lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N/C(=C\c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: IGLYUZCYFMFTLJ-ZTXRYZOMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 508.38, ALogP 3.71, HBA 5, HBD 3, PSA 115.81, QED 0.51
Compound (SMILES): CC(=O)N1CSC[C@H]1C(=O)N/C(=C/c1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: ILRYTHRHHMWEFM-FHTAPLDASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 426.49, ALogP 2.73, HBA 5, HBD 2, PSA 95.94, QED 0.66
Compound (SMILES): C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1N.[I-]
InChIKey: UCYXAAFTIZUQKE-RRABGKBLSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of choline acetyltransferase (CAT) enzyme
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 261.35, ALogP 3.42, HBA 1, HBD 1, PSA 29.9, QED 0.7
Compound (SMILES): C[n+]1ccc(/C=C/c2cc3ccccc3c3ccccc23)cc1.[I-]
InChIKey: QIYDKOSDCUIBDJ-ASTDGNLGSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinetransferase (AChE) enzyme
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.39, ALogP 4.99, HBA 0, HBD 0, PSA 3.88, QED 0.36
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(N(CC)c2ccc(N(C)C)cc2C(F)(F)F)n1
InChIKey: PPKVCONLQKTRKF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.53, ALogP 5.05, HBA 6, HBD 0, PSA 48.39, QED 0.55
Compound (SMILES): Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2)c1
InChIKey: MVUIVBYIEQEQFL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti- Thrombin activity using standard chromogenic assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 403.5, ALogP 2.75, HBA 5, HBD 2, PSA 105.71, QED 0.44
Compound (SMILES): C=CCN(CC=C)c1nc(C)nc(N(CC)c2ccc(N(C)C)cc2Br)n1
InChIKey: LLMLSOQJGYIJIR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.38, ALogP 4.34, HBA 6, HBD 0, PSA 48.39, QED 0.55
Compound (SMILES): O=C(/C=C/c1c(-c2ccccc2)c[nH]c1C(=O)O)Nc1ccccc1
InChIKey: RQTUNGDNDWDDGT-VAWYXSNFSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 332.36, ALogP 4.03, HBA 2, HBD 3, PSA 82.19, QED 0.62
Compound (SMILES): O=C(/C=C/c1cc(-c2ccccc2)[nH]c1C(=O)O)Nc1ccccc1
InChIKey: KEVIBGGMLMSKMH-VAWYXSNFSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 332.36, ALogP 4.03, HBA 2, HBD 3, PSA 82.19, QED 0.62
Compound (SMILES): Cc1cc(/C=C/C(=O)Nc2ccccc2)c(C(=O)O)[nH]1
InChIKey: OMZPRJPRFAKIMR-BQYQJAHWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 270.29, ALogP 2.67, HBA 2, HBD 3, PSA 82.19, QED 0.75
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: INQTWJVQCZWRGV-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: In vitro inhibition of purified human C1r protease.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 350.78, ALogP 2.67, HBA 5, HBD 0, PSA 80.48, QED 0.73
Compound (SMILES): CC(=O)N[C@@H]1CCC(=O)N[C@@H](C)C(=O)NCC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: BQEIBSPKOVEPOC-SIBFYJJYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1456.07
Compound (SMILES): CC1OCC2(CCN(C)CC2)S1
InChIKey: GBBNNLPEDUMLTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 187.31, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): [O-][S+](c1ccccc1)C(c1ccccc1)C1(O)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: SFQVLTFYZUJXAH-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for heterologously expressed human Tachykinin receptor 2 using [3H]-SR- 48968 as radioligand
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 476.62, ALogP 5.23, HBA 3, HBD 2, PSA 62.32, QED 0.36
Compound (SMILES): Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2C(F)(F)F)c1
InChIKey: HAPGDUVAROLCSP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti- Thrombin activity using standard chromogenic assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 471.5, ALogP 3.77, HBA 5, HBD 2, PSA 105.71, QED 0.38
Compound (SMILES): CN(c1nc2ccccc2c(=O)s1)S(=O)(=O)c1ccccc1
InChIKey: LBDODUPMSIZKHE-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: In vitro inhibition of purified human C1r protease.
