lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(CO)c1
InChIKey: NUXIPOBJYISIHW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 3160 nM (pChEMBL 5.5)
Descriptors: MW 225.29, ALogP 0.92, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](CC(=O)Oc2ccc(C(=O)c3ccccc3)cc2)C1=O
InChIKey: QSRIHSVMAZGJRC-SSEXGKCCSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 576.73, ALogP 8, HBA 7, HBD 1, PSA 106.97, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](CC(=O)Oc2cccc(C(=O)c3ccccc3)c2)C1=O
InChIKey: QWHFBKKUXPBZKM-SSEXGKCCSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 576.73, ALogP 8, HBA 7, HBD 1, PSA 106.97, QED 0.06
Compound (SMILES): CC(C)N(CC(O)c1ccc(C#N)cc1)C(=O)Nc1ccccc1
InChIKey: ZQGCSQJVGUFRBL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 323.4, ALogP 3.53, HBA 3, HBD 2, PSA 76.36, QED 0.88
Compound (SMILES): CCCCN(CCCN1CCCCC1)c1cc(-c2ccccc2)no1
InChIKey: PAWQOZXKPZUFRT-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 341.5, ALogP 4.82, HBA 4, HBD 0, PSA 32.51, QED 0.65
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CC3
InChIKey: WWRRUUZFYZQGIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 351.37, ALogP 3.87, HBA 3, HBD 2, PSA 66.89, QED 0.42
Compound (SMILES): CC(C)C#CC1(C(F)(F)F)OC(=O)Nc2ccc([N+](=O)[O-])cc21
InChIKey: AMGFGFJRZMRLQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 328.25, ALogP 3.57, HBA 4, HBD 1, PSA 81.47, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)c(Cl)c3)CCC2)cc1
InChIKey: YEJIZZJWJVYPPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 367.3, ALogP 5.49, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(C#CC(C)C)(C(F)(F)F)OC(=O)N2
InChIKey: HSQYRKSLZCQHJE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 340.3, ALogP 3.62, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1Cl
InChIKey: KYNAWJZJGXEMMS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 362.88, ALogP 4.85, HBA 3, HBD 0, PSA 43.37, QED 0.78
Compound (SMILES): CCCCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: BLBHGUJDTWXHFE-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 6676.9 nM (pChEMBL 5.170000076293945)
Descriptors: MW 495.4, ALogP 6.6, HBA 6, HBD 0, PSA 71.06, QED 0.27
Compound (SMILES): CCCCCCCCCCOC(=O)C1=C(O)O[C@H](CC(=O)OCCCCCCCCC)C1=O
InChIKey: PPFDDNAEHPPXGY-OAQYLSRUSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 468.63, ALogP 6.09, HBA 7, HBD 1, PSA 99.13, QED 0.13
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CCC3
InChIKey: ULAFGGWZPQSXLR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.39, ALogP 4.26, HBA 3, HBD 2, PSA 66.89, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](CC(=O)Oc2ccc(C3(C(F)(F)F)N=N3)cc2)C1=O
InChIKey: PTNQXIRXLRYVNG-XMMPIXPASA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 580.64, ALogP 7.95, HBA 8, HBD 1, PSA 114.62, QED 0.08
Compound (SMILES): CCC#CC1(C(F)(F)F)OC(=O)Nc2ccc([N+](=O)[O-])cc21
InChIKey: CSRAWQAIDODOJQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 314.22, ALogP 3.33, HBA 4, HBD 1, PSA 81.47, QED 0.49
Compound (SMILES): CCC#CC1(C(F)(F)F)OC(=O)Nc2ccc(N)cc21
InChIKey: BQUZOZSWZGUOGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 1894 nM (pChEMBL 5.71999979019165)
Descriptors: MW 284.24, ALogP 3, HBA 3, HBD 2, PSA 64.35, QED 0.57
Compound (SMILES): CCCC#CC1(C(F)(F)F)OC(=O)Nc2ccc(N)cc21
InChIKey: NLBHWSLHIILXLM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 1506 nM (pChEMBL 5.820000171661377)
Descriptors: MW 298.26, ALogP 3.39, HBA 3, HBD 2, PSA 64.35, QED 0.62
Compound (SMILES): Nc1ccc2c(c1)C(C#CC1CC1)(C(F)(F)F)OC(=O)N2
InChIKey: VDIITAKKODSJCW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 296.25, ALogP 3, HBA 3, HBD 2, PSA 64.35, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(C#CC1CC1)(C(F)(F)F)OC(=O)N2
InChIKey: GEXMVGJMVKSGDP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 338.29, ALogP 3.38, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)C1=C(OC)[C@@H](CO)OC1=O
InChIKey: KJXDKQVYJVFPAV-QGZVFWFLSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.51, ALogP 4.05, HBA 6, HBD 1, PSA 82.06, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(OC)[C@@H](CO)OC1=O
