lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCN(C(=O)OCC)C2
InChIKey: VGPWTFYBPQKGKW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: In vitro binding affinity against human Adenosine A3 receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 416.5, ALogP 3.62, HBA 6, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): C(#Cc1ccc2[nH]nnc2c1)CCN1CCC(Cc2ccccc2)CC1
InChIKey: JHFZNZCHZVYZRR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2A NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.46, ALogP 3.65, HBA 3, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): COc1cc(CO)c(OCc2ccccc2)cc1Cc1cc(OC)c(Cc2cc(OC)c(Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(O)ccc5OCC(=O)O)cc4OCc4ccccc4)cc3OCC(=O)O)cc2OCc2ccccc2)cc1OCC(=O)O
InChIKey: PLRUYADVNZHFAE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1265.37
Compound (SMILES): O=C1Cc2cc(C#CCCN3CCC(Cc4ccccc4)CC3)ccc2N1
InChIKey: CZEXVXQIAFWROO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2A NMDA expressed in Xenopus oocytes
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 358.49, ALogP 3.88, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cn1c(Nc2c(Cl)cccc2Cl)nc2c3c(ccc21)C(C)(C)C(=O)NC3=O
InChIKey: VSVVHWVLLUAAQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.27, ALogP 4.17, HBA 5, HBD 2, PSA 76.02, QED 0.63
Compound (SMILES): COCCOCC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: QFRXIKQLGYNTBV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 479.33, ALogP 4.22, HBA 6, HBD 2, PSA 96.27, QED 0.39
Compound (SMILES): CCCN(CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1)CCC
InChIKey: NYRBHASTRFCNHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 504.43, ALogP 5.68, HBA 5, HBD 2, PSA 81.05, QED 0.39
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: RJKVTCBRUQDHFV-NTISSMGPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 372.4, ALogP 2.96, HBA 4, HBD 4, PSA 121.88, QED 0.33
Compound (SMILES): CCCCn1c(=O)c2c(nc(/C=C/C(=O)OC)n2C)n(CCCC)c1=O
InChIKey: UTKYGZDVPDWGQD-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane
Measurement: Ki = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.43, ALogP 1.68, HBA 8, HBD 0, PSA 88.12, QED 0.53
Compound (SMILES): CC(SC(=O)c1cccs1)C(=O)NC1CCSC1
InChIKey: ORBIFTIJRYHNSS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against Elastase.
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 301.46, ALogP 2.63, HBA 5, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=C(OCc1cc2c(cc1[N+](=O)[O-])OCO2)N1CC=C(n2c(O)nc3ccccc32)CC1
InChIKey: JVQWLEXGZBOTFC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.4, ALogP 3.26, HBA 9, HBD 1, PSA 129.19, QED 0.49
Compound (SMILES): CCOc1ccc([C@H](CC(=O)O)NC(=O)CN2CC[C@H](CCc3ccc4c(n3)NCCC4)C2=O)cc1F
InChIKey: FJUFYEBFJYPEFS-AVRDEDQJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 512.58, ALogP 3.09, HBA 6, HBD 3, PSA 120.86, QED 0.42
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1Cc1cccc(Cl)c1
InChIKey: IURYLAQQIAPHTE-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 504.37, ALogP 5.24, HBA 5, HBD 2, PSA 104.14, QED 0.5
Compound (SMILES): CCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1
InChIKey: BVDSDSFBMWNKAQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: In vitro binding affinity against human Adenosine A3 receptor
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 467.36, ALogP 4.94, HBA 4, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1Cc1cccc([N+](=O)[O-])c1
InChIKey: XJFRTXMMZKGJKN-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 514.92, ALogP 4.5, HBA 7, HBD 2, PSA 147.28, QED 0.29
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2ncsc2c1
InChIKey: VVILZPGXJJNTRY-UWJYYQICSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 507.62, ALogP 3.16, HBA 7, HBD 3, PSA 124.52, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1=O