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 332.41, ALogP 2.48, HBA 5, HBD 0, PSA 67.34, QED 0.74
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(NC(=N)N)cc1
InChIKey: CXVHJHDEEDDKLG-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: In vitro inhibition of purified human C1r protease.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 373.39, ALogP 1.32, HBA 6, HBD 3, PSA 142.38, QED 0.46
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(N)cc1
InChIKey: WEAAAYXKFUNRQD-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: In vitro inhibition of purified human C1r protease.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 331.35, ALogP 1.6, HBA 6, HBD 1, PSA 106.5, QED 0.73
Compound (SMILES): CCN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccccc1
InChIKey: YAYWVTXWLMZFEY-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: In vitro inhibition of purified human C1r protease.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 330.37, ALogP 2.4, HBA 5, HBD 0, PSA 80.48, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(C)C)C(=O)NCc1ccccn1
InChIKey: RDJXAEYEVQHGII-WIGBTLJFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for inhibitory activity against HIV-1 protease
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 474.69, ALogP 3.55, HBA 5, HBD 4, PSA 117.34, QED 0.35
Compound (SMILES): COc1cccc(O)c1/C=N/N=C(\S)Cc1ccccc1
InChIKey: CVGQHIAILKWICH-GZTJUZNOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki > 5200 nM (pChEMBL 5.283999919891357)
Descriptors: MW 300.38, ALogP 3.31, HBA 4, HBD 2, PSA 54.18, QED 0.39
Compound (SMILES): S/C(Cc1ccccc1)=N\N=C\c1ccccc1
InChIKey: WUUMVIOLCNVQMZ-FOWTUZBSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki > 5200 nM (pChEMBL 5.283999919891357)
Descriptors: MW 254.36, ALogP 3.59, HBA 2, HBD 1, PSA 24.72, QED 0.37
Compound (SMILES): CC(C)Oc1cccc(-n2c(CNC(=O)Nc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)c1
InChIKey: YOTUXMQAPNGJSO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific binding of [125 I] Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 496.49, ALogP 5.51, HBA 5, HBD 2, PSA 85.25, QED 0.37
Compound (SMILES): CCN(c1nc(C)cc(N2CCNCC2)n1)c1ccc(C(C)C)cc1Br
InChIKey: PHIJKUDBZJDAPF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.38, ALogP 4.24, HBA 5, HBD 1, PSA 44.29, QED 0.79
Compound (SMILES): CCN(CC)c1cc(C)nc(N(CC)c2ccc(N(C)C)cc2C(F)(F)F)n1
InChIKey: WPFPPHFVPZRZFR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.47, ALogP 4.87, HBA 5, HBD 0, PSA 35.5, QED 0.67
Compound (SMILES): CC(=O)N1CSCC1C(=O)N/C(=C/c1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: KSQHLJAEFQEBEB-DJKKODMXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 495.38, ALogP 4.04, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)NCC(=O)N[C@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: UAFCVRQCYNRTDM-IVFVSYDISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity towards Melanocortin 1 receptor in the Xenopus frog skin assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1067.22
Compound (SMILES): COc1cccc(-c2n[nH]c(CN3CCCCC3)n2)c1
InChIKey: FPHZOWDOPQEMGX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki > 5200 nM (pChEMBL 5.283999919891357)
Descriptors: MW 272.35, ALogP 2.47, HBA 4, HBD 1, PSA 54.04, QED 0.93
Compound (SMILES): [O-][S+](C[C@]1(O)CCN2CCc3c([nH]c4ccc(F)cc34)[C@H]2C1)c1ccccc1
InChIKey: GLJZVMBYWVZQOF-UKZTXGOGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for heterologously expressed human Tachykinin receptor 2 using [3H]-SR- 48968 as radioligand
Measurement: IC50 = 25342 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.5, ALogP 3.54, HBA 3, HBD 2, PSA 62.32, QED 0.66
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(C)=O)C(C)C)C(=O)NCc1ccccn1
InChIKey: KXAMGWBBXZAXQR-LUNJLAKLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for inhibitory activity against HIV-1 protease
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 516.73, ALogP 3.73, HBA 5, HBD 4, PSA 120.42, QED 0.3