InChIKey: LOACEWFPBNGTDM-LJQANCHMSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.54, ALogP 4.86, HBA 5, HBD 1, PSA 72.83, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(C(F)(F)F)(C(F)(F)F)C2)cc1
InChIKey: USCBGKVVARTODT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested for inhibition against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.39, ALogP 6.04, HBA 2, HBD 0, PSA 34.14, QED 0.53
Compound (SMILES): CC1(C)CC(c2ccc(Cl)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1
InChIKey: HUVCBGHNHBHJBX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested for inhibition against Prostaglandin G/H synthase 1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.91, ALogP 5.47, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): CCCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)C(=O)CCC
InChIKey: GZQLLPOYDZGARN-QPVYNBJUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 510.63, ALogP 4.69, HBA 6, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): CCCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)CCC
InChIKey: WZLJNKGZGAUWGV-MVNQZMKCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 546.69, ALogP 4.11, HBA 7, HBD 1, PSA 105.61, QED 0.4
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)CCC
InChIKey: ACFKURGLCFFKSZ-RCXJIHSJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 532.66, ALogP 3.72, HBA 7, HBD 1, PSA 105.61, QED 0.44
Compound (SMILES): c1ccc(-c2cc(N(CCCN3CCCCC3)Cc3cccc4ccccc34)on2)cc1
InChIKey: CJHZMMAGVXLITG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.58, ALogP 6.38, HBA 4, HBD 0, PSA 32.51, QED 0.33
Compound (SMILES): CCCCCCCCC(=O)Oc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: XBGZQBKCTZAIMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 344.5, ALogP 4.93, HBA 3, HBD 1, PSA 45.33, QED 0.36
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(OC(=O)C(C)(C)C)cc12
InChIKey: AFACMZRKVDGTKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor was determined in calf striatum homogenate
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 288.39, ALogP 3.22, HBA 3, HBD 1, PSA 45.33, QED 0.69
Compound (SMILES): CC(C)C(=O)Oc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: DTEFJSMKRSVRKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor was determined in calf striatum homogenate
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 274.36, ALogP 2.83, HBA 3, HBD 1, PSA 45.33, QED 0.67
Compound (SMILES): COc1ccc2scc(CCNC(=O)C3CCC3)c2c1
InChIKey: SGXJFXCOIAMXQG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 289.4, ALogP 3.37, HBA 3, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COc1ccc2scc(CCNC(=O)C3CC3)c2c1
InChIKey: LLQOSVBXLRZEOL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 275.37, ALogP 2.98, HBA 3, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CCCC#CC1(C(F)(F)F)OC(=O)Nc2ccc([N+](=O)[O-])cc21
InChIKey: JJSUAXQVYILVFN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 328.25, ALogP 3.72, HBA 4, HBD 1, PSA 81.47, QED 0.51
Compound (SMILES): CNc1ccc2c(c1)C(C#CC(C)C)(C(F)(F)F)OC(=O)N2
InChIKey: ZLKKLGIODOFFCC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 312.29, ALogP 3.71, HBA 3, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](CC(=O)OC(=[N+]=[N-])C(=O)OCC)C1=O
InChIKey: WBSGCEPLUNXMPU-HXUWFJFHSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 508.61, ALogP 4.9, HBA 8, HBD 1, PSA 152.6, QED 0.05
Compound (SMILES): CCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: SJFQPPDABPUNBJ-MVNQZMKCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 546.69, ALogP 4.11, HBA 7, HBD 1, PSA 105.61, QED 0.4
Compound (SMILES): COc1ccc2scc(CCNC(C)=O)c2c1
InChIKey: AXMIJKLYRBIWJK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 249.34, ALogP 2.59, HBA 3, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: FRVRQTHENXFZCJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 326.23, ALogP 3.33, HBA 4, HBD 1, PSA 81.47, QED 0.49
Compound (SMILES): CNc1ccc2c(c1)C(C#CC1CC1)(C(F)(F)F)OC(=O)N2
InChIKey: GKLDOEFIEUOYHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 310.27, ALogP 3.46, HBA 3, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): CC(C)C#CC1(C(F)(F)F)OC(=O)Nc2ccc(N)cc21
