lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: PZEAJTAVRYLBTK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.
Measurement: IC50 = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 271.4, ALogP 3.54, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: CWQFCYGEJDNLMH-DOTOQJQBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding inhibition against opioid receptor kappa of guinea pig was determined using [3H]ethylketocyclazocine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.28, ALogP 4.13, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)c1ccc(F)cc1
InChIKey: WKGBEIYDAYWXTO-DOTOQJQBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding inhibition against opioid receptor kappa of guinea pig was determined using [3H]ethylketocyclazocine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.38, ALogP 2.96, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
InChIKey: FIAFUQMPZJWCLV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 1297.3
Compound (SMILES): CCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2N(CC1CC1)C(=O)c1ccc(Br)cc1
InChIKey: CFDWVOCCPAMIBO-PZJWPPBQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding inhibition against opioid receptor kappa of guinea pig was determined using [3H]ethylketocyclazocine
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 405.38, ALogP 4.71, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)CCc1ccccc1
InChIKey: MFFYUKOUECKTPR-PKOBYXMFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding inhibition against opioid receptor kappa of guinea pig was determined using [3H]ethylketocyclazocine
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.45, ALogP 3.14, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: OVCDSSHSILBFBN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide substrate by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): N=C(N)c1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: ZCGAZJGHUJYERE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.43, ALogP 2.23, HBA 9, HBD 3, PSA 149.93, QED 0.29
Compound (SMILES): CCCCOP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCCCC
InChIKey: HYGDDAZDWVFISI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 525.54, ALogP 2.75, HBA 8, HBD 5, PSA 185.42, QED 0.09
Compound (SMILES): C=CCOP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCC=C
InChIKey: YTTZJSZVTIJCOO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 493.46, ALogP 1.53, HBA 8, HBD 5, PSA 185.42, QED 0.1
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)CC1
InChIKey: UIAWUQHFYVTKHM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 507.58, ALogP 1.5, HBA 11, HBD 1, PSA 140.68, QED 0.36
Compound (SMILES): CCOP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OCC
InChIKey: YISBMJFNRJBYJF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 469.44, ALogP 1.19, HBA 8, HBD 5, PSA 185.42, QED 0.16
Compound (SMILES): CC(C)OP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC(C)C
InChIKey: ATAGEZTYYUWRSG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 497.49, ALogP 1.97, HBA 8, HBD 5, PSA 185.42, QED 0.15
Compound (SMILES): Nc1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: IBPYIYGEVVBWIO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 2.14, HBA 9, HBD 2, PSA 126.08, QED 0.47
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: IODMQZIAQOJQSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Inhibitory activity against 5-hydroxytryptamine 1E receptor subtype
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 550.71, ALogP 4.99, HBA 4, HBD 6, PSA 141.82, QED 0.15
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: LXWHNYYETIMYQL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit Serotonin transporter
Measurement: IC50 = 17.67 nM (pChEMBL 7.75)
Descriptors: MW 606.82, ALogP 6.55, HBA 4, HBD 6, PSA 141.82, QED 0.09
Compound (SMILES): COP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC
InChIKey: VEWSCWAQAWNFDD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 441.38, ALogP 0.41, HBA 8, HBD 5, PSA 185.42, QED 0.18
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(S(N)(=O)=O)cc2)c2nc(-c3ccco3)nn12
InChIKey: DZOGQCZPZSZUPY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.45, ALogP 1.21, HBA 10, HBD 2, PSA 160.22, QED 0.43
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O
InChIKey: SRRJCHGGTPFZSS-ZBFHGGJFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for purified human platelet glycoprotein alpha IIb beta3 integrin receptor in ELISA
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 433.47, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.2
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1
