lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: MMKZDDDDODERSJ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of 0.5 nM [3H]nisoxetine binding to Norepinephrine transporter
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NPJIOCBFOAHEDO-AVWFULIKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of Tachykinin receptor 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 808.98, ALogP 1.97, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): O=C1NS(=O)(=O)c2ccccc21
InChIKey: CVHZOJJKTDOEJC-UHFFFAOYSA-N
Target: Alpha carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: B5SU02
Assay: Inhibition of cloned Stylophora pistillata alpha-CA expressed in human HEK293 cells by stopped-flow CO2 assay
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 183.19, ALogP 0.12, HBA 3, HBD 1, PSA 63.24, QED 0.62
Compound (SMILES): CC(C)Cc1cccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1
InChIKey: MAOGCCYMZYSJDX-NYMACZPPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase-A (MMP-2)
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 495.66, ALogP 4.42, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): Cc1cc(C)cc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1
InChIKey: NNDUTDPDZHXRRE-QDSKXPNFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase-A (MMP-2)
Measurement: Ki = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 467.61, ALogP 3.84, HBA 4, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OCC(C)C
InChIKey: HESMZQCHCXNOIK-QJPTWQEYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 200.45 nM (pChEMBL 6.699999809265137)
Descriptors: MW 270.33, ALogP 0.27, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OCCCc1ccc(-c2ccccc2)cc1
InChIKey: WLWJACADVNSTQF-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 408.5, ALogP 2.92, HBA 4, HBD 3, PSA 101.65, QED 0.58
Compound (SMILES): CC[C@H](CCc1ccccc1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: GLTBEVKCDJQDEE-FCGDIQPGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 360.45, ALogP 2.03, HBA 4, HBD 3, PSA 101.65, QED 0.66
Compound (SMILES): CC[C@@H](CCc1ccccc1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: GLTBEVKCDJQDEE-INDMIFKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.45, ALogP 2.03, HBA 4, HBD 3, PSA 101.65, QED 0.66
Compound (SMILES): CCC(CC)O[C@@H]1C(F)=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: DTBDFNJXZHXCFW-CYZMBNFOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase from influenza virus neuraminidase B/Lee/40.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 302.35, ALogP 1.1, HBA 4, HBD 3, PSA 101.65, QED 0.68
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: TXXPTEJSSVMAFL-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase in Influenza A virus A/Sachsen/6/02(H3N2) using Na-star as substrate preincubated for 10 to 30 mins followed by substrate addition measured after 10 to 30 mins by chemiluminescence-based assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 326.4, ALogP 0.33, HBA 4, HBD 5, PSA 137.53, QED 0.34
Compound (SMILES): CCc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: PXKAFPXSNMQDMU-YGOYIFOWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase-A (MMP-2)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 467.61, ALogP 3.78, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(C)cc1)N2
InChIKey: YUMUSCBAOZYAIX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of 0.5 nM [3H]WIN-35248 from Dopamine transporter
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 259.35, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C/c1ccco1
InChIKey: XHXFSCFVKOCKSR-XFXZXTDPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.23, ALogP 2.62, HBA 4, HBD 0, PSA 51.8, QED 0.6
Compound (SMILES): CN(C1CCCCC1)[C@@H](CC(=O)O)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=N)N)CC1
InChIKey: LWPWODBKDAPVFD-FPOVZHCZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory effect on Coagulation factor Xa (FXa) from bovine plasma
Measurement: Ki = 4.97 nM (pChEMBL 8.300000190734863)
Descriptors: MW 465.64, ALogP 2.24, HBA 5, HBD 3, PSA 123.19, QED 0.35
Compound (SMILES): CCCO[C@@H]1C=C(C(=O)O)C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIKey: JPGVNBPJSYNZSP-HBNTYKKESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 2.004 nM (pChEMBL 8.699999809265137)
Descriptors: MW 298.34, ALogP -0.66, HBA 4, HBD 4, PSA 140.03, QED 0.38
Compound (SMILES): CC(=O)N[C@H]1[C@H](O)C=C(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: DLBPVPLABVAVJF-XLPZGREQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 256.26, ALogP -2.09, HBA 4, HBD 5, PSA 151.03, QED 0.29
Compound (SMILES): CN1CCC(C2=CN=CCC2)C1
InChIKey: GWBIBWHPIKQCCD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibitory concentration against [3H]spiperone binding to Dopamine receptor D3 expressed in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 164.25, ALogP 1.69, HBA 2, HBD 0, PSA 15.6, QED 0.58
Compound (SMILES): COc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc1
InChIKey: OGVIBBZMKHYOMI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 324.39, ALogP 2.14, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): C=CCC[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: UHCPLNBCYFXVSL-PUHATCMVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Ability to induce human IL-6 assay in A549 lung carcinoma cell line.