InChIKey: MCBQSTBDECWUHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 298.26, ALogP 3.25, HBA 3, HBD 2, PSA 64.35, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(CF)(CF)C2)cc1
InChIKey: JWSZCVWFUJUURI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested for inhibition against Prostaglandin G/H synthase 1
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 380.43, ALogP 4.86, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): CCCS(=O)(=O)N(C)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: NGNWEUHXBRIURS-HUVFLSCGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 504.61, ALogP 2.94, HBA 7, HBD 1, PSA 105.61, QED 0.53
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: SFLMBOKRIGVPNI-RTVRTQBESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 560.71, ALogP 4.5, HBA 7, HBD 1, PSA 105.61, QED 0.34
Compound (SMILES): Clc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: GOZNHUDRVHSPQO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 468, ALogP 6, HBA 6, HBD 0, PSA 50.97, QED 0.4
Compound (SMILES): O=C(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12
InChIKey: CMOORUPKABTWGD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as intracellular cAMP accumulation after 1 hr
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 429.54, ALogP 2.61, HBA 7, HBD 4, PSA 103.71, QED 0.33
Compound (SMILES): COc1ccc(C(CC(=O)O)N2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: WXRGZYUMDIVFNG-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha production in LPS stimulated human PBMCs
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 355.35, ALogP 2.52, HBA 5, HBD 1, PSA 93.14, QED 0.8
Compound (SMILES): COc1ccc(C(CC(=O)NCc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: JWEDWYXWMXOFMA-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha production in LPS stimulated human PBMCs
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 444.49, ALogP 3.75, HBA 5, HBD 1, PSA 84.94, QED 0.54
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)NCC4)ccc2c1
InChIKey: KORAEYDOYHOKIN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.54, ALogP 4.75, HBA 3, HBD 4, PSA 91, QED 0.37
Compound (SMILES): Cc1cc(F)ccc1C1=C(c2ccc(S(C)(=O)=O)cc2)CCC1
InChIKey: CHJMEHVGESAPSR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested for inhibition against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.42, ALogP 4.63, HBA 2, HBD 0, PSA 34.14, QED 0.82
Compound (SMILES): CSc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1
InChIKey: JQDLRYPRLMZWFM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested for inhibition against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.5, ALogP 4.91, HBA 3, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(CO)cc3)CCC2)cc1
InChIKey: UJLUSLDRZONCSO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested for inhibition against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.43, ALogP 3.68, HBA 3, HBD 1, PSA 54.37, QED 0.93
Compound (SMILES): CCCS(=O)(=O)N(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)CC(C)C
InChIKey: BREMXOULYOZQBW-MVNQZMKCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 546.69, ALogP 3.96, HBA 7, HBD 1, PSA 105.61, QED 0.43
Compound (SMILES): NC(=O)CC(c1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O
InChIKey: DRHOOZJDKQHCEL-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha production in LPS stimulated human PBMCs
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 344.37, ALogP 3.05, HBA 3, HBD 1, PSA 80.47, QED 0.74
Compound (SMILES): CN(CCc1ccc(O)c2nc(O)sc12)CCN(C)C(=O)CCOCCc1ccccc1
InChIKey: XQAMTRGICPPPJO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as intracellular cAMP accumulation after 1 hr
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.6, ALogP 3.29, HBA 7, HBD 2, PSA 86.13, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccc(F)cc3[nH]c1c1c2c2cccc3c2n1CCC3
InChIKey: SNHKPCKKHSDKEH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 383.38, ALogP 4.4, HBA 3, HBD 2, PSA 66.89, QED 0.39
Compound (SMILES): COC(=O)CC(c1ccc(OC)c(OC)c1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIKey: CTNMKDMXDXFPNV-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibitory activity of TNF-alpha was measured in the supernatant of human PBMCs stimulated with LPS.
