lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nc2[nH]cnc2c2nc(-c3ccccc3)nn12
InChIKey: ZHYRTKIVUDZAJQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 264.29, ALogP 2.23, HBA 5, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): Nc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1I
InChIKey: QWTXDWOAXDXJFU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity for human Platelet Thromboxane A2 / Prostaglandin (TP), by radioligand competition binding assays using [3H]-SQ 29548 as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 396.23, ALogP 2.71, HBA 4, HBD 4, PSA 78.51, QED 0.36
Compound (SMILES): CC(=O)Nc1c(I)cc(CC2NCCc3cc(O)c(O)cc32)cc1I
InChIKey: FYQQSNUULYNZPD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity for human Platelet Thromboxane A2 / Prostaglandin (TP), by radioligand competition binding assays using [3H]-SQ 29548 as radioligand
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 564.16, ALogP 3.69, HBA 4, HBD 4, PSA 81.59, QED 0.34
Compound (SMILES): O=C1c2ccc(F)cc2CCC1C1CCN(Cc2ccccc2)CC1
InChIKey: PUCXFSMSFDBYFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 337.44, ALogP 4.48, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(O)cc1O
InChIKey: RYVMITALXNUJBX-LZYBPNLTSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 8979 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.37, ALogP 0.43, HBA 8, HBD 4, PSA 171.23, QED 0.3
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(C)nn12
InChIKey: QJMWXEZAWUTEAM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 230.28, ALogP 1.65, HBA 5, HBD 1, PSA 71.76, QED 0.74
Compound (SMILES): COc1cccc(CNCCCCCCNCCSSCCNCCCCCCNCc2ccccc2OC)c1
InChIKey: JHIDYRALRAUPRT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist affinity [non competitive (irreversible)] at alpha-1B-adrenoceptors on isolated spleen from rat
Measurement: IC50 = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 590.94, ALogP 6.26, HBA 8, HBD 4, PSA 66.58, QED 0.07
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)c1ccc(NC(=O)CN)cc1
InChIKey: YQQXRCPCCNGDMQ-YBEGLDIGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.47, ALogP -1.68, HBA 9, HBD 3, PSA 179.6, QED 0.53
Compound (SMILES): NCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: ZRXRKAYJXHMMIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 308.35, ALogP -2.41, HBA 8, HBD 4, PSA 170.16, QED 0.42
Compound (SMILES): CNCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PLJLKQNJJBIHJV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 398.47, ALogP 0.29, HBA 6, HBD 4, PSA 147.46, QED 0.53
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3cccc(Cl)c3)nn12
InChIKey: YGQXYWAAJBCJOW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 326.79, ALogP 3.66, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(C)cc3)nn12
InChIKey: KCSLWOXSOHGHCR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 306.37, ALogP 3.32, HBA 5, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(C(F)(F)F)cc3)nn12
InChIKey: IOICVMMVGWPRCC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.34, ALogP 4.03, HBA 5, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): Nc1nc(C2=C3C(=Nc4ccccc43)C(=O)NCC2)c(O)[nH]1
InChIKey: RZEPRPGFGRQXDI-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: In vitro inhibitory concentration against human casein kinase 1 delta (CK1 delta) by using [gamma-33P]-ATP] as radioligand
Measurement: IC50 = 1352 nM (pChEMBL 5.869999885559082)
Descriptors: MW 295.3, ALogP 1.21, HBA 5, HBD 4, PSA 116.39, QED 0.63
Compound (SMILES): c1ccc(-c2nc3c4[nH]cnc4nc(-c4ccccc4)n3n2)cc1
InChIKey: XWVKFRCJHLHYHT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 312.34, ALogP 3.33, HBA 5, HBD 1, PSA 71.76, QED 0.54
Compound (SMILES): CCOC(=O)C1=Cc2cc([N+](=O)[O-])ccc2CC1=O
InChIKey: WGOKDRZEGBPOAL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase (MAO B)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 261.23, ALogP 1.67, HBA 5, HBD 0, PSA 86.51, QED 0.36
Compound (SMILES): CCOC(=O)C1=Cc2cc(Br)ccc2CC1=O