InChIKey: NENLGQJHPDXGES-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): Nc1nc2c(cnn2CCCc2cc3c(cc2S(=O)(=O)O)OCO3)c2nc(-c3ccco3)nn12
InChIKey: KMTCPHIXCANCDM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.47, ALogP 1.92, HBA 12, HBD 2, PSA 172.89, QED 0.34
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(S(=O)(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIKey: QTZKVEDESUEFBV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.46, ALogP 2.2, HBA 10, HBD 2, PSA 154.43, QED 0.38
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)N(CCCl)CCCl)cc2)c2nc(-c3ccco3)nn12
InChIKey: AFJNCGQVDPTGRN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 549.44, ALogP 3.03, HBA 10, HBD 1, PSA 137.44, QED 0.26
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NCC(NP(=O)(O)O)C(=O)O)C2)cc1
InChIKey: UWCYLFSXUUUWGA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 413.33, ALogP -0.89, HBA 6, HBD 7, PSA 207.42, QED 0.15
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NNC(=O)C2
InChIKey: MJKADKZSYQWGLL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.34, ALogP 1.71, HBA 5, HBD 2, PSA 85.94, QED 0.85
Compound (SMILES): N[C@H](C(=O)N1CC[C@@H](F)C1)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1
InChIKey: ZMAHAONSAMATES-TVFCKZIOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity towards human ERG potassium ion channel was determined
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 377.46, ALogP 2.37, HBA 4, HBD 2, PSA 84.66, QED 0.83
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1
InChIKey: ZMAHAONSAMATES-XSLAGTTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity towards human ERG potassium ion channel was determined
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 377.46, ALogP 2.37, HBA 4, HBD 2, PSA 84.66, QED 0.83
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CC#CCNC(=O)OCc1ccccc1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: DEKASTZDMCFHIL-NDTXXLJKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D was determined
Measurement: IC50 = 1922 nM (pChEMBL 5.71999979019165)
Descriptors: MW 825.06, ALogP 7.64, HBA 6, HBD 5, PSA 145.86, QED 0.05
Compound (SMILES): N[C@H](C(=O)N1CCC(F)(F)C1)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1
InChIKey: XXNGRRJMDFPNGD-ULQDDVLXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity towards human ERG potassium ion channel was determined
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 395.45, ALogP 2.67, HBA 4, HBD 2, PSA 84.66, QED 0.8
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CC#CCNC(C)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: FYFNTNIHCKLXIV-VDDYOABDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D was determined
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 732.97, ALogP 5.85, HBA 5, HBD 5, PSA 136.63, QED 0.08
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: AFLYNEOQVCMCBV-JDFRZJQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity for Potassium channel HERG Kv11.1
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 401.48, ALogP 1.75, HBA 4, HBD 2, PSA 92.5, QED 0.79
Compound (SMILES): N[C@H](C(=O)N1CC[C@@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: QTZTUCOZZMQUFY-GDLHICMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity towards human ERG potassium ion channel was determined
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 419.47, ALogP 1.7, HBA 4, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1
InChIKey: QUASBPFEEGUFFV-BZSNNMDCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity for Potassium channel HERG Kv11.1
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.47, ALogP 2.42, HBA 4, HBD 2, PSA 84.66, QED 0.85
Compound (SMILES): N[C@H](C(=O)N1CCC(F)(F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: RMZXAQNHSDWZDH-XEZPLFJOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity towards human ERG potassium ion channel was determined
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 485.48, ALogP 2.62, HBA 5, HBD 2, PSA 101.73, QED 0.6
Compound (SMILES): N[C@H](C(=O)N1CC[C@@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: KNNVYJYRCBIUSI-WBOJAVRRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity towards human ERG potassium ion channel was determined
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 467.49, ALogP 2.32, HBA 5, HBD 2, PSA 101.73, QED 0.63
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: QTZTUCOZZMQUFY-MJFSBKNWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 419.47, ALogP 1.7, HBA 4, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): COc1ccc(C)c(NCc2cnc3nc(N)nc(N)c3n2)c1
InChIKey: QDLWXNKWIXCXRD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 311.35, ALogP 1.51, HBA 8, HBD 3, PSA 124.86, QED 0.66
