lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(F)cc2)CC1CCc1ccccc1
InChIKey: OOQMUYRDXKMWLS-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.63, ALogP 5.07, HBA 4, HBD 1, PSA 69.3, QED 0.38
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)c(Cl)c1
InChIKey: DZWRYJPRGCJOAS-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 532.07, ALogP 5.15, HBA 5, HBD 1, PSA 93.09, QED 0.36
Compound (SMILES): Cn1c2c(s/c1=N\C(=O)c1ccc(C(=N)N)cc1)C(=O)N(CCC(=O)O)C2
InChIKey: OHYSAAPBMBXXQQ-JZJYNLBNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding to [125I]- fibrinogen by washed platelet fibrinogen receptor
Measurement: IC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 387.42, ALogP 0.54, HBA 6, HBD 3, PSA 141.84, QED 0.51
Compound (SMILES): Cc1c(CCC(=O)O)s/c(=N\C(=O)c2ccc(C(=N)N)cc2)n1C
InChIKey: KMVGGEMBEYLCFD-MNDPQUGUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding to [125I]- fibrinogen by washed platelet fibrinogen receptor
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 346.41, ALogP 1.44, HBA 5, HBD 3, PSA 121.53, QED 0.56
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2cccc(CCC(=O)O)c2)cc1
InChIKey: QKICCTXUZWAFQK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding to [125I]- fibrinogen by washed platelet fibrinogen receptor
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 311.34, ALogP 2.24, HBA 3, HBD 4, PSA 116.27, QED 0.48
Compound (SMILES): Cc1nc(CN2c3ccccc3CN(S(=O)(=O)c3ccc(F)cc3)CC2CCc2ccccc2)c[nH]1
InChIKey: QIBQNJKMUJGWIQ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.63, ALogP 5.07, HBA 4, HBD 1, PSA 69.3, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: YKHPFCVXIGYTRM-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.6, ALogP 4.76, HBA 4, HBD 1, PSA 69.3, QED 0.41
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: XSKKRKKUTSKCGE-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.62, ALogP 4.49, HBA 5, HBD 1, PSA 93.09, QED 0.41
Compound (SMILES): CCCCn1c(C)c(C(=O)NCCC(=O)O)s/c1=N\C(=O)c1ccc(C(=N)N)cc1
InChIKey: SLBRICLACOVBRL-GFMRDNFCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding to [125I]- fibrinogen by washed platelet fibrinogen receptor
Measurement: IC50 = 6.26 nM (pChEMBL 8.199999809265137)
Descriptors: MW 431.52, ALogP 1.89, HBA 6, HBD 4, PSA 150.63, QED 0.35
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: YAXSUZMCTBTSBP-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 541.5, ALogP 5.93, HBA 4, HBD 1, PSA 69.3, QED 0.32
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: JRGUHOSLFBIWAQ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.67, ALogP 5.78, HBA 4, HBD 1, PSA 69.3, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(CN2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: CCTBRCWXVIUBNA-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.68, ALogP 6.73, HBA 3, HBD 1, PSA 35.16, QED 0.32
Compound (SMILES): CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of Fos-Jun dimer formation (unknown origin)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: OFZIKAGJMKZCGO-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.61, ALogP 4.33, HBA 5, HBD 2, PSA 89.53, QED 0.4
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: ZIZPPVVMLFRSCK-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 523.66, ALogP 5.17, HBA 5, HBD 1, PSA 82.19, QED 0.32
Compound (SMILES): Cc1nc(NC(=O)c2ccc(C(=N)N)cc2)sc1CCC(=O)O
InChIKey: NXTXRLGABIDNIS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding to [125I]- fibrinogen by washed platelet fibrinogen receptor
Measurement: IC50 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 332.39, ALogP 2.01, HBA 5, HBD 4, PSA 129.16, QED 0.47
Compound (SMILES): O=S(=O)(c1cccc2nonc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: VGARCTAIYARSNF-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.61, ALogP 4.16, HBA 7, HBD 1, PSA 108.22, QED 0.35
Compound (SMILES): O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: DUQYLOPGLOOVAP-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.64, ALogP 4.68, HBA 5, HBD 1, PSA 69.3, QED 0.42
Compound (SMILES): O=S(=O)(N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1)C(F)(F)F
