lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Nc3ccccc3)CC2)c1OC
InChIKey: QNWMNUWCEMOSLZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.61, ALogP 3.43, HBA 8, HBD 1, PSA 105.25, QED 0.48
Compound (SMILES): COc1cc(NC(=O)/C=C/CN2CCOCC2)cc2c(Nc3cccc(Br)c3)c(C#N)cnc12
InChIKey: QROTXBMVKQDLPG-ZZXKWVIFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 23590 nM (pChEMBL 4.630000114440918)
Descriptors: MW 522.4, ALogP 4.45, HBA 7, HBD 2, PSA 99.51, QED 0.44
Compound (SMILES): CCCCn1c(=O)c2nc(CCC(=O)O)[nH]c2n(CCCC)c1=O
InChIKey: BLBRCZMSXDKMIY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane
Measurement: Ki = 71700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 336.39, ALogP 1.5, HBA 6, HBD 2, PSA 109.98, QED 0.72
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1Cc1ccccc1Cl
InChIKey: OGNVEEJECPQOFF-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 504.37, ALogP 5.24, HBA 5, HBD 2, PSA 104.14, QED 0.5
Compound (SMILES): CCN1C(C)=C(C(=O)NCC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C1C(=O)O
InChIKey: JQMMQAASZINFJQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 8.28 nM (pChEMBL 8.079999923706055)
Descriptors: MW 420.89, ALogP 3.23, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): N#Cc1ccc(CCOC(=O)N2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: UQMFUNLNAONENR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine receptor D4.4
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 377.49, ALogP 3.49, HBA 4, HBD 0, PSA 56.57, QED 0.74
Compound (SMILES): CCN1C(C)=C(C(=O)NCc2ccccc2)C(c2ccccc2Cl)C(C(=O)O)=C1C(=O)O
InChIKey: JNAJRKGLPZBMGR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 10.61 nM (pChEMBL 7.96999979019165)
Descriptors: MW 454.91, ALogP 3.77, HBA 4, HBD 3, PSA 106.94, QED 0.59
Compound (SMILES): N#Cc1cnc2ccc(NC(=O)/C=C/CN3CCOCC3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: USKFPOBBUSZDCR-OWOJBTEDSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 465.92, ALogP 4.47, HBA 6, HBD 2, PSA 90.28, QED 0.52
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: KXQYGHZAGFHMDJ-ONEGZZNKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 423.88, ALogP 4.7, HBA 5, HBD 2, PSA 81.05, QED 0.56
Compound (SMILES): COc1cc(NC(=O)/C=C/CN(C)C)cc2c(Nc3cccc(Br)c3)c(C#N)cnc12
InChIKey: MPNMKIMGGUGYMJ-VMPITWQZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 480.37, ALogP 4.68, HBA 6, HBD 2, PSA 90.28, QED 0.48
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: Inhibition of [35S]GTP-gamma-S, binding stimulated by 20 uM 5''-N-ethyluronamidoadenosine (NECA) in membranes of HEK293 cells expressing human Adenosine A3 receptor
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
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/2AB NMDA expressed in Xenopus oocytes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Suc-Ala-Ala-Pro-Phe-pNA.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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/2AB NMDA expressed in Xenopus oocytes
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 358.49, ALogP 3.88, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): COCCOCC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: QFRXIKQLGYNTBV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: In vitro binding affinity towards human S1P3 receptor expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane
Measurement: Ki = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 362.43, ALogP 1.68, HBA 8, HBD 0, PSA 88.12, QED 0.53
Compound (SMILES): O=C(OCc1cc2c(cc1[N+](=O)[O-])OCO2)N1CC=C(n2c(O)nc3ccccc32)CC1
InChIKey: JVQWLEXGZBOTFC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 438.4, ALogP 3.26, HBA 9, HBD 1, PSA 129.19, QED 0.49
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, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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: Inhibition of [35S]GTP-gamma-S, binding stimulated by 5 uM 5''-N-ethyluronamidoadenosine (NECA) in membranes of HEK293 cells expressing human Adenosine A3 receptor
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
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, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 514.92, ALogP 4.5, HBA 7, HBD 2, PSA 147.28, QED 0.29
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 593.7, ALogP 4.27, HBA 7, HBD 2, PSA 131.11, QED 0.34
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]- pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex membranes
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]- pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex membranes
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): O=C(Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: IPCLAJZIJOPLJV-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS3 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): 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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [3 H]L-364,718 binding to gastrin/Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Effective concentrations against Retinoic acid receptor RXR-beta
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [3 H]L-364,718 binding to gastrin/Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.59, ALogP 4.19, HBA 5, HBD 1, PSA 51.18, QED 0.63
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, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against neutral Endopeptidase
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
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: 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 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 497.64, ALogP 5.27, HBA 5, HBD 0, PSA 46.94, QED 0.32
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Cl)c1cc(Cl)cc(Br)c1O
InChIKey: UICKPIYIRFGAGL-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG using [alpha-32P]ADP-ribose polymers after 5 mins by TRAP assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 537.62, ALogP 8.31, HBA 3, HBD 2, PSA 58.56, 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: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Effective concentrations against Retinoic acid receptor RXR-beta
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 322.45, ALogP 5.32, HBA 1, HBD 1, PSA 37.3, QED 0.83
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 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 1.5 nM (pChEMBL 8.819999694824219)
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 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 690.84, ALogP 3.82, HBA 9, HBD 5, PSA 171.22, QED 0.13
Compound (SMILES): COc1ccc(SCCC(=O)N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)cc1
InChIKey: YPOCUGJOZSQYQF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human adenosine A3 receptor
