lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccccc1OC)O2
InChIKey: XETRVUQLKYUODP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 474.51, ALogP 5.62, HBA 6, HBD 1, PSA 83.45, QED 0.42
Compound (SMILES): OCCCCCNc1nc(O)c2[nH]cnc2n1
InChIKey: BAOIEYLBLQZUQM-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 237.26, ALogP 0.63, HBA 6, HBD 4, PSA 106.95, QED 0.55
Compound (SMILES): O=C(NC(Cn1cncn1)CP(=O)(O)O)c1ccccc1
InChIKey: GOEZJXHWQUQGEI-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 310.25, ALogP 0.25, HBA 5, HBD 3, PSA 117.34, QED 0.66
Compound (SMILES): COc1ccccc1C1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: KSYWIJXPPICDIM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 460.48, ALogP 5.23, HBA 6, HBD 1, PSA 83.45, QED 0.54
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(Cl)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: FSPZCXDXOYLYCH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 388.8, ALogP 4.37, HBA 5, HBD 1, PSA 74.22, QED 0.84
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: QJERBBQXOMUURJ-INIZCTEOSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.78, ALogP 3.25, HBA 2, HBD 3, PSA 82.19, QED 0.67
Compound (SMILES): c1ccc(CN2CC3COc4ccccc4C3C2)cc1
InChIKey: JZKQROSAHVWKPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 265.36, ALogP 3.29, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Clc1ccc2c(c1)C1CN(Cc3ccccc3)CC1CO2
InChIKey: BVNLTQWFLUIWRX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 299.8, ALogP 3.95, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1ccc2c(c1)OCC1CN(Cc3ccccc3)CC21
InChIKey: PWFWFOUAVPITTG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 295.38, ALogP 3.3, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): N#Cc1ccc2c(c1)[C@H]1CN(Cc3ccccc3)C[C@@H]1CO2
InChIKey: JLHYDFVXCXCPKN-AEFFLSMTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 290.37, ALogP 3.17, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): CCCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccc(OC3CCCC3)cc1)O2
InChIKey: YYYQJJOAIXBKSQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 528.6, ALogP 6.94, HBA 6, HBD 1, PSA 83.45, QED 0.3
Compound (SMILES): O=C(NC(Cn1cncn1)CP(=O)(O)O)c1ccco1
InChIKey: AWOMVQOYULHAOA-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 300.21, ALogP -0.15, HBA 6, HBD 3, PSA 130.48, QED 0.63
Compound (SMILES): CCCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccc(OC)cc1)O2
InChIKey: RYEDGFHAPFVCCP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 474.51, ALogP 5.62, HBA 6, HBD 1, PSA 83.45, QED 0.42
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)ccc2N1
InChIKey: MPGBYGNPFRLHAO-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was evaluated for the inhibition of human blood platelet, thromboxane A2 synthase
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 224.26, ALogP 2.63, HBA 2, HBD 1, PSA 41.99, QED 0.81
Compound (SMILES): O=C(/C=C/c1c(-c2ccccc2)nn2ccccc12)N1CCCC[C@H]1CCO
InChIKey: OPLOPFHUHFGKMJ-HYSAVQALSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Inhibition of adenosine induced negative inotropic activity against guinea-pig atria (Adenosine A1 receptor)
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 375.47, ALogP 3.78, HBA 4, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): O=C(NC(Cn1cncn1)CP(=O)(O)O)c1ccccc1O
InChIKey: CBRCNMSGVPOPFY-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 326.25, ALogP -0.04, HBA 6, HBD 4, PSA 137.57, QED 0.55
Compound (SMILES): COCC(=O)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: HRLIVQYALAPHGA-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 278.2, ALogP -1.41, HBA 6, HBD 3, PSA 126.57, QED 0.52
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCN(C(=O)CCCC(=O)O)CC3)C2=O)cc1
InChIKey: LGMJTDJBKYJNMX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of citreated human (h-PRP) platelet aggregation induced by 5 uM TRAP6
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 386.45, ALogP 1.57, HBA 4, HBD 3, PSA 127.79, QED 0.5
Compound (SMILES): CCCCOc1ccc(C2Oc3ccc(OCCCC)cc3C(c3ccc4c(c3)OCO4)=C2C(=O)O)cc1
InChIKey: XFVWMBBWQKJMOS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 516.59, ALogP 6.79, HBA 6, HBD 1, PSA 83.45, QED 0.28
Compound (SMILES): CCCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccccc21
InChIKey: ARAWMFVXKCGSKN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 382.41, ALogP 4.55, HBA 5, HBD 1, PSA 74.22, QED 0.71
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(c1ccc(C(C)C)cc1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: DHXRTGCTWBJWLL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 472.54, ALogP 6.35, HBA 5, HBD 1, PSA 74.22, QED 0.45