InChIKey: OBXMLFFPNXDMON-CPRJBALCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 593.7, ALogP 4.27, HBA 7, HBD 2, PSA 131.11, QED 0.34
Compound (SMILES): CCC1(CC)C(=O)NC(=O)c2c1ccc1[nH]c(Nc3c(Cl)cccc3Cl)nc21
InChIKey: IOZUIJXKIZUCJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 417.3, ALogP 4.94, HBA 4, HBD 3, PSA 86.88, QED 0.53
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](Sc1cccs1)[C@H](O)[C@@H](O)[C@@H](Sc1cccs1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: LGQICAULOIAVMN-IUVRRTPNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease expressed in Escherichia coli
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 630.88, ALogP 1.93, HBA 10, HBD 6, PSA 156.86, QED 0.16
Compound (SMILES): COC(=O)[C@]1(Cc2ccccc2)C[C@@H]2[C@@H](NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: XGDVWXRVEMQJJH-ZJXZHUIYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to Cholecystokinin type A receptor of rat pancreas
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 588.71, ALogP 3.89, HBA 6, HBD 3, PSA 129.83, QED 0.27
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)C[C@@H]2[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: XGDVWXRVEMQJJH-IULAASEQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to Cholecystokinin type A receptor of rat pancreas
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 588.71, ALogP 3.89, HBA 6, HBD 3, PSA 129.83, QED 0.27
Compound (SMILES): COCOCC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: KBBWAZYDYIKZBH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of epidermal growth factor receptor (EGFR)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 465.31, ALogP 4.17, HBA 6, HBD 2, PSA 96.27, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: IPCLAJZIJOPLJV-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 632.35, ALogP 9.3, HBA 4, HBD 2, PSA 84.5, QED 0.19
Compound (SMILES): N=C(N)c1ccc(-c2csc(NC3CCN(C(C(=O)O)c4ccccc4Cl)CC3)n2)cc1
InChIKey: LKSWAZHDIUUOKT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 470, ALogP 4.45, HBA 6, HBD 4, PSA 115.33, QED 0.3
Compound (SMILES): CN(C)c1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: INMWFCCMIFVEPO-SANMLTNESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory concentration against radioligand [125I]CCK-8 binding to gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 512.61, ALogP 4.09, HBA 6, HBD 2, PSA 107, QED 0.52
Compound (SMILES): CC(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: SEPMSBSPXGWXQU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 336.48, ALogP 5.89, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: YDZYKNJZCVIKPP-VWLOTQADSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory concentration against radioligand [125I]CCK-8 binding to gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 498.59, ALogP 4.07, HBA 6, HBD 3, PSA 115.79, QED 0.47
Compound (SMILES): CN1CCN(C2=Nc3ccccc3C(CC(=O)NCc3ccccc3)N2c2ccccc2)CC1
InChIKey: MVQDDDPVGORFBZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Concentration of the compounds required for inhibition of HEK293 cells (alpha1G T-type)
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.59, ALogP 4.19, HBA 5, HBD 1, PSA 51.18, QED 0.63
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)OCC2
InChIKey: HTJMDVDUBVVYKB-UGKGYDQZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 492.58, ALogP 2.49, HBA 6, HBD 3, PSA 120.86, QED 0.49
Compound (SMILES): COc1ccc(CN2C(C)=C(C(=O)OC(C)C)C(c3ccccc3Cl)C(C(=O)O)=C2C(=O)O)cc1OC
InChIKey: VQAWZPKKNZUGCQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 529.97, ALogP 4.61, HBA 7, HBD 2, PSA 122.6, QED 0.45
Compound (SMILES): C[C@H](NC(=O)[C@@H](CSC(=O)O)Cc1ccc2c(c1)OCO2)C(=O)OCc1ccccc1
InChIKey: PMAMHXNBDDBSRQ-WMLDXEAASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin I converting enzyme (ACE)
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 445.49, ALogP 3.23, HBA 7, HBD 2, PSA 111.16, QED 0.57
Compound (SMILES): COc1ccc(CN2CCN(C(=O)CCn3cc(C)c4ccccc43)CC2)cc1OCc1ccccc1
