InChIKey: IYNMVGGOTRCWGJ-CHAGIDMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1134.25
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(=O)O
InChIKey: RBNPCZIQGBMFDV-FPWNPRTMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1076.17
Compound (SMILES): CCCC[C@@H](C(=O)N[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: CHVZZDMXXHMJNM-BPYPMLAUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1148.28
Compound (SMILES): COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
InChIKey: JUZYLCPPVHEVSV-LJQANCHMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase by strand transfer scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.89, ALogP 4.28, HBA 5, HBD 2, PSA 88.76, QED 0.56
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: STHTUYXXUBUJIE-NMIKHESWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibitory activity against hMC5R transfected in HEK293 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 830, ALogP 0.04, HBA 8, HBD 10, PSA 297.88, QED 0.06
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCC)NC1=O
InChIKey: WGLOHHGRWPHJBM-MAVCTHMOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibitory activity against hMC5R transfected in HEK293 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 844.03, ALogP 0.58, HBA 8, HBD 10, PSA 297.88, QED 0.06
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: GVZTZLFKKLVBJF-JDABYTJISA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibitory activity against hMC5R transfected in HEK293 cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 880.06, ALogP 1.19, HBA 8, HBD 10, PSA 297.88, QED 0.05
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc3[nH]c(C(=O)O)cc3c2Br)ccc1O
InChIKey: PKPVFOLUOGCXPY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Efficacy against TRAF-beta-1 reporter cells
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 469.13, ALogP 6.01, HBA 3, HBD 3, PSA 82.55, QED 0.44
Compound (SMILES): N[C@@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: XQOCAAJLFFVLEP-ZXVJYWQYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.6, ALogP 5.74, HBA 3, HBD 1, PSA 38.49, QED 0.42