Compound (SMILES): Cc1nc(C#Cc2ccccc2)cs1
InChIKey: NZHWBWVBWDOSJY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Tested for displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl) pyridine from Metabotropic glutamate receptor 5 in rat cortical membrane
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 199.28, ALogP 2.85, HBA 2, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): C(#Cc1cscn1)c1ccccc1
InChIKey: RESHTYCQJVKIMQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Tested for displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl) pyridine from Metabotropic glutamate receptor 5 in rat cortical membrane
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 185.25, ALogP 2.54, HBA 2, HBD 0, PSA 12.89, QED 0.57
Compound (SMILES): CN1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: VDEOJAQFLHVZHV-KBPBESRZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against angiotensin converting enzyme (ACE) in rat was determined
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 365.46, ALogP 0.57, HBA 5, HBD 3, PSA 89.95, QED 0.64
Compound (SMILES): C/C=C/C(=O)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: FGFQWOXEMVPJBS-NSCUHMNNSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 274.22, ALogP -0.48, HBA 5, HBD 3, PSA 117.34, QED 0.48
Compound (SMILES): CCCN1CC2COc3ccc(C#N)cc3C2C1
InChIKey: GDYQVHUWFCXMBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 242.32, ALogP 2.38, HBA 3, HBD 0, PSA 36.26, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(CN2C[C@H]3COc4ccc(C#N)cc4[C@@H]3C2)cc1
InChIKey: BIMVUZQTSDREEH-FXAWDEMLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 347.42, ALogP 3.12, HBA 4, HBD 1, PSA 65.36, QED 0.93
Compound (SMILES): CCCCc1ccc(C(=O)NC(Cn2cncn2)CP(=O)(O)O)cc1
InChIKey: MVHKYUOAGWEDOH-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 366.36, ALogP 1.6, HBA 5, HBD 3, PSA 117.34, QED 0.58
Compound (SMILES): Nc1ncc[nH]1
InChIKey: DEPDDPLQZYCHOH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 83.09, ALogP -0.01, HBA 2, HBD 2, PSA 54.7, QED 0.46
Compound (SMILES): CCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccc(OC)cc1)O2
InChIKey: ZUSUBGWFWBUKQL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 460.48, ALogP 5.23, HBA 6, HBD 1, PSA 83.45, QED 0.52
Compound (SMILES): CCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: UAOPWSFFJRKKGG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.47, ALogP 4.95, HBA 7, HBD 1, PSA 92.68, QED 0.54
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccc(C(C)C)cc1)O2
InChIKey: YJJDTZWFCKLRED-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 472.54, ALogP 6.35, HBA 5, HBD 1, PSA 74.22, QED 0.45
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(CC1CCCCC1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: XYTVOWUHDSVFDD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 450.53, ALogP 6.14, HBA 5, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(c1ccc(O)cc1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: HWVMJVABFQFFPJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 446.46, ALogP 4.93, HBA 6, HBD 2, PSA 94.45, QED 0.57
Compound (SMILES): Cc1nc(C#Cc2ccncc2)cs1
InChIKey: WWKCHJLBBNNNCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Tested for displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl) pyridine from Metabotropic glutamate receptor 5 in rat cortical membrane
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 200.27, ALogP 2.25, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): Cc1nc(C#Cc2cccnc2)cs1
InChIKey: NRBNGHCYDWUVLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 200.27, ALogP 2.25, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(CCN2CC3COc4ccc(C#N)cc4C3C2)cc1
InChIKey: ZDZWIQDJFWTDAM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.45, ALogP 3.17, HBA 4, HBD 1, PSA 65.36, QED 0.91
Compound (SMILES): CCCN1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: HLQMBZAFWTZNAX-HOTGVXAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against angiotensin converting enzyme (ACE) in rat was determined
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 393.51, ALogP 1.35, HBA 5, HBD 3, PSA 89.95, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(CN2C[C@@H]3COc4ccc(C#N)cc4[C@H]3C2)cc1
InChIKey: BIMVUZQTSDREEH-XLIONFOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 347.42, ALogP 3.12, HBA 4, HBD 1, PSA 65.36, QED 0.93
Compound (SMILES): CCCN1C(=O)CC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: MZGWCUBVECVEFC-GJZGRUSLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against angiotensin converting enzyme (ACE) in rat was determined