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
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-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
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, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 2.68 nM (pChEMBL 8.569999694824219)
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), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 5.61 nM (pChEMBL 8.25)
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 second diastereomer (D2) against human glucagon receptor was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Procathepsin L (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07154
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin L cysteine protease
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: Procathepsin L (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07154
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin L 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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 488.75, ALogP 6.15, HBA 2, HBD 2, PSA 34.63, QED 0.31
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(C(=O)Nc4cccc5ccccc45)CC3)cc12
InChIKey: HIXRTRZELGSDME-RUZDIDTESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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: Procathepsin L (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07154
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin L cysteine protease
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
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: 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 = 2150 nM (pChEMBL 5.670000076293945)
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, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
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: 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 = 4120 nM (pChEMBL 5.380000114440918)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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: Procathepsin L (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07154
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin L cysteine protease
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 507.57, ALogP 1.76, HBA 6, HBD 2, PSA 121.88, QED 0.47
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 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31214
Assay: Inhibition of Steroid 5-alpha-reductase type 2 of rat ventral prostate (RVP)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
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/2AB NMDA expressed in Xenopus oocytes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1917.26
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, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
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 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 2 nM (pChEMBL 8.699999809265137)
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: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human adenosine A3 receptor
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 396.53, ALogP 4.01, HBA 4, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(S(=O)(=O)c4cccc5ccccc45)CC3)cc12
InChIKey: LBASIIMCRJBNAL-RUZDIDTESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.65, ALogP 5.44, HBA 3, HBD 1, PSA 56.41, QED 0.41
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), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
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), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 2015.32
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 in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 418.28, ALogP 5.35, HBA 5, HBD 0, PSA 47.26, QED 0.45
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), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
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: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.5, ALogP 1.24, HBA 5, HBD 4, PSA 132.96, QED 0.38
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1ccnc1)c1ccccc1CO2
InChIKey: JXRWSKFOTOHQDH-REZTVBANSA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 332.36, ALogP 3.61, HBA 4, HBD 1, PSA 64.35, QED 0.8
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 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31214
Assay: Inhibition of Steroid 5-alpha-reductase type 2 of 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 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31214
Assay: Inhibition of Steroid 5-alpha-reductase type 2 of rat ventral prostate (RVP)
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 441.53, ALogP 5.23, HBA 3, HBD 1, PSA 66.84, QED 0.57
Compound (SMILES): O=C(CCc1ccc(F)cc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MUAYITOFLINYIL-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 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 480.57, ALogP 5.79, HBA 2, HBD 0, PSA 23.55, QED 0.39
Compound (SMILES): COCC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: MXBVVVDUUIDCNR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to inhibit autophosphorylation of cytoplasmic domain of human epidermal growth factor receptor-2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 8.37 nM (pChEMBL 8.079999923706055)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride at Dopamine receptor D2 in brain striata (n=1)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 11940 nM (pChEMBL 4.920000076293945)
Descriptors: MW 565.7, ALogP 1.25, HBA 7, HBD 3, PSA 152.79, QED 0.25
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 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31214
Assay: Inhibition of Steroid 5-alpha-reductase type 2 of rat ventral prostate (RVP)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [3 H]L-364,718 binding to gastrin/Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [3 H]L-364,718 binding to gastrin/Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
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: 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 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 496.57, ALogP 6.01, HBA 3, HBD 0, PSA 32.78, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: WFNOPNJYCVFERE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [3 H]L-364,718 binding to gastrin/Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 2059 nM (pChEMBL 5.690000057220459)
Descriptors: MW 512.57, ALogP 4.33, HBA 5, HBD 3, PSA 128.17, QED 0.45
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1CO2
InChIKey: XBRIDFAVLXDLOQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 500.55, ALogP 3.99, HBA 7, HBD 2, PSA 135.84, QED 0.27
