lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1
InChIKey: ZYJRZXLEYLLWOL-QZWWFDLISA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43895
Assay: Inhibition against membrane bound monkey aminopeptidase P
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 388.47, ALogP -0.62, HBA 5, HBD 3, PSA 129.96, QED 0.6
Compound (SMILES): Cc1cc2cc(Nc3ccnc4cc(-c5ccc(CNCCCO)cc5)sc34)ccc2[nH]1
InChIKey: QYULUQACUCDZHT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.59, ALogP 5.97, HBA 5, HBD 4, PSA 72.97, QED 0.22
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cccnc3)c2)C2CC2)c(=O)o1
InChIKey: AQMCGYBGJJWMDS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 530.65, ALogP 5.82, HBA 6, HBD 2, PSA 109.5, QED 0.27
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccccn3)CC2)CC1)c1cccs1
InChIKey: ZSOAASMDFMEZPH-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 398.58, ALogP 3.64, HBA 5, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): CCCN(C(=O)C1CCCCC1)[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: ZIYZADXWTXYQKL-HCGLCNNCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 508.58, ALogP 6.88, HBA 3, HBD 0, PSA 26.79, QED 0.38
Compound (SMILES): NC(=O)CSc1nc(N)c2cnn(-c3ccccc3)c2n1
InChIKey: BXIMHQVUAHQOHY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2a receptor by inhibition of [3H]CGS-21680 binding to rat brain striatum membranes
Measurement: Ki = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 300.35, ALogP 0.98, HBA 7, HBD 2, PSA 112.71, QED 0.55
Compound (SMILES): O=c1c2sc3ccccc3c2oc2cc(O)cc(O)c12
InChIKey: GRYVVGVFRXERGG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha(ERalpha)
Measurement: IC50 = 3672 nM (pChEMBL 5.429999828338623)
Descriptors: MW 284.29, ALogP 3.57, HBA 5, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: RVMPLOSJMIQORE-FUAAEJBOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Uncompetitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki = 36860 nM (pChEMBL 4.429999828338623)
Descriptors: MW 458.68, ALogP 6.1, HBA 3, HBD 2, PSA 74.6, QED 0.52
Compound (SMILES): O=C(O)CCC(=O)CCS
InChIKey: GORGSUGLHDAEQO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 162.21, ALogP 0.74, HBA 3, HBD 2, PSA 54.37, QED 0.59
Compound (SMILES): O=c1c2oc3ccc(O)cc3c2oc2cc(O)cc(O)c12
InChIKey: KELRLBNDSOSKDN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha(ERalpha)
Measurement: IC50 = 2951 nM (pChEMBL 5.53000020980835)
Descriptors: MW 284.22, ALogP 2.81, HBA 6, HBD 3, PSA 104.04, QED 0.46
Compound (SMILES): COc1cc(O)c2c(=O)c3c(oc2c1)oc1cc(O)ccc13
InChIKey: KVZNFUGKQAFTBW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha(ERalpha)
Measurement: IC50 = 2728 nM (pChEMBL 5.559999942779541)
Descriptors: MW 298.25, ALogP 3.11, HBA 6, HBD 2, PSA 93.04, QED 0.56
Compound (SMILES): CN(C(=O)c1cccs1)[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: JCGBUUHLRXHEQS-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 480.51, ALogP 5.9, HBA 4, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): Cc1oc(C2CCCCC2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: OYRNUVYEOVJEPD-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation of reporter assay by human Peroxisome proliferator activated receptor alpha in CV-1 cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.57, ALogP 6.12, HBA 5, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): O=c1c2oc3c(Br)cc(O)cc3c2oc2cc(O)cc(O)c12
InChIKey: KVKRLMGFFGPZFA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha(ERalpha)
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.12, ALogP 3.57, HBA 6, HBD 3, PSA 104.04, QED 0.44
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: WWAYRKCKQJJAQX-IHZBLBIESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist potency for human Melanocortin 1 receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 756.91, ALogP -0.21, HBA 8, HBD 10, PSA 280.39, QED 0.03
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: FTMQIHCMTAAELO-IHZBLBIESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist potency for human Melanocortin 1 receptor