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 366.48, ALogP 5.08, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): Cc1c(CN(C)c2cc(Cl)c(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: SSRULYXLEIMTOP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 397.7, ALogP 4.09, HBA 6, HBD 2, PSA 93.95, QED 0.65
Compound (SMILES): Cc1c(CNc2cc(Cl)c(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: CWTSTOMTDDHBJU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.67, ALogP 4.07, HBA 6, HBD 3, PSA 102.74, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(C(C)C)cc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: XXOYKWAQHGQSOT-YNJKOYDBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase-A (MMP-2)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 481.64, ALogP 4.34, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): CCCN1CCC(c2cccc3ccccc23)C1
InChIKey: JPGGRFYDEHKZFB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibitory concentration against [3H]spiperone binding to Dopamine receptor D3 expressed in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 239.36, ALogP 4.04, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCN1CCC(c2ccccc2)C1
InChIKey: SUMWVMTWESCBLU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against [3H]spiperone binding to Dopamine receptor D3 expressed in CHO-K1 cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 189.3, ALogP 2.89, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(F)cc1
InChIKey: IPYQHDGIOUODBE-KKUQBAQOSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P15104
Assay: Ability to induce human glutamine synthetase in skeletal muscle cells
Measurement: EC50 = 129.2 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.5, ALogP 5.8, HBA 3, HBD 1, PSA 38.05, QED 0.58
Compound (SMILES): C=CC[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: QELYUNHSBLBUDL-HJNYFJLDSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P15104
Assay: Ability to induce human glutamine synthetase in skeletal muscle cells
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 352.45, ALogP 4.69, HBA 3, HBD 1, PSA 38.05, QED 0.81
Compound (SMILES): CC(C)(C)[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: XAMZHALVIXXTIZ-LSWJPFSZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.5, ALogP 5.16, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): CCCN1CCC(c2cccc(O)c2)C1
InChIKey: WPYVGSUSOOZONM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against [3H]spiperone binding to Dopamine receptor D3 expressed in CHO-K1 cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 205.3, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCCN1CCC(C2CCCCC2)C1
InChIKey: UMDPCWOWMSWVNT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibitory concentration against [3H]spiperone binding to Dopamine receptor D3 expressed in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 195.35, ALogP 3.3, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CCCCO[C@@H]1C=C(C(=O)O)C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIKey: KSPORGXVFPIYIQ-QJPTWQEYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 312.37, ALogP -0.27, HBA 4, HBD 4, PSA 140.03, QED 0.29
Compound (SMILES): Cc1c(CN(C)c2ccc(Cl)cc2)cnc2nc(N)nc(N)c12
InChIKey: BTLVDELGQBAEOL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 328.81, ALogP 2.79, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)cc1
InChIKey: LMWKGVHGBOZNCF-GPXOXTDOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for human glucocorticoid receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.48, ALogP 5.63, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(S(C)(=O)=O)c2)C1
InChIKey: GZVBVBMMNFIXGE-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 281.42, ALogP 2.68, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): CCCN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: MVBKJLXZIXBXKY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against [3H]spiperone binding to Dopamine receptor D3 expressed in CHO-K1 cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 337.36, ALogP 3.11, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): Oc1cccc2cccnc12
InChIKey: MCJGNVYPOGVAJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's reaction
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 145.16, ALogP 1.94, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): CCCCCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: YECXRZFUGGIMCT-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 150.31 nM (pChEMBL 6.820000171661377)
Descriptors: MW 298.38, ALogP 1.2, HBA 4, HBD 3, PSA 101.65, QED 0.58
Compound (SMILES): Cc1c(CN(C)c2ccc(Br)cc2)cnc2nc(N)nc(N)c12
InChIKey: NBUVTFAJUBVQKG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 373.26, ALogP 2.9, HBA 6, HBD 2, PSA 93.95, QED 0.73
Compound (SMILES): Cc1c(CN(C)c2ccccc2Cl)cnc2nc(N)nc(N)c12