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 414.37, ALogP 2.51, HBA 8, HBD 0, PSA 125.28, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCCCC2c1c[nH]cn1
InChIKey: ITBAOQCXPVCRHN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCC2c1c[nH]cn1
InChIKey: PIXGULLHGNRWSP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) urethra
Measurement: EC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 291.38, ALogP 2.25, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCCN(CCc1ccc(N/C(S)=N/c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)cc1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: GUYDMNDOMIQYML-GDLZYMKVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against dopamine receptor D1 by using [3H]-SCH- 23390 as radioligand in caudate-putamen of monkey
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 713.86, ALogP 8.21, HBA 8, HBD 5, PSA 123.85, QED 0.05
Compound (SMILES): N=C(N)Nc1ncc(Cl)c2ccc(-c3ccccc3)cc12
InChIKey: XHXANQKZHSJXML-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 296.76, ALogP 3.86, HBA 2, HBD 3, PSA 74.79, QED 0.5
Compound (SMILES): Cc1ccc(-c2ccc3c(Cl)cnc(N=C(N)N)c3c2)cc1
InChIKey: CHWRGRHMWONZIO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 310.79, ALogP 3.77, HBA 2, HBD 2, PSA 77.29, QED 0.56
Compound (SMILES): COc1ccccc1-c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIKey: RJODTPBPYVAHPU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 326.79, ALogP 3.47, HBA 3, HBD 2, PSA 86.52, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc3c(Cl)cnc(N=C(N)N)c3c2)cc1
InChIKey: MOZIDBOJSUCARX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 326.79, ALogP 3.47, HBA 3, HBD 2, PSA 86.52, QED 0.57
Compound (SMILES): CCCCCc1cc(OC(C)=O)c2c(c1)OC(C)(C)c1ccc(C(=O)O)cc1-2
InChIKey: JWNUUTSDBTUAMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat brain synaptosomal membrane preparations.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 5.34, HBA 4, HBD 1, PSA 72.83, QED 0.41
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@@H](C)c3ccccc3)c2)[nH]1
InChIKey: VXPWQNBKEIVYIS-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 404.51, ALogP 6.17, HBA 4, HBD 2, PSA 53.6, QED 0.38
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@H](C)c3ccccc3)c2)[nH]1
InChIKey: VXPWQNBKEIVYIS-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 404.51, ALogP 6.17, HBA 4, HBD 2, PSA 53.6, QED 0.38
Compound (SMILES): OB(O)c1ccc(-c2ccc(B(O)O)cc2)cc1
InChIKey: SLHKDOGTVUCXKX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 241.85
Compound (SMILES): O=S(=O)(Nc1cccc(B(O)O)c1)c1cc(S(=O)(=O)c2ccccc2)cs1
InChIKey: YZOKHYPIQNIFRQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Binding affinity towards AmpC beta-lactamase binding site from Escherichia coli
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.3
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3c(cc2-c2ccc(F)cc2)COC3)cc1
InChIKey: AIIQQIKNQVCJIA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 368.43, ALogP 4.59, HBA 3, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1OCCC2c1c[nH]cn1
InChIKey: NWSAYVRIVCMZMG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 293.35, ALogP 1.7, HBA 4, HBD 2, PSA 84.08, QED 0.9
Compound (SMILES): CC(c1cccc(NS(C)(=O)=O)c1)c1c[nH]cn1
InChIKey: IWONXIRFWXSVPH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 265.34, ALogP 1.93, HBA 3, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1C
InChIKey: HZHOPJIZCQDHMZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) urethra
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.37, ALogP 2.07, HBA 3, HBD 2, PSA 74.85, QED 0.88
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC(C)=O)c2c(c1)OC(C)(C)c1ccc(C(=O)O)cc1-2
InChIKey: OZYPBNOVYCOQTG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat brain synaptosomal membrane preparations.