InChIKey: RTOXSJOYXMFDNR-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.51, ALogP 4.08, HBA 4, HBD 1, PSA 69.3, QED 0.6
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: KVWMHJWVMWYMFJ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.64, ALogP 4.76, HBA 4, HBD 1, PSA 69.3, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(O)cc1
InChIKey: UAHGNXFYLAJDIN-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 224.26, ALogP 3.29, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): COc1ccc(Nc2cc3c(cc2Nc2ccc(OC)cc2)C(=O)NC3=O)cc1
InChIKey: SNNZHOLVTLIFSO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-dependent autophosphorylation of PDGF-R in mouse BALB/c3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.41, ALogP 4.07, HBA 6, HBD 3, PSA 88.69, QED 0.55
Compound (SMILES): CC(=O)N(c1ccccc1)c1cc2c(cc1Nc1ccccc1)C(=O)NC2=O
InChIKey: HLLXEUNKQFCLRG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-dependent autophosphorylation of PDGF-R in mouse BALB/c3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.4, ALogP 4, HBA 4, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): O=C1c2cc(Nc3ccccc3)c(Nc3ccccc3)cc2C(=O)N1c1ccccc1
InChIKey: LRCXLVSLCVACQP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-dependent autophosphorylation of PDGF-R in mouse BALB/c3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.46, ALogP 5.97, HBA 4, HBD 2, PSA 61.44, QED 0.4
Compound (SMILES): O=C1NC(=O)c2cc(Nc3ccc(-c4ccccc4)cc3)c(Nc3ccc(-c4ccccc4)cc3)cc21
InChIKey: AVGVNDBIYKJMCJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-dependent autophosphorylation of PDGF-R in mouse BALB/c3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.56, ALogP 7.39, HBA 4, HBD 3, PSA 70.23, QED 0.22
Compound (SMILES): N#Cc1cccc(C(=O)C(Nc2ccc(Cl)cc2)NC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
InChIKey: BLCSSYPEKDJKEN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 524.84, ALogP 6.37, HBA 6, HBD 2, PSA 82.74, QED 0.2
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1CCc1ccccc1
InChIKey: ATCZOHKTHRESBW-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 555.53, ALogP 6.24, HBA 4, HBD 1, PSA 69.3, QED 0.29
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1CCc1ccccc1
InChIKey: WWSSVYKRGKBYSL-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 542.75, ALogP 6.23, HBA 4, HBD 1, PSA 69.3, QED 0.3
Compound (SMILES): Cc1c(CCC(=O)O)s/c(=N\C(=O)c2ccc(C(=N)N)cc2)n1C
InChIKey: KMVGGEMBEYLCFD-MNDPQUGUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP (2 uM) induced platelet aggregation of human platelet rich plasma
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 346.41, ALogP 1.44, HBA 5, HBD 3, PSA 121.53, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: YQGNXQWPWJAAKQ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05631
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 528.72, ALogP 5.92, HBA 4, HBD 1, PSA 69.3, QED 0.32
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human cytochrome P450 2D6
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): 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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human cytochrome P450 2D6
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): O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCCCN1
InChIKey: SDVDEFWBLCBKCC-SQJMNOBHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 533.07, ALogP 2.69, HBA 5, HBD 3, PSA 116.84, QED 0.51
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human cytochrome P450 2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 560.57, ALogP 5.63, HBA 4, HBD 2, PSA 78.87, QED 0.31
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 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro activation of mouse recombinant Melanocortin-4 receptor.
Measurement: EC50 = 21.1 nM (pChEMBL 7.679999828338623)
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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro activation of mouse recombinant Melanocortin-5 receptor.
Measurement: EC50 = 381 nM (pChEMBL 6.420000076293945)
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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro activation of mouse recombinant Melanocortin-5 receptor.