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 407.49, ALogP 0.87, HBA 5, HBD 3, PSA 107.02, QED 0.55
Compound (SMILES): COC1=C(C(=O)O)[C@@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: FWZUEGTXKCZRSX-LJQANCHMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 384.38, ALogP 3.78, HBA 6, HBD 1, PSA 83.45, QED 0.84
Compound (SMILES): CC(C)Oc1ccc2c(c1)C=C(C(=O)O)[C@@H](c1ccc3c(c1)OCO3)O2
InChIKey: GRIGMBRNAIDEAD-LJQANCHMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 354.36, ALogP 3.8, HBA 5, HBD 1, PSA 74.22, QED 0.9
Compound (SMILES): COc1ccc([C@@H]2c3cc(OC(C)C)ccc3O[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: LXUQPMZLEMKTGW-UODIDJSMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 462.5, ALogP 5.18, HBA 6, HBD 1, PSA 83.45, QED 0.54
Compound (SMILES): Cc1ncc[nH]1
InChIKey: LXBGSDVWAMZHDD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro CYP3A4 Inhibition Assay: Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute to the elimination of ATRA by catalyzing its 4-hydroxylation in the mammalian liver and skin, including that of humans as well as swine. Applicant evaluated the potential RAMBA activity of several azoles using pig liver microsomes, a rich source of CYP activity, comprising many different CYP 450 isoforms. Therefore, this approach, while a reasonable way to assess CYP inhibitors with broad activities may or may not be the best way to discover RAMBAs with selectivity for the skin, which has a much more narrow complement of CYP expression. As understanding in this area has progressed, a more specific CYP inhibition assay can be used to provide better predictivity of activity in human skin. Nevertheless, this assay may still be used as a general predictor of overall CYP activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): N#Cc1ccc2c(c1)OCC1CN(Cc3ccccc3)CC21
InChIKey: IQHWFEDHUISJOL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 290.37, ALogP 3.17, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): O=C(O)CN1NCCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
InChIKey: IXIRWVIYLLRFNN-STQMWFEESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against angiotensin converting enzyme (ACE) in rat was determined
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 351.43, ALogP 0.22, HBA 5, HBD 4, PSA 98.74, QED 0.55
Compound (SMILES): O=C(CCC1CCCC1)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: WUIYMEMGHNEUND-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 330.33, ALogP 0.91, HBA 5, HBD 3, PSA 117.34, QED 0.61
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCN(C(=O)COCC(=O)O)CC3)C2=O)cc1
InChIKey: TWXBFWRQAKTFER-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet (h-PRP) aggregation induced by 20 uM ADP with PPACK
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 388.42, ALogP 0.42, HBA 5, HBD 3, PSA 137.02, QED 0.48
Compound (SMILES): COC(=O)CCCC(=O)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: AOGATPYMVMBHGD-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 334.27, ALogP -0.72, HBA 7, HBD 3, PSA 143.64, QED 0.4
Compound (SMILES): Cc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)s1
InChIKey: FSKVJGRQYIHVTI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]-ET-1 from human ETB receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 450.51, ALogP 5.59, HBA 6, HBD 1, PSA 74.22, QED 0.55
Compound (SMILES): COc1ccc(CC2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: PYKKWGNJQPRNLU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 474.51, ALogP 5.43, HBA 6, HBD 1, PSA 83.45, QED 0.49
Compound (SMILES): CCCCSC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: LGPIQVXAGIMWNU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.53, ALogP 5.67, HBA 6, HBD 1, PSA 74.22, QED 0.53
Compound (SMILES): CCCCOc1ccc2c(c1)C(c1ccc(OC)cc1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: YUHAWTTVGHOZRZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 474.51, ALogP 5.62, HBA 6, HBD 1, PSA 83.45, QED 0.42
Compound (SMILES): CCOc1ccc2c(c1)C(c1ccc(OC)cc1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: KMZQBJHEQFQYGF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.46, ALogP 4.84, HBA 6, HBD 1, PSA 83.45, QED 0.58
Compound (SMILES): OCc1cccc(Nc2nc(O)c3[nH]cnc3n2)c1
InChIKey: GOJOULROYGOFSN-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.25, ALogP 1.29, HBA 6, HBD 4, PSA 106.95, QED 0.56
Compound (SMILES): Cc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1Cl