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VJRDYDWIINHNPA-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Evaluated in vitro for inhibitory activity against purified human C1r protease incubated in buffer for 60 minutes
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 350.78, ALogP 2.67, HBA 5, HBD 0, PSA 80.48, QED 0.73
Compound (SMILES): COc1cccc(-c2n[nH]c(CC3CCCCC3)n2)c1
InChIKey: FEBIOZLHRSNAPM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 271.36, ALogP 3.6, HBA 3, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): COc1cccc(-c2n[nH]c(Cc3ccc4ccccc4c3)n2)c1
InChIKey: WSENLPOEMOSAKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 315.38, ALogP 4.22, HBA 3, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)NCC(=O)N[C@H](Cc2c[n+](OCc3ccccc3)c[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: JDAWVKHZDSUXAQ-AOMNVGFHSA-O
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity towards Melanocortin 1 receptor in the Xenopus frog skin assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1174.35
Compound (SMILES): CCN(CC)c1cc(C)nc(N(CC)c2c(Cl)cc(OC)cc2OC)n1
InChIKey: ADSLIDNGJTWAQF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 378.9, ALogP 4.46, HBA 6, HBD 0, PSA 50.72, QED 0.68
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N/C(=C\c1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: KSQHLJAEFQEBEB-RYSHMOLBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 495.38, ALogP 4.04, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): Oc1c(CN2CCCC2)cc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCCC1
InChIKey: UNJNCKMZXXZIBE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 436.99, ALogP 5.53, HBA 5, HBD 2, PSA 51.63, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)NCC(=O)N[C@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: UAFCVRQCYNRTDM-LSQCVPRVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity towards Melanocortin 1 receptor in the Xenopus frog skin assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1067.22
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1CCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(C)C)C(=O)NCC(N)=O
InChIKey: GUPSSMICQRMXOB-CQLJFGSMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity towards Melanocortin 1 receptor in the Xenopus frog skin assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1060.23
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCn1ccnc1
InChIKey: UYNFUMGZMJRXFD-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Compound was tested for the inhibition of thromboxane synthetase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.41, ALogP 3.52, HBA 4, HBD 0, PSA 55.2, QED 0.52
Compound (SMILES): [O-][S+](CC1(O)CCN(CCc2c[nH]c3ccc(F)cc23)CC1)c1ccc2ccccc2c1
InChIKey: YPKSAFDKUNDMOL-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for heterologously expressed human Tachykinin receptor 2 using [3H]-SR- 48968 as radioligand
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 450.58, ALogP 4.64, HBA 3, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): C[C@H]1OCC2(CCN(C)CC2)O1
InChIKey: VHBBMEXIWWKUNY-QMMMGPOBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 171.24, ALogP 0.84, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CCN(c1nc(C)nc(N(CCOC)CC2CC2)n1)c1c(C)cc(C)cc1C
InChIKey: UJBPGOWNBUNTKV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.54, ALogP 4.13, HBA 6, HBD 0, PSA 54.38, QED 0.65
Compound (SMILES): CC(=O)N[C@@H]1CCC(=O)NCC(=O)NCC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: SLCSLXVAIRJMHU-MIHNFSSJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1401
Compound (SMILES): CC(=O)N[C@@H]1CCC(=O)NCC(=O)NCC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: LHRIVOCEYCMNDZ-OZRMHURWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1442.05
Compound (SMILES): CC(=O)N[C@@H]1CC(=O)NCCC(=O)NCC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: XSPOJFLWDYFFEI-YSDYSDIASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1442.05
Compound (SMILES): CC(C)Cc1ccc(C(C)N(O)C(N)=O)cc1