Measurement: EC50 = 40.5 nM (pChEMBL 7.389999866485596)
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), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 273.38, ALogP 3.95, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]-ET-1 from human ETB receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human cytochrome P450 2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 422.54, ALogP 4.24, HBA 4, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: BSYLKYWBLKSLBJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor alpha measured in PPAR-GAL4 chimeric COS-1 cell
Measurement: EC50 = 180 nM (pChEMBL 6.75)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotein 13
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 312.35, ALogP 0.26, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CC(C)(C)NCC(=O)N1CCC[C@H]1C#N
InChIKey: DAQJYQUHXSBGJM-VIFPVBQESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor alpha measured in PPAR-GAL4 chimeric COS-1 cell
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotein 13
Measurement: IC50 = 99 nM (pChEMBL 7)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotein 13
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn protein kinase
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor alpha measured in PPAR-GAL4 chimeric COS-1 cell
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor alpha measured in PPAR-GAL4 chimeric COS-1 cell
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor alpha measured in PPAR-GAL4 chimeric COS-1 cell
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor alpha measured in PPAR-GAL4 chimeric COS-1 cell
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
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; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
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: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 293.37, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): COc1ccc2oc(Cc3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: URBHHEGXYAFBNW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human Melatonin receptor type 1B evaluated on [35S]GTP-gamma-S, binding in Chinese hamster ovarian (CHO) cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.39, ALogP 3.71, HBA 3, HBD 1, PSA 51.47, QED 0.75
Compound (SMILES): COc1ccc2occ(CCNC(C)=O)c2c1
InChIKey: BTVRPXLAXZPZPV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 233.27, ALogP 2.12, HBA 3, HBD 1, PSA 51.47, QED 0.88
Compound (SMILES): CC(=O)NCCc1c(Cc2ccccc2)oc2ccccc12
InChIKey: YGLYCYBVCMJPOP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human Melatonin receptor type 1B evaluated on [35S]GTP-gamma-S, binding in Chinese hamster ovarian (CHO) cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.7, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)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: MFTYXDJIYBBSIZ-GASGPIRDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro activation of mouse recombinant Melanocortin-5 receptor.
Measurement: EC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 695.83, ALogP 0.69, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]cn1)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: DFCJPPDAOZROBS-QUAHOIDUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro activation of mouse recombinant Melanocortin-5 receptor.
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NP(=O)(O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O
InChIKey: HFEXLDAKJKRVGR-CUUNVARJSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in intact cells.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 487.38, ALogP -0.18, HBA 9, HBD 4, PSA 169.18, QED 0.27
Compound (SMILES): C=CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: XEXUKNQDDPKEIF-OAHLLOKOSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 293.37, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CCCc1cc(Oc2ccc(C3CCCC3)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: XFDVNAHBJNVLAA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor alpha measured in PPAR-GAL4 chimeric COS-1 cell
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 545.7, ALogP 7.96, HBA 6, HBD 1, PSA 73.86, QED 0.23
Compound (SMILES): CCCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: BTGAJCKRXPNBFI-HNNXBMFYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): NC1CCN(C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1
InChIKey: LGVOTNOMAMGKRU-XHRNTERESA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Selectivity against human gastricsin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 701.91, ALogP 2.84, HBA 8, HBD 6, PSA 186.56, QED 0.12
Compound (SMILES): Cc1c2ccccc2c(C)c2c1ccc1ccccc12
InChIKey: ARSRBNBHOADGJU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 256.35, ALogP 5.76, HBA 0, HBD 0, PSA 0, QED 0.28
Compound (SMILES): CC(=O)NC[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: HNJTWNHVYYHHQE-SDHOMARFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity was measured against HRV-16 3C protease
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 524.62, ALogP 1.87, HBA 6, HBD 4, PSA 142.7, 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)C1c2ccccc2CCc2ccccc21)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: YCMKLWNLPQHUNK-AUFHHPMTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of ET-1 stimulated arachidonic acid release in CHO cells expressing rat ET- B receptors
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1102.34
Compound (SMILES): C=CCC(=O)NCCc1c(Cc2cccc(OC)c2)oc2ccc(OC)cc12
InChIKey: VBBQAIUYGLLDDE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human Melatonin receptor type 1B evaluated on [35S]GTP-gamma-S, binding in Chinese hamster ovarian (CHO) cells
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 379.46, ALogP 4.28, HBA 4, HBD 1, PSA 60.7, QED 0.56
Compound (SMILES): Clc1ccc(OC[C@H]2CCN2)cn1
InChIKey: MKTAGSRKQIGEBH-SSDOTTSWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Compound was evaluated for functional activation from channel currents at human Nicotinic acetylcholine receptor alpha-7 expressed in oocytes.
Measurement: EC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 198.65, ALogP 1.48, HBA 3, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)(C)C)cc1
InChIKey: GHKVZKUXCOXDAW-AWEZNQCLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotein 13
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 354.43, ALogP 1.29, HBA 5, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N1C(=O)[C@@H](CCCCN)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)NC(=O)[C@@H]1CC(=O)O
InChIKey: ULUABNVCTYCFOE-UHDHNNMDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro activation of mouse recombinant Melanocortin-5 receptor.