InChIKey: JRBVNMWTAAIGOF-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.7, ALogP 2.76, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: TZYWCYJVHRLUCT-VABKMULXSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 475.63, ALogP 3.59, HBA 5, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): CC(=O)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: GULPISDWHKHTCH-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 248.18, ALogP -1.04, HBA 5, HBD 3, PSA 117.34, QED 0.57
Compound (SMILES): N#Cc1ccc2c(c1)[C@@H]1CN(Cc3ccc(F)cc3)C[C@H]1CO2
InChIKey: UVDIFPYXVNSROD-MAUKXSAKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 308.36, ALogP 3.31, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
InChIKey: OZYPUQNRUYTZDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its binding affinity against 5-hydroxytryptamine 1A receptor in human cloned receptors in HEK 293 cells using [3H]8-OH-DPAT
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.36, ALogP 3.01, HBA 5, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(OCCCC#N)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: KDHJCWYJNIOYHM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 437.45, ALogP 4.45, HBA 7, HBD 1, PSA 107.24, QED 0.6
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(OCCCCCO)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: OWIZPRCBBSSNRM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 456.49, ALogP 4.31, HBA 7, HBD 2, PSA 103.68, QED 0.51
Compound (SMILES): CCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2cccc(OCCC)c21
InChIKey: MNYWXVVCKDPRDV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 426.47, ALogP 4.95, HBA 6, HBD 1, PSA 83.45, QED 0.57
Compound (SMILES): CCc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1
InChIKey: QGHSUEJTSRYKDT-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.28, ALogP 2.36, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): N#Cc1ccc2c(c1)C1CN(CCCCNC(=O)c3ccc(-c4ccccc4)cc3)CC1CO2
InChIKey: QQJHRQZZCNYDMX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 451.57, ALogP 4.84, HBA 4, HBD 1, PSA 65.36, QED 0.52
Compound (SMILES): N#Cc1ccc2c(c1)[C@H]1CN(Cc3ccc(F)cc3)C[C@@H]1CO2
InChIKey: UVDIFPYXVNSROD-QAPCUYQASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 308.36, ALogP 3.31, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): N#Cc1ccc2c(c1)C1CN(Cc3ccc(F)cc3)CC1CO2
InChIKey: UVDIFPYXVNSROD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 308.36, ALogP 3.31, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): CCCCCC(=O)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: NULBEMLSBFFKQJ-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 304.29, ALogP 0.52, HBA 5, HBD 3, PSA 117.34, QED 0.45
Compound (SMILES): CCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: PICOWOXEXWMNKL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 412.44, ALogP 4.56, HBA 6, HBD 1, PSA 83.45, QED 0.71
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: DSEPKSLFXGYPIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): COc1ccccc1C1CC(c2ccc(O)cc2O)=NN1C(C)=O
InChIKey: FXEKMJTZMPNOOW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity was evaluated against human monoamino oxidase A
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 326.35, ALogP 2.8, HBA 5, HBD 2, PSA 82.36, QED 0.91
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2O)CC1c1ccc(C)cc1
InChIKey: AFNVDBXJVZCFLO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase B
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 310.35, ALogP 3.1, HBA 4, HBD 2, PSA 73.13, QED 0.89
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C(C)=O)c3c2C1
InChIKey: VMXHWDJFMZJHSQ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 312.46, ALogP 4.35, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CCCN(CCC)C1CCc2cc3cc[nH]c3cc2C1
InChIKey: PJRCRPZYNQZZBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 270.42, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CCCc1cccc(Nc2nc(O)c3[nH]cnc3n2)c1
InChIKey: UJLDHQAWSWICJD-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 269.31, ALogP 2.75, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): O=C(Cc1cccs1)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: OAOXCHCWXUMKPH-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 330.31, ALogP 0.24, HBA 6, HBD 3, PSA 117.34, QED 0.63
Compound (SMILES): O=C(N[C@H]1CCC(=O)N2CC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: DQZOBCXSUVKSEO-IHRRRGAJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against angiotensin converting enzyme (ACE) in rat was determined
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.45, ALogP 0.24, HBA 5, HBD 3, PSA 107.02, QED 0.62