InChIKey: CCZXYLIKAHTUFI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase (MAO B)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 295.13, ALogP 2.52, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): CN1CCc2ccc3ncc4cccc5c4c3c2[C@H]1C5
InChIKey: INDNLBUVGBVRHI-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity towards cloned human 5-hydroxytryptamine 1A receptor expressed in Chinese hamster ovary (CHO) cells using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 260.34, ALogP 3.47, HBA 2, HBD 0, PSA 16.13, QED 0.58
Compound (SMILES): C[C@@H](O)CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: DWUSBSNQJAVZQW-LBBUWDOLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Tested for GH-releasing property using classical rat pituitary cell assay
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 572.75, ALogP 3.46, HBA 5, HBD 3, PSA 115.97, QED 0.27
Compound (SMILES): NCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CPMVWEHWZXUYFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.44, ALogP 0.03, HBA 6, HBD 4, PSA 161.45, QED 0.55
Compound (SMILES): NCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: MIWUDGNQEWPLJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.44, ALogP -1.12, HBA 9, HBD 4, PSA 187.23, QED 0.48
Compound (SMILES): CCCCc1ncc(C(=O)O)c(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIKey: UZEIWFSLLLRAPZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Compound was evaluated for binding affinity against AT1 receptor in rat liver
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.48, ALogP 3.98, HBA 7, HBD 3, PSA 129.57, QED 0.36
Compound (SMILES): CNCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: XVDJASFHUIQILX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 251.29, ALogP -1.66, HBA 7, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): NCC(=O)NS(=O)(=O)c1ccc(CO)cc1
InChIKey: WAALFAWEMKEKRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 244.27, ALogP -1.06, HBA 5, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): NCC(=O)NS(=O)(=O)c1nc2ccc(OCCO)cc2s1
InChIKey: VVNNPWSXVSMGQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 331.38, ALogP -0.57, HBA 8, HBD 3, PSA 131.61, QED 0.65
Compound (SMILES): NCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: VNCIQHZMLYJFBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 342.79, ALogP -1.47, HBA 6, HBD 4, PSA 175.44, QED 0.52
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)ccc2CC1=O
InChIKey: QRIIYZXQMOYHAI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase (MAO B)
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 222.63, ALogP 1.93, HBA 2, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): O=C(O)CC(O)C(=O)O.O=C1c2ccccc2CCC12CCN(Cc1ccc3ccccc3c1)CC2
InChIKey: QUQMOHUMJDEGJV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.48, ALogP 5.25, HBA 2, HBD 0, PSA 20.31, QED 0.63
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3cc(OC)c(OC)c(OC)c3)nn12
InChIKey: BZGUKWZZBROAAA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 382.42, ALogP 3.04, HBA 8, HBD 1, PSA 99.45, QED 0.52
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(Br)cc3)nn12
InChIKey: AEVGFNXLWBWXCW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 371.24, ALogP 3.77, HBA 5, HBD 1, PSA 71.76, QED 0.59
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(F)cc3)nn12
InChIKey: GFMITWSKUGIEPN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 310.34, ALogP 3.15, HBA 5, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): O=C(O)C1=Cc2cc(Br)ccc2CC1=O
InChIKey: ODNLTTFVQRQKJP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase (MAO B)
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 267.08, ALogP 2.04, HBA 2, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): CN(CCC(=O)c1ccccc1)CCC(=O)c1ccccc1
InChIKey: FCEMMQWGASQRTL-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(-c2n[nH]c(=S)s2)cc(C(C)(C)C)c1O.C[N+](C)(C)CCO
InChIKey: BIZSVVIRPJXFOI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.5, ALogP 4.79, HBA 5, HBD 2, PSA 46.01, QED 0.74
Compound (SMILES): CNCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: QJRULOWVWPKJHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 356.81, ALogP -1.21, HBA 6, HBD 4, PSA 161.45, QED 0.52
