lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CN1CCCN(CCn2ccc3ccc(Br)cc32)CC1
InChIKey: POBUDYYXFDGRFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 378.36, ALogP 4.07, HBA 3, HBD 0, PSA 11.41, QED 0.78
Compound (SMILES): CC(C)N1CCCN(CCn2ccc3ccc(Br)cc32)CC1
InChIKey: RUDHYRPOBDFCBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 364.33, ALogP 3.82, HBA 3, HBD 0, PSA 11.41, QED 0.82
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3cc4ccccc4s3)[C@@H]1C2
InChIKey: GIHOJCISDSHMKO-XQEBCRAASA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 425.59, ALogP 5.88, HBA 3, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): CCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(C(=N)N)CC1
InChIKey: IHQPCHUOIIOZNN-UXHICEINSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 492.65, ALogP 0.25, HBA 5, HBD 4, PSA 148.69, QED 0.29
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H]1[C@@H](C/C=C/CCCC(=O)O)C[C@H]2C[C@@H]1C2(C)C
InChIKey: HCDBZZKFCJHMGO-FSHZOAMPSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.53, ALogP 5.01, HBA 2, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): N=C(N)N1CCC(OCC[C@@H]2CCCCN2C(=O)[C@H](CC(=O)O)NC2CCCCCC2)CC1
InChIKey: LCCSPLBHNLGJIP-FPOVZHCZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 465.64, ALogP 2.29, HBA 5, HBD 4, PSA 131.98, QED 0.23
Compound (SMILES): O=[N+]([O-])[C@H]1C(c2ccccc2Br)C=CN(Cc2cccnc2)[C@@H]1c1ccc(O)c(O)c1
InChIKey: YSZZUTNFHHXGEX-ZPUYXXQXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 482.33, ALogP 4.76, HBA 6, HBD 2, PSA 99.73, QED 0.31
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)Cc1ccccc1O2)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: YFTCALDDQYKURH-RUZDIDTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 525.11, ALogP 5.6, HBA 4, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CC(O)c1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: SMDKOMCVXGUBNW-OEXUWWALSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 539.14, ALogP 5.61, HBA 4, HBD 1, PSA 60.85, QED 0.41
Compound (SMILES): O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cncnc1
InChIKey: YVWHUWDPZJFVCO-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human alpha V beta3
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 383.45, ALogP 2.27, HBA 6, HBD 3, PSA 117.1, QED 0.57
Compound (SMILES): O=C1CC(c2cccc(Br)c2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1cccnc1
InChIKey: WRIPAXVLFJYSSP-LQKDOSGMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 482.33, ALogP 4.45, HBA 5, HBD 1, PSA 96.57, QED 0.43
Compound (SMILES): O=c1oc(Oc2ccccc2)nc2ccccc12
InChIKey: HEUHCZWBJKOXNK-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 239.23, ALogP 2.98, HBA 4, HBD 0, PSA 52.33, QED 0.69
Compound (SMILES): C=CCOc1nc2ccccc2c(=O)o1
InChIKey: YXDVRUYLFGEDSW-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 203.2, ALogP 1.75, HBA 4, HBD 0, PSA 52.33, QED 0.71
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OCc1ccccc1
InChIKey: FBEKRJIKDMARPJ-RRFJBIMHSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 619.44 nM (pChEMBL 6.210000038146973)
Descriptors: MW 304.35, ALogP 0.82, HBA 4, HBD 3, PSA 101.65, QED 0.75
Compound (SMILES): CC(C)CCN(c1ccc(NCCC(C)O)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1
InChIKey: RMNBMSAPTRQBGL-BDTAHNRFSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Voltage Sensitive Calcium Channel (VSCC) using IMR-32 assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 571.85, ALogP 5.71, HBA 5, HBD 3, PSA 88.15, QED 0.28
Compound (SMILES): CC[C@@H](CCC1CCCCC1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: WEUWRQVKQNNAEK-INDMIFKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.5, ALogP 2.76, HBA 4, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): CCN(C1CCCCC1)[C@@H](CC(=O)O)C(=O)N1CCCCC1CCOC1CCN(C(=N)N)CC1
InChIKey: DDBOMQARYBPMBP-IAXKEJLGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 479.67, ALogP 2.63, HBA 5, HBD 3, PSA 123.19, QED 0.33
Compound (SMILES): CCCCCCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: OBZAQDJURYQWDV-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 312.41, ALogP 1.59, HBA 4, HBD 3, PSA 101.65, QED 0.56