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 757.9, ALogP 0.18, HBA 8, HBD 10, PSA 271.11, QED 0.05
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3)CC2)CC1)C1CCCCC1
InChIKey: JMLMUVQDRNZKFK-JKIUYZKVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.05, ALogP 5.11, HBA 3, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)C2CC2)c(=O)o1
InChIKey: VEXRXPAIHVICKW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 559.68, ALogP 6.43, HBA 6, HBD 2, PSA 105.84, QED 0.22
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(C(c2c(O)cc(C(CC)Cc3ccccc3)oc2=O)C2CC2)c1
InChIKey: GTGPHAUFYVHIIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 495.64, ALogP 5.78, HBA 5, HBD 2, PSA 96.61, QED 0.35
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)N=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: FLOBYZUSYAXMOM-MBEDZMRZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist potency for human Melanocortin 1 receptor
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 770.9, ALogP -0.69, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)cc3)CC2)CC1)C1CCCCC1
InChIKey: NWHURZIBXAETDE-JKIUYZKVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.05, ALogP 5.11, HBA 3, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccccc3)c2)C2CC2)c(=O)o1
InChIKey: KPHRDRFCGGZQJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 529.66, ALogP 6.42, HBA 5, HBD 2, PSA 96.61, QED 0.25
Compound (SMILES): CCOCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O
InChIKey: ONCDSJSLWNCDLA-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]L-692884 binding to purified GPIIb/IIIa by silicate scintillation proximity assay(SPA)
Measurement: ED50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 517.7, ALogP 2.03, HBA 8, HBD 4, PSA 133.83, QED 0.3
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1ccccc1
InChIKey: IBNGPFLSWWZTBJ-XUTJKUGGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 460.45, ALogP 5.49, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccccc3Cl)CC2)CC1)C1CCCCC1
InChIKey: ACOHJTDLJUVDNX-AQYVVDRMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.05, ALogP 5.11, HBA 3, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: ZVUNAQTWOGAJRE-VRZYMZKVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to AT1 receptor (unknown origin)
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 968.17, ALogP -1.09, HBA 12, HBD 12, PSA 357.55, QED 0.03
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC/N=C(/N)NC#N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: WNPYLTHYJRFAPP-SSNHPIBPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist potency for human Melanocortin 1 receptor
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 781.92, ALogP -0.1, HBA 9, HBD 10, PSA 290.19, QED 0.02
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: YWELXRWYVXSIEV-YOEXWAKESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist potency for human Melanocortin 1 receptor
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 819.02, ALogP 2.69, HBA 8, HBD 9, PSA 228.02, QED 0.04
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: CISIOQFTZFUVDT-KMSCUOMXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist potency for human Melanocortin 1 receptor
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 756.95, ALogP 1.47, HBA 8, HBD 8, PSA 219.23, QED 0.05
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: VIWCHCNVHJHERJ-IHZBLBIESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist potency for human Melanocortin 1 receptor
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 714.87, ALogP 0.47, HBA 8, HBD 9, PSA 242.01, QED 0.05
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Concentration required for blocking [14C]glutamate uptake in COS-1 cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1
InChIKey: JJNSORDALXSHNX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human cloned alpha-1B-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 53.39 nM (pChEMBL 7.269999980926514)
Descriptors: MW 413.52, ALogP 1.92, HBA 8, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCNc2cc(C)nn(C)c2=O)CC1