Compound (SMILES): Oc1nc2cc(C#CCN3CCC(Cc4ccc(Cl)cc4)CC3)ccc2[nH]1
InChIKey: QAHMMZQSMDIJJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride at Dopamine receptor D2 in brain striata (n=1)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 379.89, ALogP 4.23, HBA 3, HBD 2, PSA 52.15, QED 0.67
Compound (SMILES): Cc1cc(Cc2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O
InChIKey: UPLNCYRSCVJILM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1&2
Measurement: IC50 = 68500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 316.31, ALogP 2.7, HBA 4, HBD 4, PSA 115.06, QED 0.69
Compound (SMILES): O=C(O)c1cc(Cc2ccc(O)c(C(=O)O)c2)ccc1O
InChIKey: JWQFKVGACKJIAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 288.25, ALogP 2.08, HBA 4, HBD 4, PSA 115.06, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: WQULYWDOIINWGJ-SANMLTNESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [3 H]L-364,718 binding to gastrin/Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.58, ALogP 4.94, HBA 4, HBD 2, PSA 90.87, QED 0.54
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1Cc1cccc(Cl)c1Cl
InChIKey: SBPRAASUBVBZQV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 538.81, ALogP 5.9, HBA 5, HBD 2, PSA 104.14, QED 0.42
Compound (SMILES): Cn1c(O)nc2cc(C#CCN3CCC(Cc4ccccc4)CC3)ccc21
InChIKey: ITOPMTGVJBWGKJ-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 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 359.47, ALogP 3.59, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: FYGULVAWGIBPEL-DHZHZOJOSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro25-6981 from NR2B NMDA receptor in rat forebrain membrane
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 321.42, ALogP 3.89, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cn1c(O)nc2ccc(C#CCN3CCC(Cc4ccccc4)CC3)cc21
InChIKey: VLIKCDNWZRYWFS-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/2C NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.47, ALogP 3.59, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): O=C(O)c1cc(Cc2cc(C(=O)O)c(O)c3ccccc23)c2ccccc2c1O
InChIKey: XACRYJAWPVFHLE-UHFFFAOYSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to CXCL12 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 388.38, ALogP 4.39, HBA 4, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nccs2)C1
InChIKey: MBTNEZJRUOUOHC-KVROEHFOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 579.73, ALogP 1.64, HBA 7, HBD 3, PSA 152.79, QED 0.23
Compound (SMILES): Oc1nc2cc(C#CCN3CCC(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: JJEXWPHPFZLTCU-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 345.45, ALogP 3.57, HBA 3, HBD 2, PSA 52.15, QED 0.71
Compound (SMILES): CCCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: IHGFBAKIGVPJDC-DGCGVQPYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebellum
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 343.56, ALogP 5.67, HBA 2, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): CCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: KRRIOBULVTVQLP-OWHMDLSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebellum
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 329.53, ALogP 5.28, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1Cc1ccc(Cl)cc1
InChIKey: HLZIBEFSFJTJJG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.37, ALogP 5.24, HBA 5, HBD 2, PSA 104.14, QED 0.5
Compound (SMILES): CCCN(CCC)C1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1
InChIKey: BGPASGZLQNQAAZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 in homogenated rat brain tissue, using by ([3H]N00437) as radioligand
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 379.44, ALogP 3.89, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): Sc1nc2cc(C#CCN3CCC(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: SRVHJDODNPSAAA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 361.51, ALogP 4.16, HBA 3, HBD 2, PSA 31.92, QED 0.54
Compound (SMILES): O=C1Cc2cc(C#CCN3CCC(Cc4ccccc4)CC3)ccc2N1
InChIKey: LYIUKQISXUHOKK-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.46, ALogP 3.49, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCN(CCC)C1CCc2c(cccc2OS(=O)(=O)C(F)(F)F)C1
InChIKey: GQWGKLIYDKGPRT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 in homogenated rat brain tissue, using by ([3H]N00437) as radioligand
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 379.44, ALogP 3.89, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): CNC(=O)C(NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-JKIOLJMWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
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-AREMUKBSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [3 H]L-364,718 binding to gastrin/Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 512.61, ALogP 4.09, HBA 6, HBD 2, PSA 107, QED 0.52
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)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](CCCC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC)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
InChIKey: HSIJKUAIIWWPSW-RDYJSRSKSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 3.73 nM (pChEMBL 8.430000305175781)
Descriptors: MW 2004.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)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](CCCC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC)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
InChIKey: OILISECDVFBMHL-NURWRMOQSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1931.24
Compound (SMILES): CCOC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2cncs2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)C
InChIKey: ZSNULXPDQVLDNK-UOPKXQBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 710.9, ALogP 4.27, HBA 10, HBD 5, PSA 171.22, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2cncs2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: QUDILHMWVMUYMR-BPYIEZMESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 710.9, ALogP 4.27, HBA 10, HBD 5, PSA 171.22, QED 0.15
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](Cc1c[nH]c2ccccc12)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: KEDRBXUCOAMDMD-HFSMTEEUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 2004.29
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](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](Cc1ccccc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YHHVDDWWOBXMTB-INFBVQAXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 1899.24
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](CN[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)CC(C)C
InChIKey: NBIBTUCLGPDVIY-VOCUQTSTSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1917.26