Compound (SMILES): CN(C1CCCCCC1)[C@@H](CC(=O)O)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=N)N)CC1
InChIKey: DGFVROQLZQFXQN-UNMCSNQZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 479.67, ALogP 2.63, HBA 5, HBD 3, PSA 123.19, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC
InChIKey: UHFZIARRBCSJFR-SYRKVNKJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of binding [3H]U-69539 at Opioid receptor kappa 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1417.77
Compound (SMILES): N=C(N)N1CCC(OCCC2CCCCN2C(=O)[C@H](N)Cc2ccccc2)CC1
InChIKey: PANTUTJARLKRJF-ROPPNANJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 401.56, ALogP 1.7, HBA 4, HBD 3, PSA 108.67, QED 0.48
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCCCN)c(N)c1
InChIKey: BLBGRHKRQIFQMT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 301.4, ALogP 1.21, HBA 7, HBD 5, PSA 141.89, QED 0.4
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CS)Cc1ccccc1)C(=O)O
InChIKey: HNZBQOSYCFLCAE-QWHCGFSZSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 327.47, ALogP 2.1, HBA 4, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)O
InChIKey: HNZBQOSYCFLCAE-CHWSQXEVSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 327.47, ALogP 2.1, HBA 4, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): O=C(NCC1CCNCC1)[C@@H]1CC[C@H]2[C@@H](OCc3ccccc3)CCC(=O)N12.O=C(O)C(F)(F)F
InChIKey: VOGDRSTZUGLDAX-HBSNOMOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required for 50 percent inhibition of Prothrombin
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.51, ALogP 1.84, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc2cc3ccc(NC(=O)CCN(CC)CC)cc3nc2c1
InChIKey: FPJWQLFLSFLXOX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Ability to inhibit human telomerase in a modified cell-free TRAP assay using extracts from A2780 cell line
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 463.63, ALogP 4.73, HBA 5, HBD 2, PSA 77.57, QED 0.38
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NC)cc1S2(=O)=O
InChIKey: JDXPAXFFMADTJX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.38, ALogP 0.78, HBA 5, HBD 2, PSA 109.41, QED 0.7
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cccc(CNCCc5ccccc5)n4)nn23)no1
InChIKey: OFMWMEAHRFAGTQ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 491.56, ALogP 4.55, HBA 9, HBD 1, PSA 103.26, QED 0.29
Compound (SMILES): CC(C)CCN(c1ccc(NCCC(C)(C)C)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1
InChIKey: MILIRHYUPMTAKI-YTTGMZPUSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Voltage Sensitive Calcium Channel (VSCC) using IMR-32 assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 583.91, ALogP 7.38, HBA 4, HBD 2, PSA 67.92, QED 0.27
Compound (SMILES): CC(C)CCN(c1ccc(NCC2CCCCC2)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1
InChIKey: IQLHNTDXGDPVIG-UMSFTDKQSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Voltage Sensitive Calcium Channel (VSCC) using IMR-32 assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 595.92, ALogP 7.52, HBA 4, HBD 2, PSA 67.92, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)N1CCOCC1
InChIKey: XUVGKKLPOIPMLD-ZSXSBBPPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inactivation of purified HIV-1 protease in vitro
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 651.71, ALogP 4.31, HBA 7, HBD 2, PSA 123.27, QED 0.25
Compound (SMILES): CC[C@@H](CC1CCCCC1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: AQRGYVZHOSSLOY-WNRNVDISSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 352.48, ALogP 2.37, HBA 4, HBD 3, PSA 101.65, QED 0.65
Compound (SMILES): CC(C)CCN(c1ccc(N)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1
InChIKey: VFKMZDWOAHCUAR-MHZLTWQESA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Voltage Sensitive Calcium Channel (VSCC) using IMR-32 assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 499.74, ALogP 5.11, HBA 4, HBD 2, PSA 81.91, QED 0.46
Compound (SMILES): CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccc2c(c1)OCO2