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)c1
InChIKey: JWKDAXNMZQKVPL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vivo inhibition of rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 520.58, ALogP 3.89, HBA 7, HBD 0, PSA 69.36, QED 0.32
Compound (SMILES): N[C@H](C(=O)N1CC[C@@H](F)C1)[C@H]1CC[C@H](NC(=O)c2ccc(F)c(F)c2)CC1
InChIKey: UUCMWQOGZNNWGQ-GDLHICMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity towards human ERG potassium ion channel was determined
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 383.41, ALogP 2.15, HBA 3, HBD 2, PSA 75.43, QED 0.84
Compound (SMILES): Nc1nc(O)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: UQFCLENKCDVITL-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P48760
Assay: Binding affinity towards Folyl polyglutamate synthetase (FPGS)
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 439.43, ALogP 1.58, HBA 8, HBD 6, PSA 187.76, QED 0.29
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: WJMXEGCIFZKOOF-ZQIUZPCESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity for Potassium channel HERG Kv11.1
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 449.5, ALogP 2.37, HBA 5, HBD 2, PSA 101.73, QED 0.69
Compound (SMILES): C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Evaluated for the inhibition of thymidylate synthase in permeabilised L1210 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 477.48, ALogP 1.19, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(Br)c1
InChIKey: RSUKNFVVHKLNHE-YVMONPNESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay in experiment 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 271.07, ALogP 2, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: RIZTTWNWHUZNED-XEZPLFJOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity towards human ERG potassium ion channel was determined
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 415.48, ALogP 2.85, HBA 4, HBD 2, PSA 75.43, QED 0.79
Compound (SMILES): N[C@H](C(=O)N1CCC(F)(F)C1)[C@H]1CC[C@H](NC(=O)c2ccc(F)c(F)c2)CC1
InChIKey: SCVRXRIXRGTJCH-RBOXIYTFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity towards human ERG potassium ion channel was determined
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.4, ALogP 2.45, HBA 3, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: KNNVYJYRCBIUSI-WSMBLCCSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity towards human ERG potassium ion channel was determined
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 467.49, ALogP 2.32, HBA 5, HBD 2, PSA 101.73, QED 0.63
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(Cl)c(Cl)c1
InChIKey: KWZLOVSREDRSGN-YWEYNIOJSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat brain KYN 3-OHase.
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 261.06, ALogP 2.55, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)C1CCCCC1
InChIKey: MSOYZLRUNBBCGC-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 228.31, ALogP 1.46, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1O
InChIKey: PWEZBNRZEHPIIQ-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 357.25, ALogP 2.38, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: WAFNZAURAWBNDZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for 50% inhibition of Acyl coenzyme A:cholesterol acyltransferase activity using microsomal ACAT assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 393.57, ALogP 6.21, HBA 4, HBD 1, PSA 56.79, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HXEVSMSRSONRKR-SFHVURJKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.44, ALogP 5.73, HBA 4, HBD 1, PSA 55.4, QED 0.36
Compound (SMILES): Nc1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: OVBPIULPVIDEAO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.4, ALogP 0.37, HBA 10, HBD 6, PSA 213.54, QED 0.27
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(F)c(F)c1
InChIKey: OPKQQBLRIBYCQU-YWEYNIOJSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat brain KYN 3-OHase.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 228.15, ALogP 1.52, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)O
InChIKey: TXCGAZHTZHNUAI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.65, ALogP 2.58, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CCC(=O)C1C(c2cccc3ccccc23)CC2CCC1N2C
InChIKey: VLKNQTSVFKMYMT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for the displacement of [3H]paroxetine binding to norepinephrine transporter (NET) in rat frontal cortex membranes
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 307.44, ALogP 4.39, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): N[C@H](C(=O)N1CC[C@@H](F)C1)C1CCCCC1