Compound (SMILES): O=C(Cc1ccccc1)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: ZDNLCKYPEGEXDR-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 324.28, ALogP 0.18, HBA 5, HBD 3, PSA 117.34, QED 0.63
Compound (SMILES): N#Cc1ccc2c(c1)[C@H]1CN(CCCCNC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]1CO2
InChIKey: QQJHRQZZCNYDMX-VPUSJEBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 451.57, ALogP 4.84, HBA 4, HBD 1, PSA 65.36, QED 0.52
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCN(C(=O)NCCC(=O)O)CC3)C2=O)cc1
InChIKey: CMUNADRSMWGGGA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet (h-PRP) aggregation induced by 20 uM ADP with PPACK
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.44, ALogP 0.97, HBA 4, HBD 4, PSA 139.82, QED 0.44
Compound (SMILES): Cc1ccc(Cn2cnc(-c3cccs3)c2)cc1
InChIKey: UMOFOLLUKPBVQG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) of Escherichia coli in the presence of NADH using crotonoyl CoA as substrate
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 254.36, ALogP 3.97, HBA 3, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: GKDJCOLVXBCNNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 270.42, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C(C)=O)c3c2C1
InChIKey: VMXHWDJFMZJHSQ-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 312.46, ALogP 4.35, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): COc1cc2cc3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)COC3=O
InChIKey: TXDMVCNSUVLKHW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 364.35, ALogP 3.92, HBA 6, HBD 0, PSA 63.22, QED 0.66
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: PFFFHJSPLQDPLU-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 374.72, ALogP 0.67, HBA 6, HBD 3, PSA 126.57, QED 0.58
Compound (SMILES): O=C(N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: QQKCLPWCRIGNMI-KKUMJFAQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against angiotensin converting enzyme (ACE) in rat was determined
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 405.48, ALogP 0.63, HBA 5, HBD 3, PSA 107.02, QED 0.62
Compound (SMILES): N#Cc1ccc2c(c1)C1CN(Cc3ccccc3)CC1CC2
InChIKey: NKONARVCMJMDHP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 288.39, ALogP 3.72, HBA 2, HBD 0, PSA 27.03, QED 0.84
Compound (SMILES): COc1ccc(C2CC(c3ccc(O)cc3)=NN2C(C)=O)cc1
InChIKey: DBHNGALCTKSHMU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase B
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 310.35, ALogP 3.1, HBA 4, HBD 1, PSA 62.13, QED 0.95
Compound (SMILES): C=C(/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3)C(C)C
InChIKey: KKXDNPAQGRATDU-JJFYIABZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.49, ALogP 7.05, HBA 2, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): CCC/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: ZODFDPOWQOXZOI-SCDVKCJHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 349.45, ALogP 6.63, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(=O)NC2CCCCNC2=O)ccc1-c1ccccc1
InChIKey: UJOSAVYAWJYRDR-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity by measuring the inhibition of 125 I-NKA binding to transfected CHO cells expressing human recombinant Tachykinin receptor 2
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 577.53, ALogP 6.07, HBA 3, HBD 2, PSA 78.51, QED 0.36
Compound (SMILES): COc1cc(C(=O)Nc2cc(C(=O)NC3CCCCNC3=O)ccc2-c2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: QWTXWQVVUIMNOD-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity was determined by measuring the inhibition of 125 I-NKA binding to transfected CHO cells expressing human recombinant Tachykinin receptor 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.03, ALogP 4.68, HBA 6, HBD 3, PSA 114.99, QED 0.37
Compound (SMILES): C=C1Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: JSBQQOOLRVTWCM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 307.37, ALogP 5.46, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2)CC1c1ccc(C)cc1
InChIKey: OTKYBHJATNXEPG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase B
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 294.35, ALogP 3.4, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2)CC1c1ccc(Cl)cc1
InChIKey: KIWCTSOQYFKCKB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase B
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.77, ALogP 3.74, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): CC/C(C)=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: WLEYQRHXERCYNY-XKZIYDEJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 349.45, ALogP 6.63, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/C1CCCCC1)Oc1ccc(F)cc1-3