InChIKey: ZSDCIRYNTCVTMF-GIGWZHCTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested for inhibition of human neutrophil elastase enzyme with a pre-incubation time of 0 min.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 564.68, ALogP 4.41, HBA 7, HBD 1, PSA 100.65, QED 0.45
Compound (SMILES): O=C(O)CCC1C(S)=Nc2ccccc21
InChIKey: XZFPVQIMSWHDCR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 221.28, ALogP 2.61, HBA 2, HBD 2, PSA 49.66, QED 0.77
Compound (SMILES): c1ccc(CCNCc2cccc(COc3nn4cnnc4c4ccccc34)n2)cc1
InChIKey: BIJSBGFZBOFOLQ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 410.48, ALogP 3.58, HBA 7, HBD 1, PSA 77.23, QED 0.39
Compound (SMILES): CCSCC[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)O
InChIKey: ZYBMHXFQTKTNOS-ZIAGYGMSSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 341.5, ALogP 2.49, HBA 4, HBD 3, PSA 66.4, QED 0.45
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3cc(F)ccc32)CC1
InChIKey: GUROZSUTVHXVSF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 473.53, ALogP 3, HBA 7, HBD 0, PSA 92.83, QED 0.51
Compound (SMILES): Cn1c(SSc2c(CCC(=O)O)c3ccccc3n2C)c(CCC(=O)O)c2ccccc21
InChIKey: YEQMSCNOXHUWHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 468.6, ALogP 5.5, HBA 6, HBD 2, PSA 84.46, QED 0.32
Compound (SMILES): COc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)C(=O)O)cc1
InChIKey: USBOCZIRMRDNKY-IEBWSBKVSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.57, ALogP 3.29, HBA 5, HBD 3, PSA 75.63, QED 0.49
Compound (SMILES): CCNc1ccc(-c2c(N)nc(N)nc2CC)cc1[N+](=O)[O-]
InChIKey: UPDDRRLHVVTNOD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 302.34, ALogP 2.21, HBA 7, HBD 3, PSA 132.99, QED 0.57
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)C2CCCCC2)c([N+](=O)[O-])c1
InChIKey: BVMBUIJRKDAMFJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.46, ALogP 3.55, HBA 7, HBD 2, PSA 124.2, QED 0.61
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N2CCCCC2)c(N=[N+]=[N-])c1
InChIKey: JMMIZYZOSYJKOV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 338.42, ALogP 3.8, HBA 6, HBD 2, PSA 129.82, QED 0.5
Compound (SMILES): CC(NCCc1ccccc1)c1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1
InChIKey: IVJMPNWKSHRNIF-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 492.51, ALogP 5.16, HBA 7, HBD 1, PSA 77.23, QED 0.32
Compound (SMILES): CC(C)C(=O)N1CCC(CNc2nc3c(s2)CCOc2cc(Cl)c(F)cc2-3)CC1
InChIKey: WXDHNXWCWJELMC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 437.97, ALogP 4.84, HBA 5, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): CC(C)C(=O)N1CCC(CNc2nc3c(s2)CCOc2cc(F)c(Cl)cc2-3)CC1
InChIKey: KWHMTCOTSKCECT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 437.97, ALogP 4.84, HBA 5, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): CC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: FIKYUYWVOVLHRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 239.25, ALogP 0.42, HBA 4, HBD 0, PSA 71.52, QED 0.75
Compound (SMILES): CC(C)CCN(c1ccc(NCc2ccccn2)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1
InChIKey: QMDYJQBTCSAHBJ-XIFFEERXSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Voltage Sensitive Calcium Channel (VSCC) using IMR-32 assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 590.86, ALogP 6.54, HBA 5, HBD 2, PSA 80.81, QED 0.29
Compound (SMILES): CC(C)CCN(c1ccc(NCc2ccc(N(C)C)cc2)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1
InChIKey: ZAIAXAOQBPUDGF-BHVANESWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Voltage Sensitive Calcium Channel (VSCC) using IMR-32 assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 632.94, ALogP 7.21, HBA 5, HBD 2, PSA 71.16, QED 0.24
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C(=O)NCCCc2ccccc2)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: KNGLADHTGDOMKM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against leukotriene D4 receptor in [3H]LTD4 binding assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 722.86, ALogP 7.35, HBA 8, HBD 3, PSA 144.83, QED 0.11