InChIKey: QMVOOQAFYQMKFM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 328.81, ALogP 2.79, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1
InChIKey: LYXKFNHUJJDTIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat frontal cortex membranes
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 492, ALogP 2.86, HBA 7, HBD 0, PSA 79.39, QED 0.57
Compound (SMILES): c1ccc2c(C3CCNC3)cccc2c1
InChIKey: KTMCVZGLGDBGJZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibitory concentration against [3H]spiperone binding to Dopamine receptor D3 expressed in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 197.28, ALogP 2.92, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccsc1
InChIKey: ZYRBSUDYHJGRMJ-KMDXXIMOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 408.54, ALogP 5.73, HBA 4, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2csc3cc(F)ccc23)CC1
InChIKey: ADEBGCBREGNKQR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 436.55, ALogP 4.93, HBA 4, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: SEUZUJAHDYTJMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat frontal cortex membranes
Measurement: Ki = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 457.55, ALogP 2.2, HBA 7, HBD 0, PSA 79.39, QED 0.62
Compound (SMILES): CC(C)(O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: GHBCSFBTMZBWKU-CTNGQTDRSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P15104
Assay: Ability to induce human glutamine synthetase in skeletal muscle cells
Measurement: EC50 = 181.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 340.44, ALogP 4.53, HBA 3, HBD 1, PSA 38.05, QED 0.87
Compound (SMILES): C[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: GZUNIDQZQNDLTI-VIZZQPHQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 326.42, ALogP 4.14, HBA 3, HBD 1, PSA 38.05, QED 0.9
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CCC(c2nsc3cc(F)ccc23)CC1
InChIKey: QIPYUWJXXSEQGT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 439.56, ALogP 4.42, HBA 5, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): O=C(CCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccc(F)cc1
InChIKey: QHORYEWITOZOQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat frontal cortex membranes
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 384.45, ALogP 3.38, HBA 5, HBD 0, PSA 42.01, QED 0.71
Compound (SMILES): Cc1c(CNc2ccccc2Cl)cnc2nc(N)nc(N)c12
InChIKey: KJZRLZPNYSLYNT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 314.78, ALogP 2.76, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): CCCCCCCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: QPGLIZFPRZQICS-ARFHVFGLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 180.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 326.44, ALogP 1.98, HBA 4, HBD 3, PSA 101.65, QED 0.53
Compound (SMILES): c1ccc(CCCCN2CCN(c3cccc4c3OCCO4)CC2)cc1
InChIKey: ZKRPGPXPNMTYOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was tested for its potency against 5-hydroxytryptamine 1A receptor in rat frontal cortex membranes (experiment 1)
Measurement: Kd = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 352.48, ALogP 3.6, HBA 4, HBD 0, PSA 24.94, QED 0.74
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(F)cc1
InChIKey: LMWKGVHGBOZNCF-VJTSUQJLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 406.48, ALogP 5.63, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1
InChIKey: DCRIZPCIYLJCDA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 310.36, ALogP 2.12, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): COc1cccc(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: SZCIRFNJPTVWPC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 310.36, ALogP 2.12, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): COc1ccccc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: DGGYLBYPEWHPKL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 310.36, ALogP 2.12, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): O=C(NCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccc(F)cc1
InChIKey: GTEYGWXMYSXCRZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 385.44, ALogP 2.15, HBA 5, HBD 1, PSA 54.04, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KVDBGDCILMZLFK-FVTGJFDSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity towards Opioid receptor delta 1 was determined by evaluating the inhibitory activity towards electrically stimulated mouse vas deferens
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1432.79
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OXGUCUVFOIWWQJ-HQBVPOQASA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): CCOC(=O)C(=O)C(CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: YZLUMOPBLNSSPR-WIXBZOCESA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine cathepsin D
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 587.76, ALogP 4.24, HBA 7, HBD 3, PSA 139.9, QED 0.22
Compound (SMILES): O=C(CCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccccc1
InChIKey: SBYDNCUVUQOIOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat frontal cortex membranes
Measurement: Ki = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 366.46, ALogP 3.24, HBA 5, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NS(=O)(=O)c3ccc(/N=N/c4ccccc4)cc3)[C@@H]1C2
InChIKey: ZHCHETZUAKVCKK-QOTGUNIOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TXA2 receptor (TP) assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 509.67, ALogP 6.63, HBA 5, HBD 2, PSA 108.19, QED 0.2
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C/c1ccccc1
InChIKey: DBPNBHOCUSFGKI-KAMYIIQDSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 249.27, ALogP 3.03, HBA 3, HBD 0, PSA 38.66, QED 0.61
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CCC2CCCCC2)CCC314
InChIKey: ZCPJXWILZUQAFH-NAHIKVKWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Compound was evaluated for its ability to displace [3H]U-69593 in CHO cells expressing the cloned Opioid receptor kappa 1
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 470.61, ALogP 5.13, HBA 4, HBD 3, PSA 68.72, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC/N=C(/N)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JXBVHXCJLPXFAO-PXTMTJACSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity towards Opioid receptor delta 1 was determined by evaluating the inhibitory activity towards electrically stimulated mouse vas deferens
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1389.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC/N=C(/N)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JXBVHXCJLPXFAO-SAIGEHQASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity towards Opioid receptor delta 1 was determined by evaluating the inhibitory activity towards electrically stimulated mouse vas deferens
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1389.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SUPKCEIYQPWSIT-CDKNDKCCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity towards Opioid receptor delta 1 was determined by evaluating the inhibitory activity towards electrically stimulated mouse vas deferens
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1451.79
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NS(=O)(=O)c3ccc4oc5ccccc5c4c3)[C@@H]1C2
InChIKey: QDVZOVQVLGNECE-PBKCRPDDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TXA2 receptor (TP) assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 495.64, ALogP 6.12, HBA 4, HBD 2, PSA 96.61, QED 0.28
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccccc3)[C@@H]1C2
InChIKey: MIWWWWRKAQVMDU-YKEBRPLOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TXA2 receptor (TP) assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 369.51, ALogP 4.67, HBA 2, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SUPKCEIYQPWSIT-XNKRCNKPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity towards Opioid receptor delta 1 was determined by evaluating the inhibitory activity towards electrically stimulated mouse vas deferens
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1451.79
Compound (SMILES): Cc1c(CNc2ccccc2)cnc2nc(N)nc(N)c12
InChIKey: HXPWAEYYJWNMHC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 280.33, ALogP 2.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): CCCCCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: NBFHISOWVILQNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 253.32, ALogP 2.02, HBA 3, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): Cc1c(CN(C)c2ccc(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: JHSUWQJDEDXPGP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 363.25, ALogP 3.44, HBA 6, HBD 2, PSA 93.95, QED 0.74
Compound (SMILES): CCC(C)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: NBPCTNCMEVLERJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 343.4, ALogP 2.59, HBA 4, HBD 1, PSA 80.31, QED 0.79
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccc(/N=N/c4ccccc4)cc3)[C@@H]1C2
InChIKey: RFRHNFFCIHBRMR-MOIXHWQTSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TXA2 receptor (TP) assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 473.62, ALogP 7.08, HBA 4, HBD 2, PSA 91.12, QED 0.22
Compound (SMILES): O=C1NCc2ccccc21
InChIKey: PXZQEOJJUGGUIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 133.15, ALogP 0.93, HBA 1, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): CCCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: OZPCIPJYBDQSKH-QJPTWQEYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 300.61 nM (pChEMBL 6.519999980926514)
Descriptors: MW 270.33, ALogP 0.42, HBA 4, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): CCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: YUHQWGSXKIGZSX-IVZWLZJFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 2004.47 nM (pChEMBL 5.699999809265137)
