lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C(=O)N[C@@H]1[C@@H](C/C=C/CCCC(=O)O)C[C@H]2C[C@@H]1C2(C)C
InChIKey: IUJVBSLMNZYNKZ-HXIIFTHKSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 399.53, ALogP 4.68, HBA 3, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)Cc1ccccc1
InChIKey: SRRJVOMFCQWCTJ-AFESJLNVSA-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 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 402.51, ALogP 5.36, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): C=CC[C@H](CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: HQIVDWCSVLHHIC-IGQOVBAYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 296.37, ALogP 0.97, HBA 4, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(C)c1
InChIKey: RNCLWAMXMSBWEJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor expressed in murine fibroblast cell line (LV2) membranes
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 453.52, ALogP 5.71, HBA 3, HBD 1, PSA 54.34, QED 0.43
Compound (SMILES): CCOc1cc2c(cc1S(=O)(=O)N[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]1C/C=C\CCCC(=O)O)oc1ccccc12
InChIKey: PJRYFEMRTWPQLO-SPEFQPKESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 511.64, ALogP 5.88, HBA 5, HBD 2, PSA 105.84, QED 0.25
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3ccc(O)cc3c2c1
InChIKey: DOHJAMBTIKZWNQ-ODJFZNCDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 483.59, ALogP 5.19, HBA 5, HBD 3, PSA 116.84, QED 0.28
Compound (SMILES): CCCCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1
InChIKey: KOGZUICFSKKHFC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor measured as Ca+ response
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.55, ALogP 4.72, HBA 5, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)c1c(C(=O)ON2C(=O)CCC2=O)cccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)O
InChIKey: UIHIJARXXMWKOD-UVBGQCGDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Compound was tested for inhibitory activity towards XIAP BIR3 protein
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1525.64
Compound (SMILES): Brc1ccc2ccn(CCN3CCCN4CCCCC4C3)c2c1
InChIKey: QGGWYWMTWPTIQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Compound was tested for its binding affinity towards 5-hydroxytryptamine 6 receptor
Measurement: Ki = 4066 nM (pChEMBL 5.389999866485596)
Descriptors: MW 376.34, ALogP 3.96, HBA 3, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)CCC1CC1
InChIKey: DRQINICDMNYWNJ-NHTMILBNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Glucocorticoid induced transactivation of human tyrosine amino transferase in HepG2 cells
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 380.51, ALogP 5.31, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)[C@H]4CCCO4)CC3)sc1CCO2
InChIKey: PQAHPKKBCMEGKW-LJQANCHMSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor measured as Ca+ response
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.57, ALogP 3.88, HBA 6, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): O=C1CCCN1Cc1cc(CN2CCN(c3ccccc3Oc3ccccc3)CC2)on1
InChIKey: DWRUGEVTFWEDAY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]-HEAT from human Alpha-1B adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.52, ALogP 3.91, HBA 6, HBD 0, PSA 62.05, QED 0.56
Compound (SMILES): CC(C)=CCN1Cc2cccc3nc(S)n(c23)C[C@H]1C
InChIKey: WTTIBCHOELPGFK-GFCCVEGCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in wild type IIIB strain
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 287.43, ALogP 3.5, HBA 4, HBD 1, PSA 21.06, QED 0.67
Compound (SMILES): O=C(O)CCCCC(=O)C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIKey: AVJGDLRNDRGUDR-APTCDMJNSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 483.59, ALogP 4.88, HBA 5, HBD 2, PSA 113.68, QED 0.4
Compound (SMILES): N=C(N)N1CCC(OCCC2CCCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)CC1