InChIKey: RXWYCJKVGBGHNC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 497.64, ALogP 5.27, HBA 5, HBD 0, PSA 46.94, QED 0.32
Compound (SMILES): O=C1NCCc2ccc3[nH]c(Nc4c(Cl)cccc4Cl)nc3c21
InChIKey: AORXNTWGMWPIJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 347.21, ALogP 3.9, HBA 3, HBD 3, PSA 69.81, QED 0.66
Compound (SMILES): COc1ccc([C@H](CC(=O)O)NC(=O)CN2CC[C@H](CCc3ccc4c(n3)NCCC4)C2=O)cc1F
InChIKey: KBRCQTXEFPMTDE-UWJYYQICSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 498.56, ALogP 2.7, HBA 6, HBD 3, PSA 120.86, QED 0.46
Compound (SMILES): C/C(=C\Cc1c(C)c(C)c(C)c(Br)c1N)CCC(=O)O
InChIKey: FOUGQMKTDTVDNG-WEVVVXLNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 340.26, ALogP 4.31, HBA 2, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Cl)c1cc(Cl)cc(Br)c1O
InChIKey: UICKPIYIRFGAGL-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 537.62, ALogP 8.31, HBA 3, HBD 2, PSA 58.56, QED 0.28
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
InChIKey: RVEPOYQRHGOYMW-ZSOIEALJSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 408.91, ALogP 4.89, HBA 6, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): COC(=O)CC(C(=O)O)N1CCC(Nc2nc(-c3ccc(C(=N)N)cc3)cs2)CC1
InChIKey: OZAJBBZJZBUQOI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 431.52, ALogP 1.99, HBA 8, HBD 4, PSA 141.63, QED 0.28
Compound (SMILES): O=C(NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21)OCc1ccccc1
InChIKey: ROQJMYLEOSBAKX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 449.53, ALogP 5.03, HBA 5, HBD 2, PSA 84.86, QED 0.49
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: CJHQIMWHRHFDEV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.45, ALogP 5.32, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: OIKITZBTDSAJQH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L, lysosomal cysteine protease
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 430.5, ALogP 3.45, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)C
InChIKey: BYEWWQZDUPJZHX-ZWDYZTTJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 689.85, ALogP 4.43, HBA 8, HBD 5, PSA 158.33, QED 0.15
Compound (SMILES): CCOC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIKey: TYMKNDASUSQXAT-YRCZKMHPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 690.84, ALogP 3.82, HBA 9, HBD 5, PSA 171.22, QED 0.13
Compound (SMILES): CC1(C)C(=O)NC(=O)c2c1ccc1[nH]c(Nc3c(Cl)cc(Cl)cc3Cl)nc21
InChIKey: MGIBNDKYQIVEBW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 423.69, ALogP 4.81, HBA 4, HBD 3, PSA 86.88, QED 0.52
Compound (SMILES): CCc1cccc(CC)c1Nc1nc2c3c(ccc2[nH]1)C(C)(C)C(=O)NC3=O
InChIKey: APIWFJGMTYDZBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 376.46, ALogP 3.98, HBA 4, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): COc1ccc(SCCC(=O)N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)cc1
InChIKey: YPOCUGJOZSQYQF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 497.06, ALogP 5.97, HBA 5, HBD 0, PSA 42.01, QED 0.34
Compound (SMILES): CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O
InChIKey: UNFWWIHTNXNPBV-WXKVUWSESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.35, ALogP -2.93, HBA 9, HBD 5, PSA 129.51, QED 0.36
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1Cc1cc(Cl)cc(Cl)c1
InChIKey: CPPZJRWRBVDTJY-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 538.81, ALogP 5.9, HBA 5, HBD 2, PSA 104.14, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: UMBJTLJXSIMARG-XAIYOYNRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 2007.34
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: WAMRSHIYRYUHPH-ONAMLAFQSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 1991.34
Compound (SMILES): CCCCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1O
InChIKey: HLIMDQKMLIPYJE-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity of first diastereomer (D1) against human glucagon receptor was determined