InChIKey: FBLDKAJQWYMCKR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase catalysis (5-LO) in sonicated rat basophilic leukemia cell lysate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 236.31, ALogP 2.72, HBA 2, HBD 2, PSA 66.56, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)NCCCC(=O)N[C@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: GISWGUZRPPAGRE-FYXRXXMWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity towards Melanocortin 1 receptor in the Xenopus frog skin assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1145.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)NCCC(=O)N[C@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: MJWHTJLBUYBNTP-PEBCKSHHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity towards Melanocortin 1 receptor in the Xenopus frog skin assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1131.31
Compound (SMILES): COc1ccc2cc([C@H](C)N(O)C(N)=O)ccc2c1
InChIKey: HMGUHSNFGLXNJV-VIFPVBQESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase catalysis (5-LO) in sonicated rat basophilic leukemia cell lysate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 260.29, ALogP 2.68, HBA 3, HBD 2, PSA 75.79, QED 0.66
Compound (SMILES): c1cc(CN2CCCC2)cc(-c2n[nH]c(-c3ccc4c(c3)OCCO4)n2)c1
InChIKey: DRDZEWGTUSKAQJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 362.43, ALogP 3.51, HBA 5, HBD 1, PSA 63.27, QED 0.77
Compound (SMILES): Cc1cccc2c1OCC(CN1CCC(n3c(O)nc4cc(F)ccc43)CC1)O2
InChIKey: ZCRXPOKTXWIWHC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]spiroperidol from bovine caudate nucleus membrane Dopamine receptor D2
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 397.45, ALogP 3.67, HBA 6, HBD 1, PSA 59.75, QED 0.73
Compound (SMILES): Cc1c(-c2ccccc2)[nH]c(C(=O)O)c1/C=C/C(=O)Nc1ccccc1
InChIKey: MDJOKMGQXKNAQB-OUKQBFOZSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 346.39, ALogP 4.34, HBA 2, HBD 3, PSA 82.19, QED 0.6
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c(-c2ccccc2)c1Br)Nc1ccccc1
InChIKey: TWVKCGLSUHTJEA-VAWYXSNFSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 411.26, ALogP 4.79, HBA 2, HBD 3, PSA 82.19, QED 0.53
Compound (SMILES): COc1ccc2c(c1)c(CNC(=O)N(C)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: SJAYKBDANOQLLK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase catalysis (5-LO) in sonicated rat basophilic leukemia cell lysate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.85, ALogP 3.83, HBA 5, HBD 2, PSA 83.8, QED 0.51
Compound (SMILES): Cc1cc(Br)c2c(c1)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1CO2
InChIKey: WBTNHOLCACGKRI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.46, ALogP 7.67, HBA 2, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2CCc2ccccc21
InChIKey: MXOWQWXCYWMGMV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.56, ALogP 6.8, HBA 1, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): C[C@@H]1OCC2(CCN(C)C2)O1
InChIKey: VZUXKQXNEMZLQZ-GVHYBUMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 157.21, ALogP 0.45, HBA 3, HBD 0, PSA 21.7, QED 0.51
Compound (SMILES): CC(=O)N[C@@H]1CCC(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: ZKWABWXOAHZYLF-AKSRQKHESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1333.99
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(N)=O)NC1=O
InChIKey: SDAZEHJDSDWRFP-BFFPWZTJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1460.15
Compound (SMILES): Cc1ccc2c(c1)OCC(CN1CCC(n3c(O)nc4cc(C)ccc43)CC1)O2
InChIKey: KCMJCGZQPVIBOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]spiroperidol from bovine caudate nucleus membrane Dopamine receptor D2
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.49, ALogP 3.84, HBA 6, HBD 1, PSA 59.75, QED 0.73
Compound (SMILES): Cn1nc(-c2ccc(N=[N+]=[N-])cc2)nc1-c1cccc(CN2CC=CC2)c1
InChIKey: GTHXQZNGOHRXLQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 357.42, ALogP 4.46, HBA 5, HBD 0, PSA 82.71, QED 0.29
Compound (SMILES): C=CCN(CC=C)c1nc(C)nc(N(CC)c2ccc(OC(F)(F)F)cc2Br)n1