Compound (SMILES): CNCC(=O)Nc1ccc(S(N)(=O)=O)cc1I
InChIKey: SMBIYADAVUJYIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 369.18, ALogP 0.1, HBA 4, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): CNCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: MWCGRKXOOPYWIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 322.18, ALogP 0.25, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): NCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: XGWOUJYLRFBCTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 237.27, ALogP -1.92, HBA 7, HBD 3, PSA 141.06, QED 0.52
Compound (SMILES): O=C(O)CC(O)C(=O)O.O=C1c2ccccc2CCC12CCN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIKey: HDNQPZIPBLGWKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 2192 nM (pChEMBL 5.659999847412109)
Descriptors: MW 373.42, ALogP 5.12, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: IKYXUFYHDWVXST-XIGZGLEXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]NIC binding to alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 321.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): C[C@]1(/C=C/c2nnco2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: WXCAVYPVBXYTTO-UCMHIHBJSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta-lactamase
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 313.29, ALogP -0.72, HBA 7, HBD 1, PSA 130.67, QED 0.72
Compound (SMILES): C[C@]1(/C=C\Cl)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: TYKKTLGDDYOUFS-KCDLJULFSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta-lactamase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 279.7, ALogP -0.06, HBA 4, HBD 1, PSA 91.75, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(CC(=O)NCC#N)c3)cc2)CC1
InChIKey: FLKKEIPZPPWUDF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 2.29, HBA 4, HBD 1, PSA 59.37, QED 0.84
Compound (SMILES): NCC(=O)NCC(=O)NS(=O)(=O)c1ccc(CO)cc1
InChIKey: RZLVGUBUPQIBGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 301.32, ALogP -1.94, HBA 6, HBD 4, PSA 138.59, QED 0.48
Compound (SMILES): NCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: TVKNJIBIOICJKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 257.31, ALogP -1.05, HBA 4, HBD 3, PSA 115.28, QED 0.62
Compound (SMILES): NCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: CYJOHVGVSWHAAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 243.29, ALogP -1.09, HBA 4, HBD 3, PSA 115.28, QED 0.62
Compound (SMILES): O=C1c2ccc(Cl)cc2CCC12CCN(CCc1ccccc1)CC2
InChIKey: IWOPGTFNUXEULQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 353.89, ALogP 4.79, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): C[C@]1(/C=C/c2cncs2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: MXGCFDVNRRWXED-ORTLZNSKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Compound was tested for inhibition of Escherichia coli AmpC, class C of Beta-lactamase
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 328.37, ALogP 0.35, HBA 6, HBD 1, PSA 104.64, QED 0.8
Compound (SMILES): C[C@]1(C=CCO)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: UMPQSUPTTBQZIB-QVUDESDKSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta-lactamase
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 275.28, ALogP -1.27, HBA 5, HBD 2, PSA 111.98, QED 0.49
Compound (SMILES): C[C@]1(/C=C\C#N)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: JYGFUXUBGZBBAC-BJTZKDDDSA-N
Target: Class C beta-lactamase CMY-36 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: Q48435
Assay: Inhibition of Klebsiella pneumoniae HP205 cephalosporinase CMY-36 by UV spectrophotometer in presence of 100 uM of cephalothin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 270.27, ALogP -0.74, HBA 5, HBD 1, PSA 115.54, QED 0.52
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(O)cc3)nn12
InChIKey: XXKZVRKPSOZFQP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 308.35, ALogP 2.72, HBA 6, HBD 2, PSA 91.99, QED 0.6
Compound (SMILES): NCC(=O)NCC(=O)NS(=O)(=O)c1ccc(CCO)cc1
InChIKey: XGNGSTHEDUQCOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 315.35, ALogP -1.9, HBA 6, HBD 4, PSA 138.59, QED 0.46
Compound (SMILES): Oc1cccc2ccccc12
InChIKey: KJCVRFUGPWSIIH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 144.17, ALogP 2.55, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): O=C1c2ccc(F)cc2CCC1C1CCN(CCc2ccccc2)CC1
InChIKey: PFOHALKXQIXUFE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 351.47, ALogP 4.53, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): NCC(=O)NCC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UFGFJKICQJTKHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 379.4, ALogP -1.12, HBA 8, HBD 5, PSA 182.19, QED 0.4
Compound (SMILES): Cc1nc2[nH]cnc2c2nc(-c3ccccc3)nn12
InChIKey: MGPAPZZAOLVOQS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 250.27, ALogP 1.98, HBA 5, HBD 1, PSA 71.76, QED 0.56
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2Cl)c(CN2CCCCC2)c2ccccc21
InChIKey: CBTXBKZASCULII-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity for human Neuropeptide Y receptor type 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.35, ALogP 6.05, HBA 3, HBD 0, PSA 17.4, QED 0.52
Compound (SMILES): O=C(CN1CCC(N2CCCCC2)CC1)c1c(COc2ccc(Cl)cc2)n(CCC2CCNCC2)c2ccccc12
InChIKey: LALYZNGWBRRKHG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity for human Neuropeptide Y receptor type 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 577.21, ALogP 6.4, HBA 6, HBD 1, PSA 49.74, QED 0.28
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C1c2c(F)cc(F)cc2CCC12CCN(CCc1ccccc1)CC2
InChIKey: CKMRWVXKNQFRGQ-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 355.43, ALogP 4.42, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): O=C1CCc2ccccc2C12CCN(CCc1ccccc1)CC2
InChIKey: UJUUXTLMDOWTHO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.45, ALogP 3.78, HBA 2, HBD 0, PSA 20.31, QED 0.86
Compound (SMILES): OC1CCc2ccccc2C12CCN(CCc1ccccc1)CC2
InChIKey: BJKFVFJTQKVEQL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.46, ALogP 3.57, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): NCC(=O)NCC(=O)NNc1ccc(S(N)(=O)=O)cc1
InChIKey: FKIFGIZHFPIJND-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 301.33, ALogP -2.15, HBA 6, HBD 5, PSA 156.41, QED 0.38
Compound (SMILES): CCCCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)NCCO
InChIKey: HCQOANBAXGVZTC-BVFZWAKASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 2 in the presence of PMSF
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.54, ALogP 3.18, HBA 4, HBD 4, PSA 89.79, QED 0.24
Compound (SMILES): CCCCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: XZQKRCUYLKDPEK-USWFWKISSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 2 in the presence of PMSF
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.54, ALogP 4.21, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(CN2CCC(N3CCCCC3)CC2)c2ccccc21
InChIKey: VXWFKWYIVABMRT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity for human Neuropeptide Y receptor type 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.04, ALogP 5.86, HBA 4, HBD 0, PSA 20.64, QED 0.47
Compound (SMILES): C[C@H]1C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)C(C)(C)C)cc1
InChIKey: IPCPSNUGFLGJAU-YCRPNKLZSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Concentration required to inhibit the mammalian Chymotrypsinogen by 50% was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.47, ALogP 4.01, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIKey: IFTUCNITHWUROU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 4.68, HBA 5, HBD 1, PSA 71.76, QED 0.49
Compound (SMILES): CCCCCC1(/C=N/NC(N)=O)NC(=O)N(C)C1=O
InChIKey: ZJRDNPLJJKAVLL-NTUHNPAUSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibitory activity against human thymidine phosphorylase
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 269.3, ALogP 0.14, HBA 4, HBD 3, PSA 116.89, QED 0.28
Compound (SMILES): N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1ccccc1
InChIKey: MUJWBVGOOQHTTJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. A minimum of three measurements were recorded for each interaction.