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 373.51, ALogP 6.24, HBA 3, HBD 2, PSA 53.35, QED 0.6
Compound (SMILES): O=C(N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: FNEUKBQFZSGMQF-UEXGIBASSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity of Cbz-Phe-Arg-AMC against Cathepsin B cysteine protease
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 475.5, ALogP 0.74, HBA 6, HBD 2, PSA 121.88, QED 0.57
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCCS(=O)(=O)[C@H]12)OCc1ccccc1
InChIKey: VNPYOKYKSQYFRB-NNMXDRDESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity of Cbz-Phe-Arg-AMC against Cathepsin B cysteine protease
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.54, ALogP 1, HBA 6, HBD 2, PSA 121.88, QED 0.58
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(/C(S)=N/c4ccc(Cl)cc4)CC3)cc12
InChIKey: HAHVYCSKDRVVKQ-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 465.07, ALogP 6.16, HBA 2, HBD 2, PSA 34.63, QED 0.28
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(/C(S)=N/C45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)CC3)cc12
InChIKey: OOMJLEPTKROOJB-RNOFISPHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 488.75, ALogP 6.15, HBA 2, HBD 2, PSA 34.63, QED 0.31
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](CCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: GHXMNIYXDTYJRJ-RTJSNJMCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease (Escherichia coli)
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 610.8, ALogP 1.98, HBA 6, HBD 6, PSA 156.86, QED 0.16
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(C(=O)Nc4cccc5ccccc45)CC3)cc12
InChIKey: HIXRTRZELGSDME-RUZDIDTESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 464.61, ALogP 6.28, HBA 2, HBD 2, PSA 51.37, QED 0.37
Compound (SMILES): O=C(N[C@@H](Cc1cccs1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: YAGNDONYTVCOFN-FCEWJHQRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity of Cbz-Phe-Arg-AMC against Cathepsin B cysteine protease
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 463.54, ALogP 0.67, HBA 7, HBD 2, PSA 121.88, QED 0.58
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1Cc1cc(Cl)ccc1Cl
InChIKey: ICLXREKUBFYGQA-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 538.81, ALogP 5.9, HBA 5, HBD 2, PSA 104.14, QED 0.42
Compound (SMILES): O=C(CCCc1ccccc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: VGBOISIRCIDEGP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 476.61, ALogP 6.04, HBA 2, HBD 0, PSA 23.55, QED 0.36
Compound (SMILES): CC1=NC(C(=O)O)=C(C(=O)O)C(c2ccccc2Cl)/C1=C(\O)OC(C)C
InChIKey: NZFJHCGEXPZMDD-LDADJPATSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 379.8, ALogP 3.52, HBA 5, HBD 3, PSA 116.42, QED 0.67
Compound (SMILES): CCOc1ccc(CCNC(=O)N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: NFBNIRNKYJTDIE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 4545 nM (pChEMBL 5.340000152587891)
Descriptors: MW 521.65, ALogP 5.85, HBA 3, HBD 1, PSA 44.81, QED 0.34
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(C(=O)Nc4ccc(Cl)cc4)CC3)cc12
InChIKey: UCQRQIRYLSULHB-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 449, ALogP 5.78, HBA 2, HBD 2, PSA 51.37, QED 0.53
Compound (SMILES): O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: XJEBMYGPXQJVFF-FBLLAGFSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity of Cbz-Phe-Arg-AMC against Cathepsin B cysteine protease
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 507.57, ALogP 1.76, HBA 6, HBD 2, PSA 121.88, QED 0.47
Compound (SMILES): O=C([O-])c1ccc2c(c1)/C(=C\Cn1cnc3ccccc31)c1ccccc1CO2.[Na+]
InChIKey: KQYYLONISKVYFH-XHFAFUTOSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.42, ALogP 4.76, HBA 4, HBD 1, PSA 64.35, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/CNS(=O)(=O)c1ccccc1)c1ccccc1CO2