InChIKey: WGMWHDKNTYVJCE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.31, ALogP 5.18, HBA 6, HBD 0, PSA 54.38, QED 0.47
Compound (SMILES): CCN(CCOC)c1nc(C)nc(N(CC)c2c(C)cc(C)cc2C)n1
InChIKey: GFWATLWMLXXOAE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 357.5, ALogP 3.74, HBA 6, HBD 0, PSA 54.38, QED 0.72
Compound (SMILES): Cc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1Br
InChIKey: WFQXQYIGSNZXJJ-BQYQJAHWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 349.18, ALogP 3.44, HBA 2, HBD 3, PSA 82.19, QED 0.74
Compound (SMILES): CC1C(=O)CC2(CCN(C)CC2)C1=O
InChIKey: JXTGLFXHNVZNOH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 195.26, ALogP 0.88, HBA 3, HBD 0, PSA 37.38, QED 0.54
Compound (SMILES): CCC1C(=O)CC2(CCN(C)CC2)C1=O
InChIKey: OVQQDQVZULZEPZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 209.29, ALogP 1.27, HBA 3, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc2nc(N3CCNCC3)c(CCCF)cc2c1
InChIKey: BOSJPIZMLDBYRP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 318.35, ALogP 2.45, HBA 5, HBD 1, PSA 71.3, QED 0.68
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1c2ccccc2COc2ccc(C(C)C)cc21
InChIKey: WDIHWNAEFYBAFW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 385.51, ALogP 6.09, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NCC(C)(C)C
InChIKey: YFPJVAMWHSOWMB-GLVGJZHTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for inhibitory activity against HIV-1 protease
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 609.81, ALogP 3.85, HBA 6, HBD 5, PSA 163.51, QED 0.22
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C)C(=O)O
InChIKey: ZRFQYRWSJDQKRT-UBAWTDLSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for inhibitory activity against HIV-1 protease
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 653.82, ALogP 3.3, HBA 7, HBD 6, PSA 200.81, QED 0.15
Compound (SMILES): C=CCNc1nc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIKey: LWHQWVIVVJUSMB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 390.33, ALogP 4.82, HBA 5, HBD 1, PSA 53.94, QED 0.69
Compound (SMILES): CCCN(CCC)c1nc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIKey: NUCFIVJSHAGCPT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.43, ALogP 5.85, HBA 5, HBD 0, PSA 45.15, QED 0.5
Compound (SMILES): Cc1ccc(O)c(C2=NN(C(=S)Cc3ccccc3)CC2)c1
InChIKey: NQFSEEIIJHPDMQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for human adenosine A2A receptor by displacement of [3H]SCH-58,261; inactive
Measurement: Ki > 5200 nM (pChEMBL 5.283999919891357)
Descriptors: MW 310.42, ALogP 3.68, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): COc1ccc2c(c1)nc(O)n2C1CCN(CC2COc3ccccc3O2)CC1
InChIKey: MXCBZTKRCHIXQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]spiroperidol from bovine caudate nucleus membrane Dopamine receptor D2
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.46, ALogP 3.23, HBA 7, HBD 1, PSA 68.98, QED 0.73
Compound (SMILES): CCN(CC)c1cc(C)nc(N(CC)c2c(Cl)cc(OC)cc2Cl)n1
InChIKey: FKDBXJHUAYIUEU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 383.32, ALogP 5.1, HBA 5, HBD 0, PSA 41.49, QED 0.67
Compound (SMILES): CCN(c1nc(C)cc(C)n1)c1c(Br)cc(C(C)C)cc1SC
InChIKey: WBFVZOVMUBLRQV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 394.38, ALogP 5.86, HBA 4, HBD 0, PSA 29.02, QED 0.59
Compound (SMILES): CCC(CC)Nc1nc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIKey: CGZMMPDDABBHIX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 420.4, ALogP 5.82, HBA 5, HBD 1, PSA 53.94, QED 0.58
Compound (SMILES): C=CCN(CC=C)c1nc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIKey: MOGABCSZKQRXAT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.39, ALogP 5.4, HBA 5, HBD 0, PSA 45.15, QED 0.5
Compound (SMILES): Cc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1C(C)C
InChIKey: BFYPCEBKUDDKRX-MDZDMXLPSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.37, ALogP 3.8, HBA 2, HBD 3, PSA 82.19, QED 0.73
Compound (SMILES): Cc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1Cl