InChIKey: GTVCIMQDPDVJKE-VGAJERRHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 465.64, ALogP 2.15, HBA 5, HBD 4, PSA 131.98, QED 0.29
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)Cc1ccc(F)cc1
InChIKey: SJFOBBRNTWNCES-AFESJLNVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Glucocorticoid induced transactivation of human tyrosine amino transferase in HepG2 cells
Measurement: EC50 = 1004 nM (pChEMBL 6)
Descriptors: MW 420.5, ALogP 5.5, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): C=CC[C@@H](CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: HQIVDWCSVLHHIC-XJFOESAGSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 296.37, ALogP 0.97, HBA 4, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): CCC(=O)N(C1CCCCCCC1)C1CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: LQAZWKSHGLDNPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Compound was evaluated for its binding against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.6, ALogP 5.41, HBA 3, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1)c1ccc(F)cc1Cl
InChIKey: MGZAEJXRAJXGQL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor expressed in murine fibroblast cell line (LV2) membranes
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 494.35, ALogP 6.4, HBA 3, HBD 1, PSA 54.34, QED 0.36
Compound (SMILES): CCCN1CCC(c2cccc(C(F)(F)F)c2)C1
InChIKey: YATKXAPVZGTXAR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]U-86170 binding to Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 257.3, ALogP 3.9, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)c1C
InChIKey: DRCJSVOKCHFWFD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor expressed in murine fibroblast cell line (LV2) membranes
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 469.97, ALogP 6.22, HBA 3, HBD 1, PSA 54.34, QED 0.39
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1
InChIKey: WRNXUQJJCIZICJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.55, ALogP 5.29, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2
InChIKey: FJUKDAZEABGEIH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.47, ALogP 3.02, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3C(=O)c4ccccc4C3=O)co2)CC1
InChIKey: QUFMDMYSYWGKMF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]-HEAT from human Alpha-1B adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 460.53, ALogP 3.58, HBA 7, HBD 0, PSA 79.12, QED 0.5
Compound (SMILES): Oc1c(F)c(F)c(F)c(F)c1/N=N/c1c(F)c(F)c(F)c(F)c1F
InChIKey: VNLIKHWBADHUKM-GHVJWSGMSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of Steroid 17-alpha-hydroxylase/17,20 lyase from rat testes microsomal preparation
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.13, ALogP 5.06, HBA 3, HBD 1, PSA 44.95, QED 0.35
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1)c1cccc(C(F)(F)F)c1F
InChIKey: BSSDOMCYBIQOPS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor expressed in murine fibroblast cell line (LV2) membranes
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 527.91, ALogP 6.76, HBA 3, HBD 1, PSA 54.34, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C/C=C\CCCC(=O)O)cc1
InChIKey: BXWKTNRURSAYJZ-CIYNECQDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 433.61, ALogP 4.88, HBA 3, HBD 2, PSA 83.47, QED 0.43
Compound (SMILES): Cc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1NC(=O)c1ccc(Cl)cc1Cl
InChIKey: VGXYUVUEDMWZET-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 nM (pChEMBL 8.100000381469727)
Descriptors: MW 490.39, ALogP 6.56, HBA 3, HBD 1, PSA 54.34, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cccc(OCc3ccc4ccccc4n3)c2)cc1
InChIKey: RQFQHHZDINZMGC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Concentration that produces 50% inhibition of A-23187-stimulated radiolabeled 5-HETE and TXB2 synthesis by PMN 5-lipoxygenase.