InChIKey: MSOYZLRUNBBCGC-MNOVXSKESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity towards human ERG potassium ion channel was determined
Measurement: Ki > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 228.31, ALogP 1.46, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): N[C@H](C(=O)N1CCCC1)C1CCCCC1
InChIKey: RWNSISJNBAQNTF-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 210.32, ALogP 1.52, HBA 2, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): COc1ccc(OC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: OOAXIFSPTMWLFE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): N[C@H](C(=O)N1CCC(F)(F)C1)C1CCCCC1
InChIKey: ICOHSUPELKBBLT-JTQLQIEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity towards human ERG potassium ion channel was determined
Measurement: Ki > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 246.3, ALogP 1.76, HBA 2, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2cnc3nc(N)nc(N)c3n2)c1
InChIKey: ZDNUKWMRTYMTLS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 341.38, ALogP 1.24, HBA 9, HBD 2, PSA 125.3, QED 0.7
Compound (SMILES): COc1ccc(OC)c(NCc2cnc3nc(N)nc(N)c3n2)c1
InChIKey: KWOLNABVXFXBBU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 327.35, ALogP 1.21, HBA 9, HBD 3, PSA 134.09, QED 0.63
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NC(=O)c2ccc(F)c(F)c2)CC1
InChIKey: UUCMWQOGZNNWGQ-MJFSBKNWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity towards human ERG potassium ion channel was determined
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 383.41, ALogP 2.15, HBA 3, HBD 2, PSA 75.43, QED 0.84
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccc(F)c(F)c2)CC1
InChIKey: XQBOWELYOBLTAR-RBOXIYTFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity for Potassium channel HERG Kv11.1
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 383.46, ALogP 2.11, HBA 4, HBD 2, PSA 75.43, QED 0.84
Compound (SMILES): Cc1cc(C)cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)c1
InChIKey: SCUCGLNZVOAIMC-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.46, ALogP 4, HBA 3, HBD 1, PSA 45.33, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C)cc(C)c1
InChIKey: YIHWPQQGVKFHTC-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.45, ALogP 3.58, HBA 3, HBD 2, PSA 71.19, QED 0.66
Compound (SMILES): Cc1c(CNc2cccc3ccccc23)cnc2nc(N)nc(N)c12
InChIKey: NKRNRLZUZGBLHL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 330.39, ALogP 3.26, HBA 6, HBD 3, PSA 102.74, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)CC2)cc1
InChIKey: UNHXJQNYRJHGEJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 312.39, ALogP 3.36, HBA 3, HBD 0, PSA 51.21, QED 0.87
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NC(=O)c2ccc(F)c(F)c2)CC1
InChIKey: MPBOMYAPVHELFL-JDFRZJQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity towards human ERG potassium ion channel was determined
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 365.42, ALogP 2.2, HBA 3, HBD 2, PSA 75.43, QED 0.86
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(N)=O)ccc12
InChIKey: XSSAXXJNGRXQCR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human cloned endothelin B receptor by [125I]ET1 displacement.
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 535.58, ALogP 2.96, HBA 8, HBD 2, PSA 138.95, QED 0.37
Compound (SMILES): COc1cccc(C)c1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: LPYIJIDVSVXJAA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.39, ALogP 2.43, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): COc1cccc(C)c1NCc1cnc2nc(N)nc(N)c2n1
InChIKey: CPKKFZVGXIITLW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 311.35, ALogP 1.51, HBA 8, HBD 3, PSA 124.86, QED 0.66
Compound (SMILES): COc1ccc(C)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: JGJKINSQWJXDJD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 324.39, ALogP 2.43, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): CC(=O)C1C(c2cccc3ccccc23)CC2CCC1N2C
InChIKey: OTVSDBCOHIUIOF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for the displacement of [3H]paroxetine binding to norepinephrine transporter (NET) in rat frontal cortex membranes
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 293.41, ALogP 4, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: RQFCJASXJCIDSX-UUOKFMHZSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Inhibition of DNPH1 (unknown origin)
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.22, ALogP -2.57, HBA 10, HBD 6, PSA 206.04, QED 0.31
Compound (SMILES): COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C)cc(C)c1
InChIKey: HIAXBDRRMRHHSX-FQEVSTJZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.44, ALogP 3.8, HBA 4, HBD 2, PSA 80.42, QED 0.64
Compound (SMILES): CN(Cc1coc2nc(N)nc(N)c12)c1ccc2ccccc2c1