InChIKey: FJJJWHJHZKEMLV-BQYQJAHWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 304.73, ALogP 3.33, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): CCN(CC)c1cc(C)nc(N(CC)c2c(Br)cc(C(C)=O)cc2OC)n1
InChIKey: OELFATPMSRYQLO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 435.37, ALogP 4.76, HBA 6, HBD 0, PSA 58.56, QED 0.56
Compound (SMILES): CCN(CC)c1cc(C)nc(N(CC)c2ccc(N(C)C)cc2Br)n1
InChIKey: SFNYBMGYUGVFMX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 406.37, ALogP 4.62, HBA 5, HBD 0, PSA 35.5, QED 0.67
Compound (SMILES): COc1ccc(O)c(/C=N/N=C(\S)Cc2ccccc2)c1
InChIKey: LRHICWCUCHKECB-GZTJUZNOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.38, ALogP 3.31, HBA 4, HBD 2, PSA 54.18, QED 0.39
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H]1CCC(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cccnc2)NC1=O
InChIKey: GDNJQXSQVPSVAR-XWOSKOPJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1349.61
Compound (SMILES): CC(=O)N[C@@H]1CC(=O)NC[C@@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: YEUNZAUTBYQPFK-XTVVXWSOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1356.94
Compound (SMILES): O=C1c2cccc(Br)c2C(=O)N1CCCCCn1ccnc1
InChIKey: KFZKDSYDJIKDEV-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Compound was tested for the inhibition of thromboxane synthetase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 362.23, ALogP 3.11, HBA 4, HBD 0, PSA 55.2, QED 0.59
Compound (SMILES): Cc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1OCc1ccccc1
InChIKey: DRGKRKWQFPMEJS-OUKQBFOZSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 376.41, ALogP 4.25, HBA 3, HBD 3, PSA 91.42, QED 0.54
Compound (SMILES): CCOc1c(C)[nH]c(C(=O)O)c1/C=C/C(=O)Nc1ccccc1
InChIKey: CUQXMUFPXRSCKU-MDZDMXLPSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 314.34, ALogP 3.07, HBA 3, HBD 3, PSA 91.42, QED 0.71
Compound (SMILES): Cc1c(C(C)C)[nH]c(C(=O)O)c1/C=C/C(=O)Nc1ccccc1
InChIKey: VLGXSFIHMAESKO-MDZDMXLPSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 312.37, ALogP 3.8, HBA 2, HBD 3, PSA 82.19, QED 0.73
Compound (SMILES): COC1OCC2(CCN(C)CC2)O1
InChIKey: LWGYJGOKRANPRP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 187.24, ALogP 0.43, HBA 4, HBD 0, PSA 30.93, QED 0.6
Compound (SMILES): CNC(=O)NCCCO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: WEDUTVAKPIVEEC-OMNSAQKUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 742.58, ALogP 6.71, HBA 6, HBD 2, PSA 106.58, QED 0.13
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C34CCN(C)[C@H](C2)C42CC[C@]1(OC)[C@@H]([C@](C)(O)C(C)C)C2
InChIKey: DGCJDEPVSXDXCG-FEQPPXRYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards mu opioid receptor in guinea pig brain membranes using [3H]- DAMGO as radioligand
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 427.59, ALogP 3.55, HBA 5, HBD 1, PSA 51.16, QED 0.8
Compound (SMILES): C[C@H]1CO[C@@]23CCC4(C[C@@H]12)[C@H]1Cc2ccc(O)c5c2C4(CCN1CC1CC1)[C@H]3O5
InChIKey: LILDUHGQHOLNNN-VGURIWQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards mu opioid receptor in guinea pig brain membranes using [3H]- DAMGO as radioligand
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 393.53, ALogP 3.64, HBA 4, HBD 1, PSA 41.93, QED 0.83
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2O3)CC1
InChIKey: OEHSMLDMZIPKDT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 513.66, ALogP 2.73, HBA 5, HBD 3, PSA 140.11, QED 0.23
Compound (SMILES): COC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: NSIRNQSLFSCWOL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice the control was determined using topical bovine thrombin
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.52, ALogP 0.78, HBA 6, HBD 3, PSA 140.11, QED 0.24
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccc(OCCN3CCOCC3)cc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(OCCN3CCOCC3)cc2)N1Cc1ccccc1
InChIKey: NYLOITRMEKTBDX-QHQGJXSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV protease inhibition.