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1025.18
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NCC(=O)NO)cc1
InChIKey: XRLMAIWPTHLVKY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 298.32, ALogP -0.13, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1ccncc1)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: JXXVTKYSEJEATG-XHPANXIASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro activation of mouse recombinant Melanocortin-5 receptor.
Measurement: EC50 = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N1Cc2ccccc2C[C@@H]1C(=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: YVMNAKQQXPYPRY-UYEZAFAQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro activation of mouse recombinant Melanocortin-5 receptor.
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 707.84, ALogP 0.92, HBA 6, HBD 7, PSA 230.89, QED 0.05
Compound (SMILES): COc1ccc2oc(Cc3ccccc3OC)c(CCNC(C)=O)c2c1
InChIKey: UUCZUAXLGXFIDX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human Melatonin receptor type 1B evaluated on [35S]GTP-gamma-S, binding in Chinese hamster ovarian (CHO) cells
Measurement: EC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 353.42, ALogP 3.72, HBA 4, HBD 1, PSA 60.7, QED 0.7
Compound (SMILES): COc1ccc(Cc2oc3ccc(OC)cc3c2CCNC(C)=O)cc1
InChIKey: OYSSILXTMOYKFA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human Melatonin receptor type 1B evaluated on [35S]GTP-gamma-S, binding in Chinese hamster ovarian (CHO) cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 3.72, HBA 4, HBD 1, PSA 60.7, QED 0.7
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: LAGAITXTFHYXGS-CQSZACIVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotein 13
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 340.4, ALogP 0.9, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(C(=O)NO)C(C)(C)SCc2cccnc2)cc1
InChIKey: AYPPVQRNMZPQMU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotein 13
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.58, ALogP 2.35, HBA 7, HBD 3, PSA 117.62, QED 0.28
Compound (SMILES): Cc1cc(C)c(=O)n(C(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)OCO3)n1
InChIKey: JBVQBIGPUYFMOR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to endothelin B receptor of porcine kidney membranes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 497.57, ALogP 2.98, HBA 8, HBD 1, PSA 116.59, QED 0.58
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=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: NSISWBCOSAKMBT-BPXGVECKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro activation of mouse recombinant Melanocortin-5 receptor.
Measurement: EC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 645.77, ALogP -0.04, HBA 6, HBD 7, PSA 230.89, QED 0.07
Compound (SMILES): CCCc1cc(Oc2ccc(F)c(C)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: TVEAXARFLUXLEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor alpha measured in PPAR-GAL4 chimeric COS-1 cell
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 509.6, ALogP 6.75, HBA 6, HBD 1, PSA 73.86, QED 0.29
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)c(Cl)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: SXOUCNMFIUAZNE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor alpha measured in PPAR-GAL4 chimeric COS-1 cell
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 546.47, ALogP 7.61, HBA 6, HBD 1, PSA 73.86, QED 0.25
Compound (SMILES): COc1ccc2oc(Cc3cccc(C(F)(F)F)c3)c(CCNC(C)=O)c2c1
InChIKey: QZNYRKGPXRZKKE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human Melatonin receptor type 1B evaluated on [35S]GTP-gamma-S, binding in Chinese hamster ovarian (CHO) cells
Measurement: EC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 391.39, ALogP 4.73, HBA 3, HBD 1, PSA 51.47, QED 0.66
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)c(C)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: RHXBMPROSWDTQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor alpha measured in PPAR-GAL4 chimeric COS-1 cell
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 526.05, ALogP 7.27, HBA 6, HBD 1, PSA 73.86, QED 0.27
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)c2ccc(OCCNC)cc2)cc1
InChIKey: BTZMVJPRQAIPRP-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotein 13
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 447.51, ALogP 1.21, HBA 7, HBD 4, PSA 125.99, QED 0.18
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)C(C(=O)NO)C(C)(C)SCc2cccnc2)cc1
InChIKey: JBVXKMHBLNDBBV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotein 13
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.61, ALogP 2.69, HBA 7, HBD 2, PSA 108.83, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)O)cc1
InChIKey: VMOSDDURWLNMNG-JLOHTSLTSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotein 13
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 342.37, ALogP -0.38, HBA 6, HBD 4, PSA 124.96, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: AOGWJSJATLXUOJ-OAHLLOKOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotein 13
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 354.43, ALogP 1.24, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)C(CSCc2cccnc2)C(=O)NO)cc1
InChIKey: TXTZEVLHPGQYAR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotein 13
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.55, ALogP 1.91, HBA 7, HBD 2, PSA 108.83, QED 0.32
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(C)(C)C(=O)NO)cc1
InChIKey: LRYRCUJGWNCKPO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotein 13
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 326.37, ALogP 0.65, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)[C@H](C)C(=O)NO)cc1
InChIKey: RMUMGJZUGCOZOV-LLVKDONJSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotein 13
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 326.37, ALogP 0.6, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: XJPYUNRZUKADMX-FKPOJLNCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP levels in CHO cell membranes expressing the human NOP receptor (CHOhNOP)
Measurement: EC50 = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1794.1
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor was evaluated using [3H]-5-CT as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: ZNLPWBJCSSSCCR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transcriptional activation in COS cells expressing human peroxisome proliferator activated receptor alpha PPAR-GAL4 chimera
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 477.58, ALogP 6.3, HBA 6, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): CN(C)CCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: NKLZWGMWROXIDH-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 328.44, ALogP 2.98, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: BGRKMKHJBDYTGS-LRVMPXQBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor Xa
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): CN1CC(=O)N(C)c2ncn(Cc3ccccc3)c2C1=O
InChIKey: STFRRLZKHLYUIY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.32, ALogP 0.98, HBA 4, HBD 0, PSA 58.44, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)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: MFTYXDJIYBBSIZ-RTNMLALUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro activation of mouse recombinant Melanocortin-5 receptor.