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C(=O)N(c2ccccc2)c2ccccc2)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: RDGKKFKLHXCLSB-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against leukotriene D4 receptor in [3H]LTD4 binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 756.88, ALogP 8.97, HBA 8, HBD 2, PSA 136.04, QED 0.14
Compound (SMILES): O=C1Nc2ccc(F)c3c(SCCO)cc(-c4ccc[nH]4)c1c23
InChIKey: MIFAIQVSQMDIEY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 328.37, ALogP 3.62, HBA 3, HBD 3, PSA 65.12, QED 0.64
Compound (SMILES): CN1C(=S)C(CC(=O)O)c2ccccc21
InChIKey: MGQMNRPORBTSDW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.28, ALogP 2.02, HBA 2, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): O=C(O)CC1C(S)=Nc2ccccc21
InChIKey: KTIODNZPIYCZSR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 207.25, ALogP 2.22, HBA 2, HBD 2, PSA 49.66, QED 0.73
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)[C@@H](C)[C@H](N)[C@H]1NC(C)=O
InChIKey: MYLKRBMLLOGEBS-NGSVMEPUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 298.38, ALogP 1.05, HBA 4, HBD 3, PSA 101.65, QED 0.68
Compound (SMILES): CC(Cc1ccccc1)Cn1ccnc1S
InChIKey: JYBWZLBTFXBWSV-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibition of Dopamine beta hydroxylase.
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 232.35, ALogP 3.05, HBA 3, HBD 1, PSA 17.82, QED 0.8
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2cc3ccc(NC(=O)CCN4CCCCC4)cc3nc2c1
InChIKey: LOWHFCSBBFGECH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Ability to inhibit human telomerase in a modified cell-free TRAP assay using extracts from A2780 cell line
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 487.65, ALogP 5.02, HBA 5, HBD 2, PSA 77.57, QED 0.44
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N2CCN(C)CC2)cc1
InChIKey: UEPYUCODFMTJSS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 312.42, ALogP 1.62, HBA 6, HBD 2, PSA 84.3, QED 0.9
Compound (SMILES): COc1ccc2c(c1)oc(=O)n2C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: UPBBTGBTRMORRK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 485.56, ALogP 2.86, HBA 8, HBD 0, PSA 102.06, QED 0.47
Compound (SMILES): COC(=O)Cc1c(SSSc2[nH]c3ccccc3c2CC(=O)OC)[nH]c2ccccc12
InChIKey: HQPKCMPXXDIADR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 472.61, ALogP 5.53, HBA 7, HBD 2, PSA 84.18, QED 0.26
Compound (SMILES): O=C1C=C(Nc2ccccc2)C(=O)c2ccccc21
InChIKey: OPECBHGHSFBITB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 249.27, ALogP 3.06, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): CNC(=O)c1ccc2c(c1)Sc1ccccc1O2
InChIKey: FRUDSCVAIIXRKU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 257.31, ALogP 3.3, HBA 3, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2C(=O)C[C@]2(C)C(c3cccnc3)=CCC12
InChIKey: QOEXTXXKOOEPKU-NVBQGHFNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 361.49, ALogP 4.79, HBA 3, HBD 0, PSA 47.03, QED 0.72
Compound (SMILES): C[C@]12CCC(Oc3c(F)c(F)c(C(F)(F)F)c(F)c3F)=CC1=CCC1C2CC[C@]2(C)C(c3cccnc3)=CCC12
InChIKey: PGWGMGMOYSIIIL-KAWYOIJUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.56, ALogP 9.19, HBA 2, HBD 0, PSA 22.12, QED 0.27
Compound (SMILES): COc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc(F)c1F
InChIKey: MFEARMWUWKRDRV-BQQUOAEZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 454.49, ALogP 5.78, HBA 4, HBD 1, PSA 47.28, QED 0.54
Compound (SMILES): c1ccc(CCNCc2cccc(COc3nn4c(C5CC5)nnc4c4ccccc34)n2)cc1
InChIKey: DNSRWZBFBUGUMA-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 450.55, ALogP 4.46, HBA 7, HBD 1, PSA 77.23, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)C(C)C)CC3)sc1CCO2
InChIKey: WGLNVHKYHOJDNU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.56, ALogP 4.36, HBA 5, HBD 1, PSA 54.46, QED 0.83
Compound (SMILES): CC(C)CCN(c1ccc(O)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1
InChIKey: WJWDMIZESSVZJW-MHZLTWQESA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Voltage Sensitive Calcium Channel (VSCC) using IMR-32 assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 500.73, ALogP 5.24, HBA 4, HBD 2, PSA 76.12, QED 0.49
Compound (SMILES): O=C1Nc2ccc(F)c3c(SC[C@@H]4CCCN4)cc(-c4ccc[nH]4)c1c23