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 764.96, ALogP 4.49, HBA 9, HBD 2, PSA 107.41, QED 0.17
Compound (SMILES): O=C1N(Cc2cccc(-c3cc[nH]n3)c2)[C@H](Cc2ccc(OCc3ccncc3)cc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(OCc3ccncc3)cc2)N1Cc1cccc(-c2cc[nH]n2)c1
InChIKey: TWYFSQMHPWOVSQ-NAZFTMCISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV protease inhibition.
Measurement: Ki = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 853, ALogP 7.8, HBA 9, HBD 4, PSA 165.61, QED 0.08
Compound (SMILES): CSCCCO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KFBANIMWFPGVGW-KPITYXSVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 716.6, ALogP 8.15, HBA 6, HBD 0, PSA 65.45, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/C#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: AHNQNOAMTAXYKB-NTUHNPAUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory activity on partially purified recombinant human Histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.49, ALogP 3.62, HBA 4, HBD 3, PSA 101.29, QED 0.34
Compound (SMILES): CCN(CC)c1cc(C)nc(N(CC)c2c(Br)cc(C(C)C)cc2SC)n1
InChIKey: IJQZOZUSZFCWGT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 451.48, ALogP 6.4, HBA 5, HBD 0, PSA 32.26, QED 0.43
Compound (SMILES): CCCCN(CC)c1nc(C)nc(N(CC)c2c(C)cc(C)cc2C)n1
InChIKey: CYFBYLCOFIGWES-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 355.53, ALogP 4.89, HBA 5, HBD 0, PSA 45.15, QED 0.67
Compound (SMILES): CCCCN(CCOC)c1nc(C)nc(N(CC)c2c(C)cc(C)cc2C)n1
InChIKey: BLXZOTIEPSLXTK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 385.56, ALogP 4.52, HBA 6, HBD 0, PSA 54.38, QED 0.6
Compound (SMILES): C=CCN(c1nc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1)C1CC1
InChIKey: LZUIJNPNNDTITG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.39, ALogP 5.38, HBA 5, HBD 0, PSA 45.15, QED 0.53
Compound (SMILES): COc1ccc2c(c1)c(CCN(O)C(N)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: FQJJNIADGHRNHS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase catalysis (5-LO) in sonicated rat basophilic leukemia cell lysate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.85, ALogP 3.61, HBA 5, HBD 2, PSA 97.79, QED 0.5
Compound (SMILES): CC(C)Cc1ccc(C(C)NC(=O)NO)cc1
InChIKey: VFUAHIKHBFPNJL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase catalysis (5-LO) in sonicated rat basophilic leukemia cell lysate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 236.31, ALogP 2.63, HBA 2, HBD 3, PSA 61.36, QED 0.56
Compound (SMILES): CN(C/C(=N\OCC(=N)NO)[C@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: SARPBFWIJDNMRR-KFZUGWGMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 700.5, ALogP 6.35, HBA 7, HBD 3, PSA 121.56, QED 0.13
Compound (SMILES): C1CC(O/N=C2\CN3CCC2C3)C1
InChIKey: GRUCVBWUZVLLAP-ZHACJKMWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 180.25, ALogP 1.25, HBA 3, HBD 0, PSA 24.83, QED 0.6
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccc(OCc3ccncc3)cc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(OCc3ccncc3)cc2)N1Cc1ccccc1
InChIKey: IXGDYFOYTFQOBT-QHQGJXSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV protease inhibition.
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 720.87, ALogP 7.02, HBA 7, HBD 2, PSA 108.25, QED 0.12
Compound (SMILES): O=C1N(Cc2cccc(-c3cc[nH]n3)c2)[C@H](Cc2ccc(OCCO)cc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(OCCO)cc2)N1Cc1cccc(-c2cc[nH]n2)c1
InChIKey: BVVVLUBDVRWMQM-GLGKVNTQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV protease inhibition.
Measurement: Ki = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 758.88, ALogP 4.59, HBA 9, HBD 6, PSA 180.29, QED 0.08
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccc(OCCO)cc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(OCCO)cc2)N1Cc1ccccc1
InChIKey: QLKAFUZDAZPRSE-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV protease inhibition.
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 626.75, ALogP 3.81, HBA 7, HBD 4, PSA 122.93, QED 0.17