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 695.83, ALogP 0.69, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CN(C)CCc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIKey: GIHFRARKMBMXPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 328.44, ALogP 2.98, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): Cc1ccc2c(Oc3ccccc3)cc(-c3ccccc3)nc2n1
InChIKey: NGZKBFPWUDPEFK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Ability to displace the specific binding of [3H](R)-PIA to adenosine A3 receptor from rat testis membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 5.4, HBA 3, HBD 0, PSA 35.01, QED 0.51
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZHKMSRDIVOXQKP-YILJZHMHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as reduction in N/OFQ(1-13)-NH2-induced induction of beta-arrestin2 activation pre-incubated for 15 mins before stimulation with N/OFQ(1-13)-NH2 for 15 mins by BRET assay
Measurement: Kd = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 1367.63
Compound (SMILES): Clc1ccc(C2CC3CCCC2N3)cn1
InChIKey: GDSORCYTZJIZHU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human recombinant alpha-3-beta-4 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 0.925 nM (pChEMBL 9.029999732971191)
Descriptors: MW 222.72, ALogP 2.73, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): CNS(=O)(=O)c1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: DYMDQHOPDGWGOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 281.38, ALogP 1.18, HBA 3, HBD 2, PSA 65.2, QED 0.86
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)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: KUGJWPLOGLBSEC-SKXFTCKDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro activation of mouse recombinant Melanocortin-5 receptor.
Measurement: EC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 745.89, ALogP 1.85, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccccc12)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: YSBBQLMGIDMSEJ-PSWJWLENSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro activation of mouse recombinant Melanocortin-5 receptor.
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 734.86, ALogP 1.18, HBA 6, HBD 9, PSA 255.47, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)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: YSBBQLMGIDMSEJ-HVRNLMOBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro activation of mouse recombinant Melanocortin-5 receptor.
Measurement: EC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 734.86, ALogP 1.18, HBA 6, HBD 9, PSA 255.47, 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](NS(C)(=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: XSVMSRFRFMDPSQ-MVMSJIHBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of ET-1 stimulated arachidonic acid release in CHO cells expressing recombinant rat ET- B receptors
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 960.16, ALogP 3.58, HBA 9, HBD 9, PSA 282.06, QED 0.04
Compound (SMILES): COc1ccc(CCN2CCC(C(=O)c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIKey: DIPBPGRFGZKMEF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 5.28 nM (pChEMBL 8.279999732971191)
Descriptors: MW 471.58, ALogP 5.37, HBA 5, HBD 0, PSA 47.36, QED 0.32
Compound (SMILES): CC(=O)N1Cc2ccccc2C[C@H]1C(=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: YVMNAKQQXPYPRY-SSNHPIBPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro activation of mouse recombinant Melanocortin-5 receptor.
Measurement: EC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 707.84, ALogP 0.92, HBA 6, HBD 7, PSA 230.89, QED 0.05
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)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: KUGJWPLOGLBSEC-CLLHQPRTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro activation of mouse recombinant Melanocortin-5 receptor.
Measurement: EC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 745.89, ALogP 1.85, HBA 6, HBD 8, PSA 239.68, QED 0.04