Measurement: Ki = 556.1 nM (pChEMBL 6.25)
Descriptors: MW 438.56, ALogP 6.85, HBA 4, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C(=O)O)cc1-2
InChIKey: COQODEDNXXUZIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat brain synaptosomal membrane preparations.
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 396.53, ALogP 6.63, HBA 3, HBD 2, PSA 66.76, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1ccc(Cl)c2c1CCCC2c1c[nH]cn1
InChIKey: UXPUUJJDEGBYQL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 325.82, ALogP 2.9, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1
InChIKey: ROUIPNDCVDWYEH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards rat submaxillary gland Alpha-1 adrenergic receptor; value ranges from (0.12 - 0.15)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 265.34, ALogP 1.76, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): CC(C)c1cccc2c1C(=O)N(COc1ccc(S(=O)(=O)N3CCOCC3)cc1Cl)S2(=O)=O
InChIKey: WVTHXUHWJOTISQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase (HLE); Kreact/Kinact
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 515.01, ALogP 2.67, HBA 7, HBD 0, PSA 110.29, QED 0.58
Compound (SMILES): CN(C)S(=O)(=O)N(C)c1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: AULBTWGSEOLSAY-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 411.96, ALogP 2.45, HBA 4, HBD 2, PSA 72.88, QED 0.62
Compound (SMILES): C1=C(c2cccnn2)C2CC[C@H](CC1)N2
InChIKey: VXTZUYSBQCAVOJ-FTNKSUMCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity at rat brain Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 201.27, ALogP 1.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: UBBHQAMZVMCWJO-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 466.05, ALogP 4.13, HBA 4, HBD 3, PSA 81.67, QED 0.46
Compound (SMILES): Clc1ccccc1-c1cc(N(CCCN2CCCCCC2)Cc2ccc3c(c2)OCO3)on1
InChIKey: FRLMPPRHWCNHEX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 468, ALogP 6, HBA 6, HBD 0, PSA 50.97, QED 0.4
Compound (SMILES): Fc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIKey: BDAXZXFUBNVUET-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 451.54, ALogP 5.48, HBA 6, HBD 0, PSA 50.97, QED 0.45
Compound (SMILES): Fc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: LXFFIMKFWKBJDA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 451.54, ALogP 5.48, HBA 6, HBD 0, PSA 50.97, QED 0.45
Compound (SMILES): CC(C)c1cccc2c1C(=O)N(COc1ccc(Cl)c(C(=O)O)c1Cl)S2(=O)=O
InChIKey: QOZLQABBIFSMKC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase (HLE); Kreact/Kinact
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 444.29, ALogP 4, HBA 5, HBD 1, PSA 100.98, QED 0.75
Compound (SMILES): O=C(Cc1cccs1)NCB(O)O
InChIKey: VXAPSUDMBNWYNC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Binding affinity towards AmpC beta-lactamase binding site from Escherichia coli
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 199.04
Compound (SMILES): CS(=O)(=O)Nc1ccc(F)c2c1CCCC2c1c[nH]cn1
InChIKey: VSARTHVTGRSGOA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 309.37, ALogP 2.39, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): Cc1ccc(NS(C)(=O)=O)c2c1C(c1c[nH]cn1)CCC2
InChIKey: KOIYXDHDIOIQBW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 305.4, ALogP 2.56, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): COc1ccc(NS(C)(=O)=O)c2c1C(c1c[nH]cn1)CCC2
InChIKey: MUFWYWFGOOLYRC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 321.4, ALogP 2.26, HBA 4, HBD 2, PSA 84.08, QED 0.9
Compound (SMILES): CCCN(CCc1ccc(N)cc1)C1CCc2c(O)cccc2C1