InChIKey: COXFKNBPMUTWPD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human cloned alpha-1B-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 33.13 nM (pChEMBL 7.480000019073486)
Descriptors: MW 357.46, ALogP 1.33, HBA 7, HBD 1, PSA 62.63, QED 0.84
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1ccsc1
InChIKey: UGBHWDCXHHTYMY-UAPYVXQJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 466.48, ALogP 5.56, HBA 4, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): Cc1ccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)C4CCCCC4)CC3)CC2)cc1C
InChIKey: YZFYEFKQLBLPFJ-ALOJWSFFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 425.66, ALogP 5.07, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: XIEWFECSPPTVQN-YXRHCLBHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 926.09, ALogP -2.12, HBA 12, HBD 12, PSA 357.55, QED 0.03
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C2CC2)c(=O)o1
InChIKey: OCXOYYFOGHBUKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 554.67, ALogP 6.3, HBA 6, HBD 2, PSA 120.4, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)c2ccccc12
InChIKey: ICKWPPYMDARCKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.51, ALogP 4.67, HBA 4, HBD 0, PSA 34.47, QED 0.46
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O
InChIKey: SRLJDTUHNPUPHU-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]L-692884 binding to purified GPIIb/IIIa by silicate scintillation proximity assay(SPA)
Measurement: ED50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 501.7, ALogP 2.8, HBA 7, HBD 4, PSA 124.6, QED 0.35
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C1CCCCC1
InChIKey: QGSXNUMUNVVREL-XUTJKUGGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 466.5, ALogP 5.76, HBA 3, HBD 1, PSA 35.58, QED 0.58
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1cccs1
InChIKey: KJOFXQKVGTXQTK-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 466.48, ALogP 5.56, HBA 4, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): O=C(NC1CCC(CCN2CCN(c3ccccc3)CC2)CC1)C1CCCCC1
InChIKey: XOMRUHWGUJNGLC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 397.61, ALogP 4.45, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): COc1ccc2c(O)c(C(c3cccc(NS(=O)(=O)c4cn(C)cn4)c3)C3CC3)c(=O)oc2c1
InChIKey: FVCKWPQMLLACPQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.53, ALogP 3.58, HBA 8, HBD 2, PSA 123.66, QED 0.39
Compound (SMILES): COc1ccc2c(O)c(C(c3cccc(NS(=O)(=O)c4ccc(C#N)cc4)c3)C3CC3)c(=O)oc2c1
InChIKey: PXMJLFGIXDKOBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.55, ALogP 4.72, HBA 7, HBD 2, PSA 129.63, QED 0.35
Compound (SMILES): COc1ccc2c(O)c(C(c3cccc(NS(=O)(=O)c4cccc5cccnc45)c3)C3CC3)c(=O)oc2c1
InChIKey: VIWOOVZGEDFUGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.59, ALogP 5.4, HBA 7, HBD 2, PSA 118.73, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(C)C)C(=O)O
InChIKey: NFWQZSLSBTWRGP-URQAAJBBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 954.14, ALogP -1.48, HBA 12, HBD 12, PSA 357.55, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIKey: HZLCGUXUOFWCCN-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.56, ALogP 4.85, HBA 4, HBD 4, PSA 132.13, QED 0.21
Compound (SMILES): CS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O
InChIKey: HGYIWRMPHPLVET-AWEZNQCLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]L-692884 binding to purified GPIIb/IIIa by silicate scintillation proximity assay(SPA)
Measurement: ED50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 459.62, ALogP 1.63, HBA 7, HBD 4, PSA 124.6, QED 0.45
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccccc3)CC2)CC1)C1CCCCC1
InChIKey: XOMRUHWGUJNGLC-AFARHQOCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 397.61, ALogP 4.45, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1ccccc1
InChIKey: IBNGPFLSWWZTBJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 460.45, ALogP 5.49, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(Br)c(c1)CN1CCC(NCc3cncn3C2)C1=O
InChIKey: OUQYWOOMZNKZCC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum.