Descriptors: MW 242.28, ALogP -0.36, HBA 4, HBD 3, PSA 101.65, QED 0.62
Compound (SMILES): Cc1cc(C)c2oc(=O)n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c2c1
InChIKey: XXDFZPIGFGKHOT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in Chinese Hamster Ovary (CHO) cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 483.59, ALogP 3.47, HBA 7, HBD 0, PSA 92.83, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WAQSKPSRNCKKCL-AVQQMTKPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity towards Opioid receptor delta 1 was determined by evaluating the inhibitory activity towards electrically stimulated mouse vas deferens
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1433.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VORCMPXWODNVBK-USWYQPAPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity towards Opioid receptor delta 1 was determined by evaluating the inhibitory activity towards electrically stimulated mouse vas deferens
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 1460.8
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3cc4c(cc32)CCCC4)CC1
InChIKey: MMSKDIBKZJETID-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in Chinese Hamster Ovary (CHO) cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 509.63, ALogP 3.74, HBA 7, HBD 0, PSA 92.83, QED 0.47
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccc(N=[N+]=[N-])c(I)c2)CC1
InChIKey: JIKKFDNOPPSUCH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Opioid receptor kappa 1 apparent binding constant from guinea pig cerebellum using [3H]diprenorphine binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 561.42, ALogP 5.23, HBA 5, HBD 0, PSA 98.61, QED 0.15
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(c3cccnc3)=CCC12
InChIKey: GYJZZAJJENTSTP-VYAPPMEMSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 347.5, ALogP 5.61, HBA 2, HBD 0, PSA 29.96, QED 0.66
Compound (SMILES): CCCCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: OVHVVWXDKDMZQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 239.3, ALogP 1.63, HBA 3, HBD 0, PSA 54.45, QED 0.81
Compound (SMILES): Oc1c(Cl)cc(-c2cc(Cl)c(O)c(Cl)c2)cc1Cl
InChIKey: YCYDXOVJXVALHY-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Stabilization of recombinant human wild type TTR expressed in Escherichia coli BL21 (DE3) assessed as inhibition of amyloid beta formation by measuring turbidity preincubated for 30 mins followed by lowering pH from 7.2 to 4.4 measured after 72 hrs by microplate spectrophotometric method
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.99, ALogP 5.38, HBA 2, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): Cc1ccc2c(C(=O)O)c(O)c(O)c(C(C)C)c2c1
InChIKey: OLCFWQNMCDUEMF-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Compound was tested for binding activity to human serum albumin (HSA)
Measurement: Kd = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 260.29, ALogP 3.38, HBA 3, HBD 3, PSA 77.76, QED 0.72
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)c2c1C
InChIKey: HLFGYAZPYDYTFN-WKILWMFISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against binding of [3H]CGS-21680 to human A2a receptor (hA2a) using competition binding assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 336.44, ALogP 3.96, HBA 4, HBD 3, PSA 73.83, QED 0.68
Compound (SMILES): Cc1nc2nc(-c3ccccc3)[nH]c(N[C@H](C)c3ccccc3)c-2c1C
InChIKey: UEHRRIBODAEUFE-MRXNPFEDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against binding of the [3H]DPCPX to human A1 receptor (hA1) radioligands using competition binding assay
Measurement: Ki = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 342.45, ALogP 5.37, HBA 3, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): CCN1/C(=C/C=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: OYVFJKVYVDYPFV-UHFFFAOYSA-M
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.62, ALogP 6.81, HBA 3, HBD 0, PSA 7.12, QED 0.32
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4cnccc34)nc21
InChIKey: LUYCFGBPBPYQHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition against HIV-1 mutant K103N reverse transcriptase at 1 mM
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 370.42, ALogP 3.77, HBA 5, HBD 1, PSA 78.01, QED 0.58
Compound (SMILES): NC(=O)c1cccc(N)c1
InChIKey: GSCPDZHWVNUUFI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 136.15, ALogP 0.37, HBA 2, HBD 2, PSA 69.11, QED 0.55
Compound (SMILES): O=C(O)CC1(CC(=O)O)CCCC1
InChIKey: FWPVKDFOUXHOKQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lense aldose reductase using DL-glyceraldehyde as substrate by spectrofluorometric analysis
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 186.21, ALogP 1.5, HBA 2, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): CCN1/C(=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: MNQDKWZEUULFPX-UHFFFAOYSA-M
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.59, ALogP 6.25, HBA 3, HBD 0, PSA 7.12, QED 0.37