InChIKey: SPMVURQMVHUPOT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against dopamine receptor D1 by using [3H]-SCH- 23390 as radioligand in caudate-putamen of monkey
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 324.47, ALogP 3.79, HBA 3, HBD 2, PSA 49.49, QED 0.79
Compound (SMILES): CN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1
InChIKey: XFTVOHWWEQGXLS-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from dopamine D5 receptor (unknown origin)
Measurement: Ki = 3.95 nM (pChEMBL 8.399999618530273)
Descriptors: MW 332.24, ALogP 3.77, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(C)c1cccc2c1C(=O)N(COc1cc(Cl)c(C(=O)OCCN3CCOCC3)c(Cl)c1)S2(=O)=O
InChIKey: UEMIDZYBPBAFBL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase (HLE); Kreact/Kinact
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 557.45, ALogP 3.79, HBA 8, HBD 0, PSA 102.45, QED 0.45
Compound (SMILES): CC(C)c1cccc2c1C(=O)N(COc1ccc(Cl)c(C(=O)NCCN3CCOCC3)c1Cl)S2(=O)=O
InChIKey: UPSHVUWLOJPAAX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase (HLE); Kreact/Kinact
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 556.47, ALogP 3.36, HBA 7, HBD 1, PSA 105.25, QED 0.53
Compound (SMILES): CC(C)c1cccc2c1C(=O)N(COc1cccc(S(=O)(=O)N(C)CCN(C)C)c1)S2(=O)=O
InChIKey: VFRMBGFMMBMVRI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase (HLE); Kreact/Kinact
Measurement: Ki = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 495.62, ALogP 2.17, HBA 7, HBD 0, PSA 104.3, QED 0.53
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: UBXCXOLZLXDFSH-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.93, ALogP 2.42, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1)NC1CCCCC1
InChIKey: BFKNOKSSNSNADR-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 452.02, ALogP 3.78, HBA 4, HBD 4, PSA 90.46, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1)N1CCCCC1
InChIKey: HTPNCGQJAGDAHC-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity (EC50) was assessed by measuring cAMP levels in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 437.99, ALogP 3.35, HBA 4, HBD 3, PSA 81.67, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIKey: NCPSKDPNGOBXLE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.58, ALogP 5.35, HBA 7, HBD 0, PSA 60.2, QED 0.42
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccc(Cl)cc3[nH]c1c1c2c2cccc3c2n1CCC3
InChIKey: DPYREHVOBHTMGC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 399.84, ALogP 4.91, HBA 3, HBD 2, PSA 66.89, QED 0.36
Compound (SMILES): Clc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIKey: BGBCDCFUTSISNI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 468, ALogP 6, HBA 6, HBD 0, PSA 50.97, QED 0.4
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2c(O)cccc2C1
InChIKey: DEYFWGXTPWNADC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against dopamine receptor D1 by using [3H]-SCH- 23390 as radioligand in caudate-putamen of monkey
Measurement: Ki = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 309.45, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC/C(=N\OC/C=C/Cl)C1=C(O)CC(C2CCOCC2)CC1=O
InChIKey: IOYNQIMAUDJVEI-BMVIKAAMSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibitory concentration against rat heart ACC by the carboxylation of acetyl-CoA with [14C]-HCO3- to form [14C]-malonyl CoA; 18-40 uM
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.84, ALogP 3.74, HBA 5, HBD 1, PSA 68.12, QED 0.45
Compound (SMILES): CCCCCCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: ROKLPPRTPHAGFK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of Trypanosoma cruzi farnesyl pyrophosphate synthase