Measurement: Kd = 10.71 nM (pChEMBL 7.96999979019165)
Descriptors: MW 332.39, ALogP 3.09, HBA 6, HBD 2, PSA 115.17, QED 0.71
Compound (SMILES): NCC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl
InChIKey: IVDRQODMKDJZCG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 377.23, ALogP -0.81, HBA 6, HBD 4, PSA 175.44, QED 0.53
Compound (SMILES): NCC(=O)NCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: DJZWACVLMZUPTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.4, ALogP -3.29, HBA 9, HBD 5, PSA 199.26, QED 0.29
Compound (SMILES): NCC(=O)NCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: OYAOKYMFRYPRMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 294.32, ALogP -2.8, HBA 8, HBD 4, PSA 170.16, QED 0.42
Compound (SMILES): CN(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)C(=N)N
InChIKey: QEKOHCUELKHCIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.51, ALogP -0.1, HBA 6, HBD 5, PSA 188.54, QED 0.29
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(C(=O)CN2CCC(N3CCCCC3)CC2)c2ccccc21
InChIKey: USPYPWGLVYWPCV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity for human Neuropeptide Y receptor type 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 480.05, ALogP 5.54, HBA 5, HBD 0, PSA 37.71, QED 0.42
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(CCN2CCC(N3CCCCC3)CC2)c2ccccc21
InChIKey: PHVWIWDLCSPLSG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity for human Neuropeptide Y receptor type 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.07, ALogP 5.9, HBA 4, HBD 0, PSA 20.64, QED 0.43
Compound (SMILES): Nc1[nH]cc[n+]1Cc1[nH]c(=O)[nH]c(=O)c1Br
InChIKey: CIBOPDUQCNMGFE-UHFFFAOYSA-O
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibitory concentration against thymidine phosphorylase of Escherichia coli
Measurement: IC50 <= 18.7 nM (pChEMBL 7.728000164031982)
Descriptors: MW 287.1, ALogP -0.93, HBA 3, HBD 4, PSA 111.41, QED 0.54
Compound (SMILES): CNCC(=O)NNc1ccc(S(N)(=O)=O)cc1
InChIKey: LZBBFKAHFSOTKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 258.3, ALogP -1, HBA 5, HBD 4, PSA 113.32, QED 0.51
Compound (SMILES): CNCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KXKAUMUQOICGOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 243.29, ALogP -0.51, HBA 4, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): NCC(=O)NNc1ccc(S(N)(=O)=O)cc1
InChIKey: ATOIZLGOZVMFQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 244.28, ALogP -1.26, HBA 5, HBD 4, PSA 127.31, QED 0.49
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CNC(=O)CN
InChIKey: IQXRPQJFASFEKZ-IZZDOVSWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 308.35, ALogP -3.37, HBA 8, HBD 3, PSA 162.53, QED 0.53
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: HWIVJEDAPLKYBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.5, ALogP -2, HBA 10, HBD 5, PSA 216.33, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(CN2CCC(C3CCc4ccccc4C3=O)CC2)cc1
InChIKey: ZEQHXVDOFWGIOA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 375.56, ALogP 5.64, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CN(CC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1)C(=N)N
InChIKey: RCMWOTCXCCDSQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 342.41, ALogP -0.29, HBA 6, HBD 4, PSA 155.26, QED 0.44
Compound (SMILES): CC(C)Nc1ccc(-c2cccc(N)c2)c(CC(=O)NCc2ccc(C(=N)N)cc2)c1F
InChIKey: UIFFGJRELUIVDZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.53, ALogP 4.04, HBA 4, HBD 5, PSA 117.02, QED 0.21
Compound (SMILES): CC(C)/N=C1\C=C(O)C(c2ccccc2)=C(CC(=O)NCc2ccc(C(=N)N)cc2)C1=O
InChIKey: HQIAPQIELKADEN-ZTKZIYFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.51, ALogP 3.3, HBA 5, HBD 4, PSA 128.63, QED 0.31
Compound (SMILES): CN(CCCc1ccccc1)CCCc1ccccc1
InChIKey: FFVCTUJVWQOUBJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 267.42, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1c(NC(C)C)ccc(-c2ccccc2)c1CC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: YVHLXJWWXOTYST-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.55, ALogP 4.33, HBA 4, HBD 4, PSA 100.23, QED 0.3
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