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 478.35, ALogP 3.56, HBA 6, HBD 1, PSA 83.18, QED 0.53
Compound (SMILES): O=C(O)c1ccccc1C(=O)O
InChIKey: XNGIFLGASWRNHJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 166.13, ALogP 1.08, HBA 2, HBD 2, PSA 74.6, QED 0.69
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: AJPKIPJBVMYDNN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 533.65, ALogP 5.16, HBA 7, HBD 2, PSA 114.43, QED 0.29
Compound (SMILES): c1cc(CCCc2c[nH]cn2)ccn1
InChIKey: UKKROAMTGBMPKN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 187.25, ALogP 1.98, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): c1ccc(CCCc2c[nH]cn2)nc1
InChIKey: ZHNFWWBRAOLLMM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 187.25, ALogP 1.98, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: KRKCYEQJGKMBKL-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 556.13, ALogP 3.71, HBA 7, HBD 4, PSA 124.6, QED 0.3
Compound (SMILES): CCN(CC)Cc1ccc(/C=C/c2ccccc2C(=O)NC(Cc2ccccc2)C(N)=O)cc1
InChIKey: UABYWVBODUFLHL-VHEBQXMUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 455.6, ALogP 4.53, HBA 3, HBD 2, PSA 75.43, QED 0.42
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: HHKDFYRBBJFURY-QESAQDPVSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 548.69, ALogP 0.48, HBA 7, HBD 6, PSA 194.74, QED 0.15
Compound (SMILES): CCOC(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: WEAHFODXINKIKT-SFIUMABJSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 684.8, ALogP 0.05, HBA 9, HBD 6, PSA 250.63, QED 0.05
Compound (SMILES): CCOC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: DTVUNGVLCHTUFC-UHCVVMIDSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 670.77, ALogP -0.04, HBA 8, HBD 7, PSA 261.63, QED 0.06
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2ncccc2C(=O)NC(Cc2ccccc2)C(N)=O)cc1
InChIKey: OXQKFIHVHFGYRB-CCEZHUSRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 428.54, ALogP 3.14, HBA 4, HBD 2, PSA 88.32, QED 0.55
Compound (SMILES): CCCCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
InChIKey: XLOSXPIJNUVWSC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma gondii (Tg)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 372.51, ALogP 4.37, HBA 6, HBD 2, PSA 96.28, QED 0.54
Compound (SMILES): NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1/C=C/c1cccc2ccccc12
InChIKey: AODZHARIGFCGAC-ISLYRVAYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 420.51, ALogP 4.84, HBA 2, HBD 2, PSA 72.19, QED 0.42
Compound (SMILES): CCCCC(NC(=O)c1ccccc1/C=C/c1ccc(CN(C)C)cc1)C(N)=O
InChIKey: PVEWYPRSIGWUAA-FOCLMDBBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 393.53, ALogP 3.69, HBA 3, HBD 2, PSA 75.43, QED 0.6
Compound (SMILES): Cc1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: JMVUOXLBVAOZCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 415.47, ALogP 2.73, HBA 7, HBD 2, PSA 114.43, QED 0.64
Compound (SMILES): O=c1cc(C(CC2CC2)CC2CC2)oc(O)c1C(c1cccc(NS(=O)(=O)c2ccccc2)c1)C1CC1
InChIKey: VFFLYJLYWKMAOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 519.66, ALogP 6.37, HBA 5, HBD 2, PSA 96.61, QED 0.31
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1
InChIKey: LPHRVZPLNGRXOZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human cloned alpha-1B-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 8.04 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.97, ALogP 2.58, HBA 8, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](Cc3ccccc3)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: IOAZQBRQOPSGMR-IADCTJSHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonistic activity against muscarinic M1 receptor
Measurement: Ki > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 579.71, ALogP 6.1, HBA 5, HBD 0, PSA 52.57, QED 0.35
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](CCC(F)(F)F)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: YBVNHKQEBNISKG-CYFREDJKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against Muscarinic acetylcholine receptor M2
Measurement: Ki > 6700 nM (pChEMBL 5.173999786376953)
Descriptors: MW 585.64, ALogP 6.2, HBA 5, HBD 0, PSA 52.57, QED 0.38
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](CC3CC3)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: JBVORPHTFJNKFO-FNZWTVRRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonistic activity against muscarinic M1 receptor
Measurement: Ki = 1894 nM (pChEMBL 5.71999979019165)
Descriptors: MW 543.68, ALogP 5.65, HBA 5, HBD 0, PSA 52.57, QED 0.47
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)C2CC2)c(=O)o1
InChIKey: UDNCOTKJZZVWPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 580.71, ALogP 6.97, HBA 6, HBD 2, PSA 109.5, QED 0.18
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)NCCCNCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1
InChIKey: IOLDDENZPBFBHV-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P39040
Assay: Inhibition of Crithidia fasciculata free trypanothione reductase