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 432.5, ALogP 4.24, HBA 5, HBD 1, PSA 85.36, QED 0.49
Compound (SMILES): N#CCC(c1cccc(Cl)c1)c1c[nH]c2c(O)nc(N)nc12
InChIKey: OHFLESATPONDTK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.75, ALogP 2.94, HBA 5, HBD 3, PSA 111.61, QED 0.69
Compound (SMILES): COc1ccc2c(c1)CCCC21NC(=O)NC1=O
InChIKey: ZMFQWIPCIBDUFU-UHFFFAOYSA-N
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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 246.27, ALogP 1.07, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): Nc1nc(O)c2[nH]cc([C@@H](CC(=O)O)c3cccc(Cl)c3)c2n1
InChIKey: YDWZQOZLILLLMU-VIFPVBQESA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 332.75, ALogP 2.51, HBA 5, HBD 4, PSA 125.12, QED 0.58
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccccc3)nc12
InChIKey: OBBJGEVEIULNEO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 237.26, ALogP 2.33, HBA 2, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): Cc1ccc(C)c(C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)c1
InChIKey: XKQPFXGJKICVEM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor expressed in murine fibroblast cell line (LV2) membranes
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 469.97, ALogP 6.22, HBA 3, HBD 1, PSA 54.34, QED 0.39
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1Br
InChIKey: SGVWNMMGLKDJDW-JJWCWNFPSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 456.4, ALogP 4.34, HBA 3, HBD 2, PSA 83.47, QED 0.43
Compound (SMILES): O=C(O)C1=C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1
InChIKey: GASRJYBPBZZTBO-IIDMSEBBSA-N
Target: Synaptojanin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43426
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ1 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 <= 15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 478.36, ALogP 0.45, HBA 12, HBD 8, PSA 231.51, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)C(CCN1CCN(c3ccc(F)cc3)CC1)OCC2
InChIKey: PAHAVOZGHBZJNZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity of [3H]U-86170 towards Dopamine receptor D2 in cloned mammalian receptor expressed in cultured cells or from rat whole brain
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.49, ALogP 3.67, HBA 5, HBD 0, PSA 34.17, QED 0.74
Compound (SMILES): COc1ccc(N2CCN(CC[C@@H]3OCCc4ccccc43)CC2)cc1
InChIKey: IAUNACXRZSWWJT-QFIPXVFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.48, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(-c2cccs2)s1
InChIKey: WSSYVLXACJHPHA-FQMBLGGNSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.66, ALogP 5.37, HBA 5, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: APJPFVXOKVQGFK-RHMQENHLSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.63, ALogP 5.39, HBA 3, HBD 2, PSA 83.47, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]3C/C=C\CCCC(=O)O)cc2)cc1
InChIKey: SEIPOYUYMPTWEN-GYXFMLPCSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 483.63, ALogP 5.26, HBA 4, HBD 2, PSA 92.7, QED 0.34
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(-c2ccccc2)s1
InChIKey: FIAXLKPDNOICBV-BWBSXBABSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 459.63, ALogP 5.31, HBA 4, HBD 2, PSA 83.47, QED 0.37
Compound (SMILES): Cc1nc2c(O)[nH]c(N)nc-2c1Cc1ccccc1
InChIKey: ZVKVZMWWGRSWNK-UHFFFAOYSA-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 = 10321 nM (pChEMBL 4.989999771118164)
Descriptors: MW 254.29, ALogP 2.1, HBA 4, HBD 3, PSA 87.82, QED 0.65
Compound (SMILES): O=c1ccocc1O
InChIKey: VEYIMQVTPXPUHA-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 112.08, ALogP 0.35, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): Cc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1C
InChIKey: KCVCZNALVNWOCE-QDSKXPNFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 467.61, ALogP 3.84, HBA 4, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2
InChIKey: PRQICMQRAXJOCP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Ability to inhibit [3H]citalopram binding to serotonin transporter in cynomolgus monkey striatum
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 279.77, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(F)cc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: WUSMUBXGTIYNCE-WTNAPCKOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 457.55, ALogP 3.36, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