InChIKey: DNXLFICBXNMUNW-NSHDSACASA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 367.45, ALogP 4.38, HBA 3, HBD 3, PSA 56.92, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)NCCNc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIKey: HUUYQUKEWGQKGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 410.45, ALogP 4.48, HBA 4, HBD 4, PSA 95.25, QED 0.47
Compound (SMILES): CCCCC(=O)N1CCC(CNc2nc3c(s2)CCOc2cc(F)c(Cl)cc2-3)CC1
InChIKey: SNTLQYOJLGOESX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452, ALogP 5.38, HBA 5, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): CC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: GMCCBRBEVQXKMD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 373.5, ALogP 4.11, HBA 4, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C(=O)N(C)c2ccccc2)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: OJONTCWKNABMRJ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against leukotriene D4 receptor in [3H]LTD4 binding assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 694.81, ALogP 7.26, HBA 8, HBD 2, PSA 136.04, QED 0.17
Compound (SMILES): CCN(CC)C(=O)n1cc(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(NC(=O)OC3CCCC3)ccc21
InChIKey: SPYHMXOSUDSJKQ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against leukotriene D4 receptor in [3H]LTD4 binding assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 660.79, ALogP 6.47, HBA 8, HBD 2, PSA 136.04, QED 0.2
Compound (SMILES): CC(CCn1ccnc1S)c1ccccc1
InChIKey: GCIDEDGKOLDYKW-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibition of Dopamine beta hydroxylase.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 232.35, ALogP 3.37, HBA 3, HBD 1, PSA 17.82, QED 0.8
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N2CCNCC2)cc1
InChIKey: XGAUQOCGQYNEJJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 298.39, ALogP 1.28, HBA 6, HBD 3, PSA 93.09, QED 0.79
Compound (SMILES): CC(=O)n1cc([C@H]2C[C@@]23N=C(c2ccccc2)OC3=O)c2ccccc21
InChIKey: COXOBFSHHBLWJW-DYESRHJHSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Compound was evaluated for inhibitory activity against herpes simplex type 2 protease (HSV-2 pr).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 344.37, ALogP 3.53, HBA 5, HBD 0, PSA 60.66, QED 0.67
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc2cc3ccc(NC(=O)CCN4CCOCC4)cc3nc2c1
InChIKey: PKCWQSROJQAQMV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Ability to inhibit human telomerase in a modified cell-free TRAP assay using extracts from A2780 cell line
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.59, ALogP 2.71, HBA 7, HBD 2, PSA 96.03, QED 0.47
Compound (SMILES): CN(C)CCC(=O)Nc1ccc2cc3ccc(NC(=O)CCN(C)C)cc3nc2c1
InChIKey: DALVTFLIYKCFIO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Ability to inhibit human telomerase in a modified cell-free TRAP assay using extracts from A2780 cell line
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 407.52, ALogP 3.17, HBA 5, HBD 2, PSA 77.57, QED 0.56
Compound (SMILES): N#Cc1ccc2c(c1)Oc1ccccc1S2(=O)=O
InChIKey: HVPFGFYZDCUAAK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 257.27, ALogP 2.5, HBA 4, HBD 0, PSA 67.16, QED 0.62
Compound (SMILES): CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1O2
InChIKey: DTRJAVKBQLSGJE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 289.31, ALogP 1.98, HBA 4, HBD 1, PSA 72.47, QED 0.74
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CS)CCc1ccccc1)C(=O)O
InChIKey: XZJCTWVYKRGLQJ-ZIAGYGMSSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 341.5, ALogP 2.49, HBA 4, HBD 3, PSA 66.4, QED 0.57
Compound (SMILES): C[C@]12CCC=CC1=CCC1C2CC[C@]2(C)C(c3cccnc3)=CCC12
InChIKey: LAZGFPQCCUTDPH-VYAPPMEMSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 331.5, ALogP 6.2, HBA 1, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): Fc1ccc(CCNCc2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)cc1
InChIKey: GFFBTOWMJLNYMI-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 496.47, ALogP 4.74, HBA 7, HBD 1, PSA 77.23, QED 0.25
Compound (SMILES): NCCSc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIKey: GJWREBSBNVGINK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 327.38, ALogP 3.59, HBA 3, HBD 3, PSA 70.91, QED 0.64