InChIKey: XXNXGVCKVOHGSX-UDWIEESQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 421.47, ALogP 3.69, HBA 4, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCSCCN1CCOCC1
InChIKey: ZOWJNERWGXNKNK-YKSBVNFPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Evaluated for inhibitory activity against Human fibroblast collagenase (HFC)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 547.72, ALogP 1.93, HBA 7, HBD 5, PSA 135.79, QED 0.13
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(CN(C)C)cc1
InChIKey: HJJLCNFQOOPRBA-GJZUVCINSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Evaluated for inhibitory activity against Human fibroblast collagenase (HFC)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 521.66, ALogP 3.13, HBA 5, HBD 5, PSA 126.56, QED 0.17
Compound (SMILES): O=C(O)c1ccc(C=C2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: LXLNUFVWCZUJOZ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Inhibition of Steroid 5-alpha-reductase type I from rat ventral prostate (RVP)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 411.5, ALogP 5.22, HBA 2, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): Sc1nc2cc(C#CCCN3CCC(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: PSRNSFYHNRYOGG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2A NMDA expressed in Xenopus oocytes
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 375.54, ALogP 4.55, HBA 3, HBD 2, PSA 31.92, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](CN[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: KTROPEJHIOUPMA-MLVIUDRXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 5.03 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1917.26
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCSc1ccccc1
InChIKey: RSJPWXZHCGPBDY-DVECYGJZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Evaluated for inhibitory activity against Human fibroblast collagenase (HFC)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 510.66, ALogP 3.66, HBA 5, HBD 5, PSA 123.32, QED 0.1
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1Cc1ccc(Cl)cc1Cl
InChIKey: NDCUKUXRBNKEMK-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 538.81, ALogP 5.9, HBA 5, HBD 2, PSA 104.14, QED 0.42
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)C
InChIKey: VJVDUCVRWNDZEP-RTNMLALUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 690.84, ALogP 3.82, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): CCOc1ccc(CCOC(=O)N2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: FOQLLAFYKYEUAL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 396.53, ALogP 4.01, HBA 4, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCOCC3)c1Cl)C2=O
InChIKey: AGROLWZEYXFDEB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 587.48, ALogP 3.8, HBA 9, HBD 0, PSA 111.68, QED 0.4
Compound (SMILES): CC1(C)C(=O)NC(=O)c2c1ccc1[nH]c(Cc3c(Cl)cccc3Cl)nc21
InChIKey: BSNUXTKZOYCUGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 388.25, ALogP 4.01, HBA 3, HBD 2, PSA 74.85, QED 0.65
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(S(=O)(=O)c4cccc5ccccc45)CC3)cc12
InChIKey: LBASIIMCRJBNAL-RUZDIDTESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 485.65, ALogP 5.44, HBA 3, HBD 1, PSA 56.41, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: VTCHWWWSQIHVEE-HFSMTEEUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Tested for the affinity for intestinal PYY from rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 2004.29
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(C)C)[C@@H](C)O
InChIKey: RYHURLNEWKKWJS-XFIHNCQJSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Tested for the affinity for intestinal PYY from rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1968.3
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: PUORWBBQUJEOTQ-OZJXVDPHSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 2015.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C1CCNCC1)C1CCN(C(=N)N)CC1)C(C)(C)C)C(=O)O