Compound (SMILES): Nc1nc2c(Cc3cccnc3)c[nH]c2c(=O)[nH]1
InChIKey: DOHVAKFYAHLCJP-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 241.25, ALogP 0.82, HBA 4, HBD 3, PSA 100.45, QED 0.62
Compound (SMILES): CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: VZBILKJHDPEENF-UHFFFAOYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 365.55, ALogP 5.7, HBA 3, HBD 0, PSA 7.12, QED 0.55
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(N[C@@H]3CCCCNC3=O)c2c1C
InChIKey: AWPURNFXMIKEIM-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against binding of [3H]CGS-21680 to human A2a receptor (hA2a) using competition binding assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 349.44, ALogP 3.32, HBA 4, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): Nc1nc(O)c2[nH]cc([C@H](CC(=O)O)c3cccc(Cl)c3)c2n1
InChIKey: YDWZQOZLILLLMU-SECBINFHSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: Ki = 148.8 nM (pChEMBL 6.829999923706055)
Descriptors: MW 332.75, ALogP 2.51, HBA 5, HBD 4, PSA 125.12, QED 0.58
Compound (SMILES): Oc1[nH]cnc2c(Cc3ccccc3)cnc1-2
InChIKey: QNBBIHMYZYWMII-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 225.25, ALogP 2.21, HBA 3, HBD 2, PSA 61.8, QED 0.7
Compound (SMILES): Cc1oc(-c2cccs2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: KWSPYUOBNIMILB-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation of reporter assay by human Peroxisome proliferator activated receptor alpha in CV-1 cells
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 463.56, ALogP 5.8, HBA 6, HBD 1, PSA 81.79, QED 0.32
Compound (SMILES): Cc1oc(-c2cccs2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: KWSPYUOBNIMILB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of reporter assay by PPAR gamma receptor in CV-1 cells
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 463.56, ALogP 5.8, HBA 6, HBD 1, PSA 81.79, QED 0.32
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(N[C@@H]3Cc4ccccc4[C@H]3O)c2c1C
InChIKey: AQAMSAQCNMJLLH-UYAOXDASSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against binding of the [3H]DPCPX to human A1 receptor (hA1) radioligands using competition binding assay
Measurement: Ki = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.46, ALogP 4.31, HBA 4, HBD 3, PSA 73.83, QED 0.5
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of cyclooxygenase activity of COX1 in sheep seminal vesicle in presence of 1 mM phenol by cyclooxygenase assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): CC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1
InChIKey: BVXOJUBMZXXUTK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected with hERG voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 456.49, ALogP 4.46, HBA 5, HBD 1, PSA 78.52, QED 0.38
Compound (SMILES): Cc1ccc2nc(-c3ccc(Br)cc3)cn2c1
InChIKey: OUTIKDPVXLJCLK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 287.16, ALogP 4.07, HBA 2, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NIOCOJFPGCXNKL-ZKZXETMPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against human Cathepsin D
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 893.01, ALogP -1.74, HBA 12, HBD 12, PSA 375.84, QED 0.04
Compound (SMILES): NC1=Nc2cccc3cccc(c23)N1
InChIKey: UNDUSVBXIVZGOQ-UHFFFAOYSA-N
Target: Na(+)/H(+) antiporter NhaA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P13738
Assay: Antiporter activity in Escherichia coli K12 wild type EcNhaA W62C mutant assessed as effect on sodium chloride-induced pH changes by acridine orange fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 183.21, ALogP 2.21, HBA 3, HBD 2, PSA 50.41, QED 0.66
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3cc([N+](=O)[O-])ccc3c2c1
InChIKey: ZMBBKVGMOIMAPX-ODJFZNCDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human platelets
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 512.58, ALogP 5.39, HBA 6, HBD 2, PSA 139.75, QED 0.16
Compound (SMILES): O=c1[nH]c2c(O)ccc(CCNCCS(=O)(=O)CCCOCCc3ccccc3)c2s1
InChIKey: DBCKRBGYGMVSTI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.61, ALogP 2.49, HBA 7, HBD 3, PSA 108.49, QED 0.34
Compound (SMILES): C=C1CC(Cn2cc(Br)c(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O
InChIKey: PIBKIDIBQULXPL-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 453.29, ALogP 3.36, HBA 5, HBD 1, PSA 81.16, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: DPJXIUXSMVOLCY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor of rat kidney medulla.
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 510.81, ALogP 6.91, HBA 3, HBD 1, PSA 54.34, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O
InChIKey: PHEDXBVPIONUQT-RGYGYFBISA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]-phorbol 12,13-dibutyrate (PDBu) binding to human recombinant protein kinase C delta
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 616.84, ALogP 5.75, HBA 8, HBD 3, PSA 130.36, QED 0.12