InChIKey: SQAZNNGTEFLWEE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 319.37, ALogP 3.18, HBA 6, HBD 2, PSA 94.2, QED 0.6
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1
InChIKey: HJUAKZYKCANOOZ-OAHLLOKOSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.33, ALogP 2.91, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)C(=O)CC2)cc1
InChIKey: ZBDNKMRXKULILB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 348.37, ALogP 3.64, HBA 3, HBD 0, PSA 51.21, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: KBDJGOANWVXJGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 847.1 nM (pChEMBL 6.070000171661377)
Descriptors: MW 344.35, ALogP 1.69, HBA 5, HBD 2, PSA 119.47, QED 0.7
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CNCc3ccccc3OC)c2=O)c1
InChIKey: QUAHGERGEDVAKS-LJQANCHMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity towards rat gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 535.59, ALogP 4.68, HBA 7, HBD 1, PSA 74.49, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: AGZMQTIIZFXACL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 357.37, ALogP 1.04, HBA 6, HBD 2, PSA 149.47, QED 0.6
Compound (SMILES): CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C)cc(C)c1
InChIKey: MPQNAZQWGVSYGU-FQEVSTJZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 379.46, ALogP 3.37, HBA 3, HBD 3, PSA 83.22, QED 0.57
Compound (SMILES): Nc1nc(N)c2c(COc3ccc4ccccc4c3)coc2n1
InChIKey: YDFHNAXSZILGRP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 306.32, ALogP 3.12, HBA 6, HBD 2, PSA 100.19, QED 0.6
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(Oc4ccccc4)cc3)coc2n1
InChIKey: MOYSYRUJUOJUNH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 347.38, ALogP 3.79, HBA 7, HBD 3, PSA 112.22, QED 0.5
Compound (SMILES): Cc1cc(C)cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)[N+](C)(C)C)c1
InChIKey: QEQMAEXQVGXASS-QFIPXVFZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.5, ALogP 4.15, HBA 2, HBD 1, PSA 42.09, QED 0.53
Compound (SMILES): Nc1nc(N)c2nc(CSc3ccc(Cl)cc3)cnc2n1
InChIKey: LFNKIKQKAVWYBC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 318.79, ALogP 2.53, HBA 7, HBD 2, PSA 103.6, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc(Cl)cc(Cl)c3)C(=O)CC2)cc1
InChIKey: IIUNAOHQWDCVIM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 381.28, ALogP 4.67, HBA 3, HBD 0, PSA 51.21, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: HQMMKFBZUNKWAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 484.3 nM (pChEMBL 6.320000171661377)
Descriptors: MW 372.4, ALogP 1.41, HBA 5, HBD 2, PSA 119.47, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: TXQNFGSNONKCOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 397.48, ALogP 0.81, HBA 5, HBD 3, PSA 135.43, QED 0.64
Compound (SMILES): CN(Cc1coc2nc(N)nc(N)c12)c1ccc(Cl)c(Cl)c1
InChIKey: UNRHIWWATTUBJF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 338.2, ALogP 3.33, HBA 6, HBD 2, PSA 94.2, QED 0.76
Compound (SMILES): CCN(CC)C(=O)N1CCN(C)CC1
InChIKey: RCKMWOKWVGPNJF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 199.3, ALogP 0.7, HBA 2, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): COc1cccc(NCc2coc3nc(N)nc(N)c23)c1
InChIKey: ZOGWMLAEHZGMOA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 > 31300 nM (pChEMBL 4.504000186920166)
Descriptors: MW 285.31, ALogP 2.01, HBA 7, HBD 3, PSA 112.22, QED 0.67
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
InChIKey: NMARPFMJVCXSAV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate Reductase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 353.43, ALogP 2.82, HBA 7, HBD 2, PSA 101.21, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: USGGSIVMQBZIHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 330.36, ALogP 1.27, HBA 4, HBD 2, PSA 106.33, QED 0.88
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCC/N=C(\N)N[N+](=O)[O-])NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: KOYYNTVXZJGAPD-PASJKQFYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D was determined
Measurement: IC50 = 1471 nM (pChEMBL 5.829999923706055)
Descriptors: MW 796.03, ALogP 5.98, HBA 7, HBD 6, PSA 201.08, QED 0.02
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WUUGFSXJNOTRMR-IOSLPCCCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor of rat cortical membranes
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 297.34, ALogP -0.61, HBA 9, HBD 3, PSA 119.31, QED 0.69
Compound (SMILES): Cc1c(CNc2ccc(Cl)cc2)cnc2nc(N)nc(N)c12
InChIKey: SOEDHSVWTZWFIM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 314.78, ALogP 2.76, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): C/N=C(\S)NCCCCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N1CCOC(CCN)C1