InChIKey: KGGPFRCJJJNTMQ-DLUVNVMUSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1455.68
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc(-c3ccccc3)c1-c1ccccc1)c1ccccc1CO2
InChIKey: VOJJGXFQXAWELG-WPWMEQJKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 484.56, ALogP 6.94, HBA 4, HBD 1, PSA 64.35, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCC(CN)CC1)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C1CCN(C(=N)N)CC1)C(C)(C)C)C(=O)O
InChIKey: PZJUWDHWQBVWKR-VSKRWVLPSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1497.76
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc(-c3ccccc3)c1)c1ccccc1CO2
InChIKey: RXBLYQBASIGYKD-WSDLNYQXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 408.46, ALogP 5.27, HBA 4, HBD 1, PSA 64.35, QED 0.5
Compound (SMILES): O=c1ncn2nc(Sc3cccc(F)c3)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: VFUFMZSHXMMPCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 418.28, ALogP 5.35, HBA 5, HBD 0, PSA 47.26, QED 0.45
Compound (SMILES): Cc1cccc(C)c1Nc1nc2c3c(ccc2[nH]1)C(C)(C)C(=O)NC3=O
InChIKey: IPSXGXZJTMZRIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 348.41, ALogP 3.47, HBA 4, HBD 3, PSA 86.88, QED 0.62
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE assessed as hydrolysis of hippuryl-histidyl-leucine to hippuric acid and histidyl-leucine after 30 mins
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O
InChIKey: CZRQXSDBMCMPNJ-ZUIPZQNBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1 nM (pChEMBL 9)
Descriptors: MW 405.5, ALogP 1.24, HBA 5, HBD 4, PSA 132.96, QED 0.38
Compound (SMILES): CC1(C)C(=O)NC(=O)c2c1ccc1[nH]c(Nc3c(Cl)c(Cl)cc(Cl)c3Cl)nc21
InChIKey: HYLPGFVCHCLZKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 458.13, ALogP 5.47, HBA 4, HBD 3, PSA 86.88, QED 0.35
Compound (SMILES): COC[C@@H]1CCCN1CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: CCUWFRBLNGOQSJ-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of epidermal growth factor receptor (EGFR)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 518.42, ALogP 4.67, HBA 6, HBD 2, PSA 90.28, QED 0.46
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1ccnc1)c1ccccc1CO2
InChIKey: JXRWSKFOTOHQDH-REZTVBANSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against TXA2 synthase in bovine platelet microsome
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 332.36, ALogP 3.61, HBA 4, HBD 1, PSA 64.35, QED 0.8
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ncccc31)c1ccccc1CO2
InChIKey: DUYKMRMSRGYNJF-GIJQJNRQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 383.41, ALogP 4.15, HBA 5, HBD 1, PSA 77.24, QED 0.57
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ccc(C(O)c4ccccc4)cc31)c1ccccc1CO2
InChIKey: KCZHYDZIFMFGDZ-AFUMVMLFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 488.54, ALogP 5.84, HBA 5, HBD 2, PSA 84.58, QED 0.32
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc(C(O)c4ccccc4)ccc31)c1ccccc1CO2
InChIKey: AEKGHOUHXTWVTG-AFUMVMLFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 488.54, ALogP 5.84, HBA 5, HBD 2, PSA 84.58, QED 0.32
Compound (SMILES): O=C(O)c1ccc(C=C2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c(F)c1
InChIKey: DINVFFMPQLSPJW-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Inhibition of Steroid 5-alpha-reductase type I from rat ventral prostate (RVP)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 429.49, ALogP 5.36, HBA 2, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): COc1cc(C(=O)O)ccc1C=C1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: IEVNDLOCFPZGGQ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Inhibition of Steroid 5-alpha-reductase type I from rat ventral prostate (RVP)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 441.53, ALogP 5.23, HBA 3, HBD 1, PSA 66.84, QED 0.57
Compound (SMILES): CC1(C)C(=O)NC(=O)c2c1ccc1[nH]c(Nc3ccc(Cl)cc3)nc21
InChIKey: HEXWBQZHTKQNAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 354.8, ALogP 3.51, HBA 4, HBD 3, PSA 86.88, QED 0.61
Compound (SMILES): CC1(C)C(=O)NC(=O)c2c1ccc1[nH]c(Nc3ccccc3Cl)nc21
InChIKey: NSMGHIXXPBZKPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 354.8, ALogP 3.51, HBA 4, HBD 3, PSA 86.88, QED 0.61
Compound (SMILES): O=C(CCc1ccc(F)cc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MUAYITOFLINYIL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 480.57, ALogP 5.79, HBA 2, HBD 0, PSA 23.55, QED 0.39
Compound (SMILES): CN(C(=O)CC1c2ccc(Cl)cc2NC(=O)C1[N+](=O)[O-])c1ccccc1
InChIKey: XKUQHVAHSNNUKB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards NMDA receptor to displace [3H]L-689,560 from rat cortical membranes
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 373.8, ALogP 3.07, HBA 4, HBD 1, PSA 92.55, QED 0.66
Compound (SMILES): COCC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: MXBVVVDUUIDCNR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 435.28, ALogP 4.2, HBA 5, HBD 2, PSA 87.04, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCc1ccccc1
InChIKey: GQNHFEIKUYMXAQ-DHZHZOJOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 7.83 nM (pChEMBL 8.109999656677246)
Descriptors: MW 267.33, ALogP 2.76, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): Cc1ccc(CC2CCN(CC#Cc3ccc4[nH]c(O)nc4c3)CC2)cc1
InChIKey: LHUVDZHUMLCYFE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2AB NMDA expressed in Xenopus oocytes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 359.47, ALogP 3.88, HBA 3, HBD 2, PSA 52.15, QED 0.7
Compound (SMILES): N=C(N)N1CCC([C@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nccs2)CC1
InChIKey: SVBUAEXAYRUCTC-HFMPRLQTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin(FIIa)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 565.7, ALogP 1.25, HBA 7, HBD 3, PSA 152.79, QED 0.25
Compound (SMILES): N=C(N)N1CCC([C@@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nccs2)CC1
InChIKey: SVBUAEXAYRUCTC-AWRGLXIESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin(FIIa)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 565.7, ALogP 1.25, HBA 7, HBD 3, PSA 152.79, QED 0.25
Compound (SMILES): COC1[C@@H](O)[C@@H](CO)N[C@H]1c1c[nH]c2c(O)ncnc12
InChIKey: FOIGEGIYOVXWGU-SGVDYLPASA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase; Initial rate.
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 280.28, ALogP -0.96, HBA 7, HBD 5, PSA 123.52, QED 0.49
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3c(O)cccc31)c1ccccc1CO2
InChIKey: SYAGVTABUOXRSY-VCHYOVAHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 398.42, ALogP 4.46, HBA 5, HBD 2, PSA 84.58, QED 0.53
Compound (SMILES): O=C(O)Cc1ccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)c(F)c1
InChIKey: GGLAKBDPRNBVMM-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Inhibition of Steroid 5-alpha-reductase type I from rat ventral prostate (RVP)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 455.61, ALogP 6.24, HBA 2, HBD 1, PSA 57.61, QED 0.55
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)c2ccccc21
InChIKey: LNHBBGWNSQZZEL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory concentration against radioligand [125I]CCK-8 binding to gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 513.55, ALogP 4.54, HBA 6, HBD 2, PSA 134.01, QED 0.37
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(N3CCCC3)c2)N=C(c2ccccn2)c2ccccc21
InChIKey: UZAPFTRPBPUHMT-NDEPHWFRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory concentration against radioligand [125I]CCK-8 binding to gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 538.65, ALogP 4.63, HBA 6, HBD 2, PSA 107, QED 0.48
Compound (SMILES): O=C(OCCc1ccc(F)cc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: NEUFWHZAVWYYSZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 4015 nM (pChEMBL 5.400000095367432)
Descriptors: MW 496.57, ALogP 6.01, HBA 3, HBD 0, PSA 32.78, QED 0.36