InChIKey: MUSFCRGEWKAWEE-FSSWDIPSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]NIC binding to alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 323.48, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](N)CC1
InChIKey: MDSVGJAUFNXYRR-WTGUMLROSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition against bovine trypsin was determined
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 386.54, ALogP 1.44, HBA 4, HBD 3, PSA 87.46, QED 0.66
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1
InChIKey: YGUVOOUQYJTATD-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 4641 nM (pChEMBL 5.329999923706055)
Descriptors: MW 404.56, ALogP 3.87, HBA 4, HBD 1, PSA 59.37, QED 0.71
Compound (SMILES): Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C1CCCCC1)C1CCCCC1
InChIKey: CVJJKAXDDGZLEP-LITSAYRRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine trypsin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 583.82, ALogP 5.56, HBA 6, HBD 3, PSA 126.65, QED 0.37
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CCO)CC3)cc2)c1
InChIKey: WNBYROIOFHRCHS-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.58, ALogP 3.24, HBA 5, HBD 2, PSA 79.6, QED 0.59
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C(C)(C)C)CC3)cc2)c1
InChIKey: VQYXNZIEKJIVRK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1667 nM (pChEMBL 5.78000020980835)
Descriptors: MW 446.64, ALogP 5.04, HBA 4, HBD 1, PSA 59.37, QED 0.61
Compound (SMILES): CC(=O)CN1CCN(c2ccc(-c3cccc(C(CC(C)C)C(=O)NCC#N)c3)cc2)CC1
InChIKey: VERRQZHHHXASLV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 2163 nM (pChEMBL 5.670000076293945)
Descriptors: MW 446.6, ALogP 3.83, HBA 5, HBD 1, PSA 76.44, QED 0.59
Compound (SMILES): CN(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1)C(=N)N
InChIKey: SBFWAKKPTKSXHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.51, ALogP -0.1, HBA 6, HBD 5, PSA 188.54, QED 0.29
Compound (SMILES): CN(CC(=O)Nc1ccc(S(=O)(=O)/N=c2\sc(S(N)(=O)=O)nn2C)cc1)C(=N)N
InChIKey: RLZHDVSWTRNLIA-UNOMPAQXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 462.54, ALogP -1.82, HBA 9, HBD 4, PSA 206.69, QED 0.28
Compound (SMILES): CN(CC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)C(=N)N
InChIKey: DCHWBJNKHKXUAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 364.41, ALogP -2.54, HBA 8, HBD 5, PSA 197.25, QED 0.2
Compound (SMILES): CN(CC(=O)NS(=O)(=O)c1ccc(CCO)cc1)C(=N)N
InChIKey: YACUPCZEGXPESB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 314.37, ALogP -1.15, HBA 5, HBD 4, PSA 136.58, QED 0.39
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(-n3cnnn3)cc2)c1
InChIKey: IKNQSUNXNUHSTL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.45, ALogP 3.1, HBA 6, HBD 1, PSA 96.49, QED 0.64
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C(N)=O)cc2)c1
InChIKey: UPARRLOVIJKCQH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 3.22, HBA 3, HBD 2, PSA 95.98, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NS(=O)(=O)Cc1ccccc1
InChIKey: DPAUUXUZXKZLOZ-FTJBHMTQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 574.53, ALogP 4.33, HBA 4, HBD 2, PSA 95.58, QED 0.38
Compound (SMILES): N=C(N)c1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: RDSVRCGNSLPORJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin using human purified enzymes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 462.5, ALogP 1.51, HBA 8, HBD 4, PSA 182.73, QED 0.25
Compound (SMILES): CCCCCCCC[C@H]1C[C@](CC)(c2ccncc2)C(=O)NC1=O
InChIKey: FMESRHWFJJFVEB-OXJNMPFZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.47, ALogP 4.14, HBA 3, HBD 1, PSA 59.06, QED 0.55
Compound (SMILES): CCCCC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: XZQKRCUYLKDPEK-HDKKLVKUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 2 in the presence of PMSF
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.54, ALogP 4.21, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)n1)C(C1CCCCC1)C1CCCCC1
InChIKey: GBZBLLVKJIQDQX-LADGPHEKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro iinhibitory activity against bovine trypsin
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 561.79, ALogP 5, HBA 7, HBD 3, PSA 126.65, QED 0.41
Compound (SMILES): COc1cccc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1OC