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 530.67, ALogP 2.05, HBA 8, HBD 8, PSA 163.18, QED 0.1
Compound (SMILES): COc1ccc2c(O)c(C(c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)C3CC3)c(=O)oc2c1
InChIKey: JPNYRBVKJYFOBV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.53, ALogP 4.99, HBA 6, HBD 2, PSA 105.84, QED 0.35
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: IOWGBMSSVZVFKH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human cloned alpha-1B-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 3.95 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.01, ALogP 3.55, HBA 8, HBD 1, PSA 79.7, QED 0.48
Compound (SMILES): CC(=O)c1c(-c2ccccc2)nn(C)c(=O)c1NCCN1CCN(c2ccccc2Cl)CC1
InChIKey: LZZIGVORZVSTNT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human cloned alpha-1B-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 465.99, ALogP 3.54, HBA 7, HBD 1, PSA 70.47, QED 0.54
Compound (SMILES): CCC(CCOCCOC)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: SMABGRXWDGFPEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 545.66, ALogP 3.97, HBA 9, HBD 2, PSA 132.89, QED 0.29
Compound (SMILES): CC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: BQIFXNSKBXZEIQ-CYFREDJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonistic activity against muscarinic M1 receptor
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 517.64, ALogP 5.26, HBA 5, HBD 0, PSA 52.57, QED 0.54
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)nn(C)c(=O)c1NCCN1CCN(c2ccccc2OC)CC1
InChIKey: WWXDGSCJMHTQQR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human cloned alpha-1B-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 475.59, ALogP 3.28, HBA 8, HBD 1, PSA 79.7, QED 0.48
Compound (SMILES): Cc1cc2cc(Nc3ccnc4cc(-c5ccc(CN(C)CCO)cc5)sc34)ccc2[nH]1
InChIKey: CIAUVJBQJHPXQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.59, ALogP 5.92, HBA 5, HBD 3, PSA 64.18, QED 0.29
Compound (SMILES): c1cc(Nc2ccc3[nH]ccc3c2)c2sc(-c3ccc(CN4CCOCC4)cc3)cc2n1
InChIKey: JCKSFAJUCQVQOF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.57, ALogP 6.02, HBA 5, HBD 2, PSA 53.18, QED 0.35
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCNc2cc(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: BJGCUGXZSIBUBN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human cloned alpha-1B-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 453.97, ALogP 3.34, HBA 7, HBD 1, PSA 62.63, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCNc2cc(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: CYGUSDVXGIEDMH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human cloned alpha-1B-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.53, ALogP 2.69, HBA 7, HBD 1, PSA 62.63, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1
InChIKey: LQABNCQTZIOQJK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human cloned alpha-1B-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 49.08 nM (pChEMBL 7.309999942779541)
Descriptors: MW 461.99, ALogP 2.97, HBA 8, HBD 1, PSA 79.7, QED 0.45
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1Br
InChIKey: FOGSSEYMMHPPFH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 386.05, ALogP 3.85, HBA 4, HBD 1, PSA 72.2, QED 0.87
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: HMBFXHIQISYDKM-RXVVDRJESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of binding affinity to muscarinic receptor M2
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 503.61, ALogP 4.87, HBA 5, HBD 0, PSA 52.57, QED 0.6
Compound (SMILES): CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: MUKZHIVHSTYUKP-KHUIQGCPSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II for 5 hr
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 659.75, ALogP -0.71, HBA 8, HBD 8, PSA 277.42, QED 0.06
Compound (SMILES): COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: CNPVJJQCETWNEU-CYFREDJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonistic activity against muscarinic M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 533.64, ALogP 4.5, HBA 6, HBD 0, PSA 61.8, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: NAYUKRZMBPSGCB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human cloned alpha-1B-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 20.28 nM (pChEMBL 7.690000057220459)
Descriptors: MW 475.59, ALogP 3.28, HBA 8, HBD 1, PSA 79.7, QED 0.38
Compound (SMILES): COc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)c4cccs4)CC3)CC2)c1
InChIKey: CNMSAIQUKYYMGN-MXVIHJGJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 427.61, ALogP 4.26, HBA 5, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CC[C@H]2CC[C@H](NC(=O)c3cccs3)CC2)CC1
InChIKey: LZEJCTIJSMQOTB-MXVIHJGJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 427.61, ALogP 4.26, HBA 5, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): O=c1c2cc(O)ccc2oc2c1oc1ccc(O)cc12
InChIKey: SDWOHEDVWORTJF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha(ERalpha)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.51