InChIKey: QJWWZBWMLPVXMI-WHIWUVKUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D was determined
Measurement: IC50 = 5403 nM (pChEMBL 5.269999980926514)
Descriptors: MW 811.11, ALogP 5.41, HBA 7, HBD 6, PSA 158.38, QED 0.03
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(Cl)cc3)cnc2n1
InChIKey: GQYLDCYVZGDUET-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 301.74, ALogP 1.85, HBA 7, HBD 3, PSA 115.63, QED 0.68
Compound (SMILES): Cc1c(CSc2ccc(Cl)cc2)cnc2nc(N)nc(N)c12
InChIKey: UXHWDAJRTNZWPO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 331.83, ALogP 3.44, HBA 6, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: XFYVUTWRZYOMNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1935 nM (pChEMBL 5.710000038146973)
Descriptors: MW 358.38, ALogP 1.37, HBA 5, HBD 2, PSA 119.47, QED 0.68
Compound (SMILES): COc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1
InChIKey: IMNTVVOUWFPRSB-JWQCQUIFSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for 50% inhibition of Acyl coenzyme A:cholesterol acyltransferase activity using microsomal ACAT assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 401.51, ALogP 5.43, HBA 3, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C(N)=O)ccc23)cc1
InChIKey: MWZFOVILFVOLMJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human cloned endothelin B receptor by [125I]ET1 displacement.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 533.61, ALogP 3.77, HBA 7, HBD 2, PSA 129.72, QED 0.37
Compound (SMILES): CCC(=O)C1C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: WJVLEIDMFWNIAA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.
Measurement: IC50 = 0.115 nM (pChEMBL 9.9399995803833)
Descriptors: MW 307.44, ALogP 4.39, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
InChIKey: OPXLLQIJSORQAM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.3, ALogP 2.97, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): CC(=O)C1C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: RCGVWUMVXGRSPC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 293.41, ALogP 4, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): N[C@@H](CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: KBJZPNMDKSNLIZ-QMMMGPOBSA-N
Target: Kynureninase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70712
Assay: Tested for inhibitory activity against kynureninase from rat liver
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 238.2, ALogP 0.58, HBA 5, HBD 2, PSA 123.53, QED 0.44
Compound (SMILES): CCC(=O)C1C(c2ccc(C(C)C)cc2)CC2CCC1N2C
InChIKey: BVSOMKYAWFJCTH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from Norepinephrine transporter of rat forebrain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.46, ALogP 4.36, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): NC(CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: KBJZPNMDKSNLIZ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 238.2, ALogP 0.58, HBA 5, HBD 2, PSA 123.53, QED 0.44
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: IEFYZYNWWLPCJV-XEZPLFJOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 467.54, ALogP 2.28, HBA 6, HBD 2, PSA 101.73, QED 0.67
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)C(c2ccccc2)C1
InChIKey: MIBJALISUVUJMQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Relative affinity for Dopamine receptor D1 in striatum using [3H]SCH-23390
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.38, ALogP 3.79, HBA 1, HBD 1, PSA 19.03, QED 0.72
Compound (SMILES): N[C@H](C(=O)N1CCSC1)C1CCCCC1
InChIKey: NEBWHDJOHHYIFW-JTQLQIEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity towards human ERG potassium ion channel was determined
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 228.36, ALogP 1.43, HBA 3, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCC/N=C(/S)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: FSGCSGPTSJSHHI-PASJKQFYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D was determined
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 768.08, ALogP 7, HBA 5, HBD 6, PSA 131.92, QED 0.02
Compound (SMILES): COc1ccccc1CNC[C@@H](C)n1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O
InChIKey: HCBZABVVDVASTO-GOSISDBHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vivo inhibition of rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 553.58, ALogP 4.82, HBA 7, HBD 1, PSA 74.49, QED 0.3
Compound (SMILES): CCc1ccc(CN[C@@H](C)Cn2c(=O)c(-c3cccc(OC)c3F)c(C)n(Cc3c(F)cccc3F)c2=O)o1
InChIKey: DZTZDGWFNHWZGV-KRWDZBQOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vivo inhibition of rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 541.57, ALogP 4.79, HBA 7, HBD 1, PSA 78.4, QED 0.31