InChIKey: FEBJVBOYUNFEAD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor expressed in murine fibroblast cell line (LV2) membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 455.95, ALogP 5.91, HBA 3, HBD 1, PSA 54.34, QED 0.42
Compound (SMILES): O=C(O)CNC(=O)/C(=C\c1ccccc1)CS
InChIKey: IUNNFKOTRMKCLB-POHAHGRESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Compound was measured for the inhibition of Angiotensin I converting enzyme
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 251.31, ALogP 1.2, HBA 3, HBD 3, PSA 66.4, QED 0.54
Compound (SMILES): Cc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: ZKTSRBGPYOEYPS-OIBXWCBGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 453.58, ALogP 3.53, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1cccc(Cl)c1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: IYAKGTQGDHUISZ-WTNAPCKOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 474, ALogP 3.87, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(F)cc1)N2
InChIKey: HQXXRDHSJOKBAP-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 263.31, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(Cl)cc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: ATHLMNGFZTVPSA-WTNAPCKOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 474, ALogP 3.87, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(C(F)(F)F)cc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: CAZNRDJXNQISBA-WTNAPCKOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 507.55, ALogP 4.24, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: QFNMNVRXAFCDRT-NFAWPUSQSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 521.6, ALogP 6.27, HBA 3, HBD 2, PSA 83.47, QED 0.29
Compound (SMILES): COc1ccc(-c2cc3ccc(S(=O)(=O)N[C@@H]4[C@@H]5CC[C@@H](C5)[C@H]4C/C=C\CCCC(=O)O)cc3[nH]2)cc1
InChIKey: JOIHUHXRCVSVCG-RQOBNJGISA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 522.67, ALogP 5.74, HBA 4, HBD 3, PSA 108.49, QED 0.22
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2cc(-c3ccc(O)cc3)[nH]c2c1
InChIKey: UYAJUOTZJVANSS-SYOWSJEMSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 508.64, ALogP 5.43, HBA 4, HBD 4, PSA 119.49, QED 0.21
Compound (SMILES): Cc1ccccc1CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: HQGDKMFOWKNNOV-OIBXWCBGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.58, ALogP 3.53, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CC1(C)CCC=[N+]1[O-]
InChIKey: VCUVETGKTILCLC-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 113.16, ALogP 1.14, HBA 1, HBD 0, PSA 26.07, QED 0.34
Compound (SMILES): COc1cc(NC(=O)c2cc(F)ccc2C)ccc1C(=O)N1Cc2cccn2Cc2ccccc21
InChIKey: MICKBPFHYUHRMN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor expressed in murine fibroblast cell line (LV2) membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.52, ALogP 5.41, HBA 4, HBD 1, PSA 63.57, QED 0.44
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: NKFFKDVJGSLYGD-QIXBOIAMSA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 453.6, ALogP 5.25, HBA 3, HBD 2, PSA 83.47, QED 0.38
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: QTPDOBNDVXWFTR-KPALQMBUSA-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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 469.6, ALogP 5.37, HBA 4, HBD 2, PSA 92.7, QED 0.34
Compound (SMILES): N=C(N)c1ccc(OCC[C@@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: AIKZCPCLXWGIAG-RBBKRZOGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.6, ALogP 3.13, HBA 5, HBD 4, PSA 128.74, QED 0.3
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIKey: ABGGBXIEVBJCCD-DUMHOLGYSA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 467.59, ALogP 5.48, HBA 4, HBD 2, PSA 96.61, QED 0.32
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: GWDZZXJMLFGJSL-JVEHJONSSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 496.63, ALogP 4.83, HBA 4, HBD 3, PSA 112.57, QED 0.3
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: XDIFOHRAOIONRK-JVEHJONSSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 496.63, ALogP 4.83, HBA 4, HBD 3, PSA 112.57, QED 0.3
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(CCc2ccccc2)cc1
InChIKey: FHOUASPQBXBFSU-CWORAHIDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 481.66, ALogP 5.37, HBA 3, HBD 2, PSA 83.47, QED 0.32