Compound (SMILES): Cc1cc2cc(Nc3ccnc4cc(-c5ccc(CNCCN6CCNCC6)cc5)sc34)ccc2[nH]1
InChIKey: MEAHQSFATRAJHG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 496.68, ALogP 5.49, HBA 6, HBD 4, PSA 68.01, QED 0.21
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)C2CC2)c(=O)o1
InChIKey: SEUIMKBYBKTVTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 564.1, ALogP 7.08, HBA 5, HBD 2, PSA 96.61, QED 0.21
Compound (SMILES): O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1cccs1
InChIKey: KJOFXQKVGTXQTK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 466.48, ALogP 5.56, HBA 4, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): O=C(NC1CCC(CCN2CCN(c3ccccc3)CC2)CC1)c1cccs1
InChIKey: CEJURZXMIYUTSE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.59, ALogP 4.25, HBA 4, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): CCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O
InChIKey: PWZALNZYZAMBJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation of reporter assay by human Peroxisome proliferator activated receptor alpha in CV-1 cells
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 471.55, ALogP 6.13, HBA 5, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): O=c1c2ccccc2oc2c1oc1cc(O)ccc12
InChIKey: RZHHVKKRRILLMX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha(ERalpha)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 252.22, ALogP 3.4, HBA 4, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): O=c1c2ccc(O)cc2oc2c1oc1ccccc12
InChIKey: VWSGLNOBPMOAFE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha(ERalpha)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 252.22, ALogP 3.4, HBA 4, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): CC(C)C[C@@H](N)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: PDGQBIYMLALKTR-WHOHXGKFSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43895
Assay: Inhibition against membrane bound monkey aminopeptidase P
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 328.41, ALogP -1.3, HBA 5, HBD 4, PSA 138.75, QED 0.46
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cccc(C(c3c(O)cc(C(CC4CC4)CC4CC4)oc3=O)C3CC3)c2)c1
InChIKey: IMXXWUHDQINZEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 523.66, ALogP 5.11, HBA 7, HBD 2, PSA 114.43, QED 0.36
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(F)cc2F)c[nH]c2nncc1-2
InChIKey: HEFHQIBQGOCQAF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 349.31, ALogP 3.74, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2cc(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: OKNLSDNUZNHITO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human cloned alpha-1B-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 433.56, ALogP 3.08, HBA 7, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): N#Cc1cc(O)cc2c1oc1c(=O)c3c(O)cc(O)cc3oc12
InChIKey: QEYCREGAQQWASU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha(ERalpha)
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 309.23, ALogP 2.68, HBA 7, HBD 3, PSA 127.83, QED 0.46
Compound (SMILES): CCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
InChIKey: QADNSFBOAKKJRW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma gondii (Tg)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 316.41, ALogP 2.81, HBA 6, HBD 2, PSA 96.28, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XUHSSOLDKHJITJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.78, ALogP 2.55, HBA 4, HBD 2, PSA 88.16, QED 0.91
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccs1)C(=O)O)c1cc2sc(CCC3CCNCC3)cc2s1
InChIKey: WVUZBVPGGBTRTK-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 527.72, ALogP 3.12, HBA 8, HBD 4, PSA 124.6, QED 0.32
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2sc(CCC3CCNCC3)cc2s1
InChIKey: NUWUKVFQPXUSBR-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 521.69, ALogP 3.06, HBA 7, HBD 4, PSA 124.6, QED 0.33
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1)C(=O)O
InChIKey: KFNHSIQLBWLFMH-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 501.7, ALogP 2.8, HBA 7, HBD 4, PSA 124.6, QED 0.35
Compound (SMILES): N#Cc1cc(O)cc2c1oc1c(=O)c3ccc(O)cc3oc12
InChIKey: VOVCYYMRPPLKKR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha(ERalpha)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 293.23, ALogP 2.98, HBA 6, HBD 2, PSA 107.6, QED 0.52
Compound (SMILES): CCCc1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: AHSQZQWEKNDRIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 443.53, ALogP 3.37, HBA 7, HBD 2, PSA 114.43, QED 0.55
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)-c1ccccc1N1CCC(NCc3cncn3C2)C1=O
InChIKey: BDXLTTUQHGMFEE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 461.53, ALogP 4.47, HBA 6, HBD 1, PSA 83.18, QED 0.42
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccccc3)CC2)CC1
InChIKey: WDHYFDZSQKSUCX-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 329.49, ALogP 2.89, HBA 3, HBD 1, PSA 35.58, QED 0.9