Compound (SMILES): CCCCC(=O)N1CCC(CNc2nc3c(s2)CCOc2cc(F)c(F)cc2-3)CC1
InChIKey: LLQAGYGMFZYKPU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 435.54, ALogP 4.86, HBA 5, HBD 1, PSA 54.46, QED 0.7
Compound (SMILES): COc1cccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: NBUSWHDRSYSCKC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 324.39, ALogP 2.14, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): Cc1c(CNc2ccc(Br)cc2)cnc2nc(N)nc(N)c12
InChIKey: XPCJHZXMQUMYFF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc)
Measurement: IC50 = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 359.23, ALogP 2.87, HBA 6, HBD 3, PSA 102.74, QED 0.66
Compound (SMILES): Cc1c(CNc2cccc(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: MOIOQFQHLYFHRU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 314.78, ALogP 2.76, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): CCCN1CCC(c2cccnc2)C1
InChIKey: UIWBBOCIFDQWIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor expressed in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 190.29, ALogP 2.28, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): CCCN1CCC(c2cccc(S(C)(=O)=O)c2)C1
InChIKey: RJYDYJIGFDPBRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor expressed in CHO-K1 cells
Measurement: Ki = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 267.39, ALogP 2.29, HBA 3, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2noc3cc(F)ccc23)CC1
InChIKey: LIWHOEWNGHFGGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 421.47, ALogP 3.86, HBA 5, HBD 1, PSA 81.59, QED 0.68
Compound (SMILES): O=C(O)Cc1c(SSSc2[nH]c3ccccc3c2CC(=O)O)[nH]c2ccccc12
InChIKey: LYVWHGOHXVDLCI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 444.56, ALogP 5.35, HBA 5, HBD 4, PSA 106.18, QED 0.27
Compound (SMILES): COC(=O)Cc1c(Sc2c(CC(=O)OC)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: CMDIHELBUWPKKZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.53, ALogP 4.25, HBA 7, HBD 0, PSA 62.46, QED 0.42
Compound (SMILES): O=[N+]([O-])[C@H]1C(c2ccccc2Br)CCN(Cc2cccnc2)[C@@H]1c1ccc(O)cc1
InChIKey: INEZMESPIHIHHF-LQKDOSGMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 > 310 nM (pChEMBL 6.508999824523926)
Descriptors: MW 468.35, ALogP 4.93, HBA 5, HBD 1, PSA 79.5, QED 0.42
Compound (SMILES): O=C1CC(c2ccccc2Br)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)c(O)c2)N1Cc1cccnc1
InChIKey: WWFSTTKCQATYGJ-FCRIIEAOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 498.33, ALogP 4.16, HBA 6, HBD 2, PSA 116.8, QED 0.31
Compound (SMILES): CN(C[C@@H](CCN1CCC(Cc2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: HRLAPQOFHQTVEC-HHHXNRCGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 650.13 nM (pChEMBL 6.190000057220459)
Descriptors: MW 511.13, ALogP 6.09, HBA 3, HBD 0, PSA 40.62, QED 0.33
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: ZYLBZJKJNAYAFU-AVGNSLFASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity in human whole blood (HWB) elastase
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 423.43, ALogP 1.63, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): Oc1cc(C2CCNCC2)on1
InChIKey: YYOYGSTYWVHCJR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 168.2, ALogP 0.85, HBA 4, HBD 2, PSA 58.29, QED 0.65
Compound (SMILES): CCCCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(OC)cc2-3)CC1
InChIKey: CFYUCXPRELDJBO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.59, ALogP 4.59, HBA 6, HBD 1, PSA 63.69, QED 0.7
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: UDLXKQIXEQMPBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Potency against human 5-hydroxytryptamine 1A receptor expressed in CHO cells (experiment 1)
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.5, ALogP 1.42, HBA 7, HBD 0, PSA 79.39, QED 0.73
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: MNGOGZQMMAJHCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Potency against human 5-hydroxytryptamine 1A receptor expressed in CHO cells (experiment 1)