InChIKey: CFOLDWHTVLAWTI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 354.45, ALogP 3.1, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): C=CCSSSCC=C
InChIKey: UBAXRAHSPKWNCX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 178.35, ALogP 3.39, HBA 3, HBD 0, PSA 0, QED 0.35
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2c(Br)sc3nc(N)nc(N)c23)c1
InChIKey: MWGRAFGHTLYYMR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii Dihydrofolate Reductase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.32, ALogP 3.27, HBA 8, HBD 2, PSA 99.52, QED 0.65
Compound (SMILES): CN(CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)C(=N)N
InChIKey: FCHMBSURKDQMKR-IZZDOVSWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 307.36, ALogP -2.62, HBA 7, HBD 3, PSA 160.52, QED 0.41
Compound (SMILES): COc1cc(NCc2c(Br)sc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: VMSSMKPLAXEQHX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii Dihydrofolate Reductase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 440.32, ALogP 3.26, HBA 9, HBD 3, PSA 117.54, QED 0.53
Compound (SMILES): CN(CC(=O)NS(=O)(=O)c1ccc(CO)cc1)C(=N)N
InChIKey: MFLJDJBCMFYURZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 300.34, ALogP -1.19, HBA 5, HBD 4, PSA 136.58, QED 0.4
Compound (SMILES): CN(CC(=O)NS(=O)(=O)c1nc2ccc(OCCO)cc2s1)C(=N)N
InChIKey: ABEINLXYVVBZFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.44, ALogP -0.7, HBA 8, HBD 4, PSA 158.7, QED 0.36
Compound (SMILES): CN(CC(=O)NS(=O)(=O)c1nc2ccc(O)cc2s1)C(=N)N
InChIKey: JSBXKENODQYJRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 343.39, ALogP -0.37, HBA 7, HBD 4, PSA 149.47, QED 0.44
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccccc2)c1
InChIKey: BNUJXKLKLWZLCQ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 306.41, ALogP 4.12, HBA 2, HBD 1, PSA 52.89, QED 0.82
Compound (SMILES): Nc1nc(N)c2c(CNc3cc(Cl)c(-n4cccc4)c(Cl)c3)c(Br)sc2n1
InChIKey: BNDQSOWRPYRPJM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii Dihydrofolate Reductase
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 484.21, ALogP 5.33, HBA 7, HBD 3, PSA 94.78, QED 0.36
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1ccc(-c2ccccc2)cc1
InChIKey: ACUIHGJHWPHNRR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 4.12, HBA 2, HBD 1, PSA 52.89, QED 0.82
Compound (SMILES): CC(=O)C1C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NC(C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)CSSC1(C)C
InChIKey: GYFGNZUSQUDKII-HUYHNIRLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration of peptide at 50% maximal cAMP generation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1561.86
Compound (SMILES): CC(=O)[C@@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: JKJKHYOUTNOITO-KEJHGIAHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against human melanocortin receptor human Melanocortin 4 receptor was determined
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1590.86
Compound (SMILES): COc1ccc(OC)c(NCc2c(Br)sc3nc(N)nc(N)c23)c1
InChIKey: IUODCQSHQYCGJI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii Dihydrofolate Reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.3, ALogP 3.25, HBA 8, HBD 3, PSA 108.31, QED 0.59
Compound (SMILES): COc1cc(N(C)Cc2c(Br)sc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: HPGJTMPJCSSCEX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii Dihydrofolate Reductase
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 454.35, ALogP 3.28, HBA 9, HBD 2, PSA 108.75, QED 0.58
Compound (SMILES): C[C@H]1C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1
InChIKey: BRYGRWNTDBRNDJ-YVEFUNNKSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Concentration required to inhibit the mammalian Chymotrypsinogen by 50% was determined
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.36, ALogP 2.48, HBA 4, HBD 2, PSA 95.94, QED 0.8
Compound (SMILES): Nc1cc(-n2nnnc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2F)ccc1Cl
InChIKey: JDAZRFZGWTVXFQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin using human purified enzymes
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 429.84, ALogP 2.53, HBA 7, HBD 2, PSA 119.03, QED 0.61