Compound (SMILES): CC(C)Cc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: XZCOTKRLQZVHTR-NYMACZPPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 495.66, ALogP 4.42, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: BRIYUCWUDACJRB-SNQAVKKZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 481.62, ALogP 6, HBA 5, HBD 2, PSA 108.19, QED 0.23
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(CC3OC(C(=O)O)C(O)C(O)C3O)cc2)C(C)(C)CCC1
InChIKey: ATZAQCPGJKBUFC-PPBWNBFDSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity for retinoic acid receptor RAR beta
Measurement: Ki > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 565.71, ALogP 4.63, HBA 6, HBD 5, PSA 136.32, QED 0.22
Compound (SMILES): COC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: MMKZDDDDODERSJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 0.2 nM [3H]paroxetine binding to Serotonin transporter
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
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: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 3200 nM (pChEMBL 5.5)
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: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 by stopped-flow CO2 hydration assay
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 183.19, ALogP 0.12, HBA 3, HBD 1, PSA 63.24, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(OC)c(=O)cc2)c(OC)c1OC
InChIKey: QIMGSZURBOTPMW-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Compound was evaluated for in vitro inhibitory activity against polymerization of tubulin into microtubules isolated from bovine brain at 1 mg/mL tubulin concentration
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.33, ALogP 2.75, HBA 5, HBD 0, PSA 53.99, QED 0.85
Compound (SMILES): N=C(N)N1CCC(OCCC2CCCCN2C(=O)[C@H](CC(=O)O)NC2CCCC2)CC1
InChIKey: FOTULSFTUPGWSA-NNBQYGFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.59, ALogP 1.51, HBA 5, HBD 4, PSA 131.98, QED 0.32
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(-c2nnnn2-c2ccccc2)cc1
InChIKey: GYYVPJXBGNUKSO-JVEHJONSSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 521.64, ALogP 4.22, HBA 7, HBD 2, PSA 127.07, QED 0.29
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki > 10000 nM (pChEMBL 5)
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 (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 200 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 (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase from influenza virus neuraminidase B/Lee/40.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase from influenza virus neuraminidase B/Lee/40.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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 A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 H274Y mutant in Oseltamivir-resistant Influenza A virus A/Berlin/55/08(H1N1) 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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 326.4, ALogP 0.33, HBA 4, HBD 5, PSA 137.53, QED 0.34
Compound (SMILES): N=C(N)N1CCC(OCCC2CCCCN2C(=O)[C@H](CC(=O)O)NC2CCCCCCC2)CC1
InChIKey: VCWGHXLLKIVRCN-IAXKEJLGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 479.67, ALogP 2.68, HBA 5, HBD 4, PSA 131.98, QED 0.3
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 467.61, ALogP 3.78, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3ccc4c(c3)OCO4)[C@@H]1C2
InChIKey: UWTDAMJOHRHQAS-GYJVXLMBSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 413.51, ALogP 4.4, HBA 4, HBD 2, PSA 84.86, QED 0.49
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(C)cc1)N2
InChIKey: YUMUSCBAOZYAIX-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 259.35, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3cccs3)[C@@H]1C2
InChIKey: OLCCPHIGQVHWDI-UDOWMFRQSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.53, ALogP 4.73, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C/c1ccco1
InChIKey: XHXFSCFVKOCKSR-XFXZXTDPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 239.23, ALogP 2.62, HBA 4, HBD 0, PSA 51.8, QED 0.6
Compound (SMILES): N=C(N)N1CCC(OCCC2CCCCN2C(=O)[C@@H](Cc2ccccc2)NCC(=O)O)CC1
InChIKey: GHWRBBJQCGYAEU-VGAJERRHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 459.59, ALogP 1.42, HBA 5, HBD 4, PSA 131.98, QED 0.31
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)NS(C)(=O)=O)[C@@H](NC(=O)c3ccsc3)[C@@H]1C2
InChIKey: FGPRKHOMUZQFPT-VGWCBABISA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 452.64, ALogP 3.72, HBA 5, HBD 2, PSA 92.34, QED 0.44