Measurement: EC50 = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 421.5, ALogP 2.66, HBA 6, HBD 0, PSA 62.32, QED 0.53
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: SQGUDQSORCIZRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]2-(di-N-propylamino)-8-hydroxytetralin binding to 5-HT1A receptor of rat frontal cortex homogenates
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 393.44, ALogP 1.88, HBA 6, HBD 0, PSA 62.32, QED 0.74
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccc(F)cc1
InChIKey: FUJSCJDKCCXQSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Potency against human 5-hydroxytryptamine 1A receptor expressed in CHO cells (experiment 1)
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 413.49, ALogP 2.93, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1c[nH]c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: FJVVJMGKCIJNGX-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against leukotriene D4 receptor in [3H]LTD4 binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 561.66, ALogP 5.69, HBA 6, HBD 3, PSA 126.59, QED 0.25
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(Cl)cc1
InChIKey: FSHOAPBVJOOOBU-VJTSUQJLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.93, ALogP 6.14, HBA 3, HBD 1, PSA 38.05, QED 0.55
Compound (SMILES): CCOc1nc2c(Cl)ccc(Cl)c2c(=O)o1
InChIKey: MTCHUPSYKUKIOI-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 260.08, ALogP 2.89, HBA 4, HBD 0, PSA 52.33, QED 0.83
Compound (SMILES): CCOc1nc2cccc(CC)c2c(=O)o1
InChIKey: GQODVGKEVQQEND-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 0.04266 nM (pChEMBL 10.369999885559082)
Descriptors: MW 219.24, ALogP 2.15, HBA 4, HBD 0, PSA 52.33, QED 0.79
Compound (SMILES): Cn1nc(C2=CCN(CCC3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21
InChIKey: MWMKLQFOQVUILF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 434.52, ALogP 3.6, HBA 5, HBD 1, PSA 73.38, QED 0.67
Compound (SMILES): CCOc1nc2cccc(Cl)c2c(=O)o1
InChIKey: IKBJPGAZNDONQO-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 225.63, ALogP 2.24, HBA 4, HBD 0, PSA 52.33, QED 0.79
Compound (SMILES): CCOc1nc2cccc(C)c2c(=O)o1
InChIKey: RXRDLQPDTPLKJM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 0.1148 nM (pChEMBL 9.9399995803833)
Descriptors: MW 205.21, ALogP 1.9, HBA 4, HBD 0, PSA 52.33, QED 0.75
Compound (SMILES): Fc1ccccc1CCNCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1
InChIKey: TWYWSCBOVWTURP-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 496.47, ALogP 4.74, HBA 7, HBD 1, PSA 77.23, QED 0.25
Compound (SMILES): O=C(NCC1CCNCC1)[C@@H]1CC[C@H]2[C@@H](OCc3ccccc3)C[C@H](O)C(=O)N12.O=C(O)C(F)(F)F
InChIKey: GJSMYBXVZGIANE-NAACWRBGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required for 50 percent inhibition of Prothrombin
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.51, ALogP 0.81, HBA 5, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): NCc1ccc(CNC(=O)[C@@H]2CC[C@H]3[C@@H](OCc4ccccc4)CCC(=O)N23)cc1.O=C(O)C(F)(F)F
InChIKey: DEGXXISEQDPSGH-SGIIKHNDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required for 50 percent inhibition of Prothrombin
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.51, ALogP 2.5, HBA 4, HBD 2, PSA 84.66, QED 0.74
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2c1cccnc1
InChIKey: MXMFCEUTOXUVHB-GOVWGFSTSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 351.53, ALogP 5.49, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): Sc1nccn1CCCc1ccccc1
InChIKey: AZIJNFYCGXLNJT-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibition of Dopamine beta hydroxylase.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.32, ALogP 2.8, HBA 3, HBD 1, PSA 17.82, QED 0.78
Compound (SMILES): O=C(N[C@H]1CC[C@H](CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1)C1CC1
InChIKey: FFWITCRFOHKGPC-PPUGGXLSSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 413.56, ALogP 4.93, HBA 4, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): O=C(C1CC1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: JKSIEMQKIOPEEN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.54, ALogP 4.5, HBA 4, HBD 1, PSA 45.23, QED 0.82