Measurement: IC50 = 19730 nM (pChEMBL 4.710000038146973)
Descriptors: MW 274.19, ALogP 2.03, HBA 2, HBD 4, PSA 115.06, QED 0.4
Compound (SMILES): Nc1c2c(nc3ccccc13)CC1C=C(c3ccccc3)CC2C1
InChIKey: BJVZCRJSOVHVNN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 312.42, ALogP 4.95, HBA 2, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): CC(C)(C)C1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2
InChIKey: ZPNRSRRALAAVRY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 292.43, ALogP 4.84, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COC(=O)CC(c1ccc(OC)c(OC)c1)N1C(=O)c2cccc(O)c2C1=O
InChIKey: ITXQTSIKZWXBOQ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha production in LPS stimulated human PBMCs
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 385.37, ALogP 2.31, HBA 7, HBD 1, PSA 102.37, QED 0.6
Compound (SMILES): NC(=O)CC(c1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O
InChIKey: KKDBECFBNZZIPX-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha production in LPS stimulated human PBMCs
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 363.2, ALogP 3.21, HBA 3, HBD 1, PSA 80.47, QED 0.85
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CCC2)cc1
InChIKey: YDQYCQZPMXCGMM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 329.42, ALogP 3.44, HBA 3, HBD 1, PSA 69.39, QED 0.93
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccc(Br)cc3[nH]c1c1c2c2cccc3c2n1CCC3
InChIKey: UGBIILJIMDQRPX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.29, ALogP 5.02, HBA 3, HBD 2, PSA 66.89, QED 0.33
Compound (SMILES): CCSC(C)CC1CC(=O)C(/C(CC)=N/OC/C=C/Cl)=C(O)C1
InChIKey: SILSDTWXNBZOGF-KUZBFYBWSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibitory concentration against rat heart ACC by the carboxylation of acetyl-CoA with [14C]-HCO3- to form [14C]-malonyl CoA; 18-40 uM
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.92, ALogP 4.84, HBA 5, HBD 1, PSA 58.89, QED 0.36
Compound (SMILES): C=CCO/N=C(\CCC)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIKey: PNCNFDRSHBFIDM-WOJGMQOQSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibitory concentration against rat heart ACC by the carboxylation of acetyl-CoA with [14C]HCO3- to form [14C]-malonyl CoA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.39, ALogP 2.95, HBA 6, HBD 1, PSA 85.19, QED 0.26
Compound (SMILES): CC(C)c1cccc2c1C(=O)N(COc1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: JPUUPRZEVPEVMO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase (HLE); Kreact/Kinact
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 400.28, ALogP 4.3, HBA 4, HBD 0, PSA 63.68, QED 0.77
Compound (SMILES): CC(C)c1cccc2c1C(=O)N(COc1cccc(C(=O)N3CCN(C)CC3)c1)S2(=O)=O
InChIKey: GTKYZRHLYHNELE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase (HLE); Kreact/Kinact
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 457.55, ALogP 2.38, HBA 6, HBD 0, PSA 87.23, QED 0.69
Compound (SMILES): CC(C)c1cccc2c1C(=O)N(COc1ccc(Cl)c(C(=O)N3CCN(C)CC3)c1Cl)S2(=O)=O
InChIKey: YBUQJYOUPTTZHR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase (HLE); Kreact/Kinact
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 526.44, ALogP 3.69, HBA 6, HBD 0, PSA 87.23, QED 0.59
Compound (SMILES): CCCCC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2
InChIKey: OYAZICUJFWDDIM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 292.43, ALogP 4.98, HBA 2, HBD 1, PSA 38.91, QED 0.81
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C
InChIKey: CJKGORBZVWDVRY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 356.43, ALogP 3.97, HBA 5, HBD 1, PSA 59.81, QED 0.72