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3cncs3)[C@@H]1C2
InChIKey: QBAINONICITHFN-KENZUBBVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.52, ALogP 4.12, HBA 4, HBD 2, PSA 79.29, QED 0.53
Compound (SMILES): N=C(N)N1CCC(OCCC2CCCCN2C(=O)[C@H](CC(=O)O)NC2CCCCC2)CC1
InChIKey: LCHMMJLUMQIARI-IJHRGXPZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 451.61, ALogP 1.9, HBA 5, HBD 4, PSA 131.98, QED 0.31
Compound (SMILES): CN(C1CCCCC1)[C@@H](CC(=O)O)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=N)N)CC1
InChIKey: LWPWODBKDAPVFD-FPOVZHCZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 465.64, ALogP 2.24, HBA 5, HBD 3, PSA 123.19, QED 0.35
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)C3CCCCC3)[C@@H]1C2
InChIKey: JPDDPXZMEZDCKH-OQLPAHJZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.55, ALogP 4.93, HBA 2, HBD 2, PSA 66.4, QED 0.47
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 = 2000 nM (pChEMBL 5.699999809265137)
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 (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 100 nM (pChEMBL 7)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]U-86170 binding to Dopamine receptor D2 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): CN(C1CCCCC1)[C@@H](CCC(=O)O)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=N)N)CC1
InChIKey: HCHRFTFHZHSKTG-UNMCSNQZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 479.67, ALogP 2.63, HBA 5, HBD 3, PSA 123.19, QED 0.33
Compound (SMILES): CC(C)(C)SC[C@@H](NC(=O)[C@H](CS)Cc1ccccc1)C(=O)O
InChIKey: WIZKJWLJOOJLCT-UONOGXRCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 355.53, ALogP 2.88, HBA 4, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): CCSC[C@@H](NC(=O)C(CS)Cc1ccccc1)C(=O)O
InChIKey: DDZXMZMIRUSLFJ-ZGTCLIOFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 327.47, ALogP 2.1, HBA 4, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): Cn1ccc(C(=O)N[C@@H]2[C@@H](C/C=C/CCCC(=O)O)C[C@H]3C[C@@H]2C3(C)C)c1
InChIKey: VALMDZIXRUEHLT-VGWCBABISA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.51, ALogP 4.01, HBA 3, HBD 2, PSA 71.33, QED 0.53
Compound (SMILES): COc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc1
InChIKey: OGVIBBZMKHYOMI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: Glucocorticoid induced transactivation of human tyrosine amino transferase in HepG2 cells
Measurement: EC50 = 255.7 nM (pChEMBL 6.590000152587891)
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: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
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: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 383.67, ALogP 4.07, HBA 6, HBD 3, PSA 102.74, QED 0.59
Compound (SMILES): Oc1c(F)c(F)c(/N=N/c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIKey: JYNSAKFWNZEUTH-GHVJWSGMSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of Steroid 17-alpha-hydroxylase/17,20 lyase from rat testes microsomal preparation
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 360.13, ALogP 5.06, HBA 3, HBD 1, PSA 44.95, QED 0.35
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: LBXANVYMJLUYIO-YIPNQBBMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory potency against human kidney renin.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 589.77, ALogP 4.03, HBA 7, HBD 4, PSA 143.06, QED 0.24
Compound (SMILES): CCC(CC)N[C@@H](CC(=O)O)C(=O)N1CCCC[C@H]1CCOC1CCN(C(=N)N)CC1
InChIKey: BIUVZUVHMAGFKE-HKUYNNGSSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 439.6, ALogP 1.75, HBA 5, HBD 4, PSA 131.98, QED 0.28
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.64, ALogP 4.34, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3ccc(O)cc3)[C@@H]1C2
InChIKey: SXYOONHJOIBMHN-CPLSZEFVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 385.5, ALogP 4.37, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): CCCN1CCC(c2cccc3ccccc23)C1
InChIKey: JPGGRFYDEHKZFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]U-86170 binding to Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]U-86170 binding to Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 189.3, ALogP 2.89, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): N=C(N)c1ccc(OCC[C@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: AIKZCPCLXWGIAG-IFMALSPDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 458.6, ALogP 3.13, HBA 5, HBD 4, PSA 128.74, QED 0.3