InChIKey: JSEOKPFLGWDHHR-QRVIBDJDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration for antagonistic activity towards human progesterone receptor (hPR) using the cotransfection assay in CV-1 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 389.51, ALogP 7.41, HBA 2, HBD 1, PSA 21.26, QED 0.55
Compound (SMILES): c1ccc(C[C@H]2COC(c3ccsc3)=N2)cc1
InChIKey: HUHVJSXYULHZJW-ZDUSSCGKSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Escherichia coli.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.33, ALogP 3.14, HBA 3, HBD 0, PSA 21.59, QED 0.81
Compound (SMILES): COc1ccc(-c2c[nH]c(Cc3ccc(C)cc3)n2)cc1
InChIKey: GOGOZAKGICXBRX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Escherichia coli.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.36, ALogP 3.98, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: GKDJCOLVXBCNNK-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 270.42, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: GKDJCOLVXBCNNK-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 270.42, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(-c2ccc(Cl)cc2)c(N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: SDTLZBKGRGUYBM-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity was determined by measuring the inhibition of 125 I-NKA binding to transfected CHO cells expressing human recombinant Tachykinin receptor 2
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 585.98, ALogP 7, HBA 3, HBD 1, PSA 52.65, QED 0.23
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/C#N)Oc1ccc(F)cc1-3
InChIKey: WZHDIERNMYGFAD-LSCVHKIXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration for antagonistic activity towards human progesterone receptor (hPR) using the cotransfection assay in CV-1 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 332.38, ALogP 5.36, HBA 3, HBD 1, PSA 45.05, QED 0.66
Compound (SMILES): CCOC(=O)COC1CCN(C(=O)[C@H](C)NC(=O)c2ccc(/C(N)=N/O)cc2)CC1
InChIKey: WBNUCLPUOSXSNJ-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet (h-PRP) aggregation induced by 20 uM ADP with PPACK
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 420.47, ALogP 0.47, HBA 7, HBD 3, PSA 143.55, QED 0.18
Compound (SMILES): Oc1[nH]c(Nc2ccc(Br)c(Br)c2)nc2ncnc1-2
InChIKey: RXTCNVZMISLRJJ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 385.02, ALogP 3.28, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): O=C(O)c1cccc(Cn2cnc(-c3ccsc3)c2)c1
InChIKey: APQUMFPQSGGSDH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Escherichia coli.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.34, ALogP 3.36, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O[C@@H]1Cc2cccc(I)c2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: FHYAUNJNVMGZQN-NHCUHLMSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat cortical membranes after 120 mins
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 433.33, ALogP 4, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): COc1ccc(-c2c3c(cc4cc5c(cc24)OCO5)C(=O)OC3)cc1OC
InChIKey: YYPFAIGJJDNPII-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Topo IIalpha (unknown origin)
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 364.35, ALogP 3.92, HBA 6, HBD 0, PSA 63.22, QED 0.66
Compound (SMILES): CN(C)[C@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: HENBLLXAHPTGHX-NSHDSACASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding activity against dopamine receptor D1 from homogenized rat brain, using [3H]SCH-23390 as the radioligand.
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 214.31, ALogP 2.59, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): CCCc1cc(=O)n(Cc2ccccc2C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GPHKXRPREJMHKY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Tested for binding affinity against angiotensin II receptor in rat adrenal cortex
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 536.59, ALogP 3.69, HBA 9, HBD 1, PSA 124.76, QED 0.28
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/C=O)Oc1ccc(F)cc1-3
InChIKey: DWRXZZOJNRAGLX-LSCVHKIXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 335.38, ALogP 5.03, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CC(C)=C/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: VRWXHHASXOUVMH-FBHDLOMBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity for human progesterone receptor; Not active
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 361.46, ALogP 6.8, HBA 2, HBD 1, PSA 21.26, QED 0.6