lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
InChIKey: RLWRMIYXDPXIEX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.14, ALogP 2.56, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: ALLWOAVDORUJLA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.79, ALogP 2.61, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.88, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
InChIKey: QFWPJPIVLCBXFJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.35, ALogP 1.3, HBA 6, HBD 1, PSA 90.41, QED 0.78
Compound (SMILES): CNC(C)CCC=C(C)C
InChIKey: XVQUOJBERHHONY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 141.26, ALogP 2.34, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
InChIKey: IYJMSDVSVHDVGT-PEQKVOOWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 794.98, ALogP 2.87, HBA 14, HBD 5, PSA 192.06, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCCCC2
InChIKey: DMFJVESKRGCNOS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 464.61, ALogP 3.69, HBA 6, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): COc1ccc(-c2cs/c(=N\c3ccccc3)n2CCO)cc1
InChIKey: MXCOCLUFTRMODY-HNENSFHCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.42, ALogP 3.45, HBA 5, HBD 1, PSA 46.75, QED 0.78
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(Cl)c1
InChIKey: BFXLBNPIMRUZFI-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(C)=O
InChIKey: NBVVULSMYWKTOD-UZYVYHOESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.42, ALogP 1.31, HBA 8, HBD 0, PSA 104.26, QED 0.35
Compound (SMILES): CCOc1ccc(-c2n[nH]c(C)c2-c2ccc(OC)cc2)c(O)c1
InChIKey: UIXKXYGHZOJILO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 324.38, ALogP 4.17, HBA 4, HBD 2, PSA 67.37, QED 0.74
Compound (SMILES): Br.C/C(CC1CC(COCC(C)C)OC1=O)=N\Nc1nc(-c2ccccc2)cs1
InChIKey: RBCJJXNGFOEEGL-BUGNPGDCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.53, ALogP 4.59, HBA 7, HBD 1, PSA 72.81, QED 0.38
Compound (SMILES): O=C(Nc1ccc(N2C(=O)CC(c3ccccc3)C2=O)c(Cl)c1)c1ccccn1
InChIKey: UYGDCIXFYIWDMR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextrophan tartarate as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.84, ALogP 4.03, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(OC)c(CN3CCN(c4ccc(F)cc4)CC3)c2)ccc1O
InChIKey: HBEFWJNIFKXCNE-STBIYBPSSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. (Class of assay: confirmatory) 
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 492.55, ALogP 3.63, HBA 7, HBD 2, PSA 86.63, QED 0.37
Compound (SMILES): CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1nccs1
InChIKey: YEZYPWUWHPJFLE-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 346.49, ALogP 1.96, HBA 6, HBD 1, PSA 56.65, QED 0.52
Compound (SMILES): Cc1cc2nc(/C=C/c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C
InChIKey: JAWGKAWMDVYUQA-AATRIKPKSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 20865 nM (pChEMBL 4.679999828338623)
Descriptors: MW 316.41, ALogP 4.84, HBA 2, HBD 2, PSA 57.36, QED 0.56
Compound (SMILES): CN(C)Cc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: DZUFTTMDQLYMBE-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 538.57, ALogP 5.13, HBA 5, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): CC(C)(N)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: GXEGTVQATHKFDH-OAQYLSRUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 538.57, ALogP 5.26, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc12
InChIKey: WOMTXGGBILJJNX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMN cells assessed as inhibition of CXCL8-induced chemotaxis after 2 hrs trans-well migration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.32, ALogP 3.4, HBA 5, HBD 2, PSA 88.91, QED 0.65
Compound (SMILES): Cc1nn(C)c2nc(N(C)CCN(C)C)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12.Cl
InChIKey: CXQUYODBFIUPEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 in human PBMC cells assessed as inhibition of CCL5-induced chemotaxis after 2 hrs trans-well migration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 3.02, HBA 8, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: NDCUAPJVLWFHHB-UHNVWZDZSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P14488
Assay: Inhibition of Bacillus cereus beta-lactamase II
Measurement: IC50 = 141.08 nM (pChEMBL 6.849999904632568)
Descriptors: MW 265.25, ALogP -1.53, HBA 5, HBD 2, PSA 130.24, QED 0.6
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.24, ALogP -1.24, HBA 4, HBD 0, PSA 66.43, QED 0.41
Compound (SMILES): O=C(O)CSCC(=O)NC1CCSC1=O
InChIKey: QGFORSXNKQLDNO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.31, ALogP -0.05, HBA 5, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.39, ALogP 3.05, HBA 6, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
InChIKey: RLWRMIYXDPXIEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.14, ALogP 2.56, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: ALLWOAVDORUJLA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.79, ALogP 2.61, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.88, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
InChIKey: QFWPJPIVLCBXFJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.35, ALogP 1.3, HBA 6, HBD 1, PSA 90.41, QED 0.78
Compound (SMILES): CNC(C)CCC=C(C)C
InChIKey: XVQUOJBERHHONY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 141.26, ALogP 2.34, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
InChIKey: IYJMSDVSVHDVGT-PEQKVOOWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 794.98, ALogP 2.87, HBA 14, HBD 5, PSA 192.06, QED 0.18
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(Cl)c1
InChIKey: BFXLBNPIMRUZFI-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: Inhibition of PMM2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(C)=O
InChIKey: NBVVULSMYWKTOD-UZYVYHOESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.42, ALogP 1.31, HBA 8, HBD 0, PSA 104.26, QED 0.35
Compound (SMILES): Br.C/C(CC1CC(COCC(C)C)OC1=O)=N\Nc1nc(-c2ccccc2)cs1
InChIKey: RBCJJXNGFOEEGL-BUGNPGDCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.53, ALogP 4.59, HBA 7, HBD 1, PSA 72.81, QED 0.38
Compound (SMILES): O=C(Nc1ccc(N2C(=O)CC(c3ccccc3)C2=O)c(Cl)c1)c1ccccn1
InChIKey: UYGDCIXFYIWDMR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using 1-hydroxymidazolam as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.84, ALogP 4.03, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1nccs1
InChIKey: YEZYPWUWHPJFLE-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 346.49, ALogP 1.96, HBA 6, HBD 1, PSA 56.65, QED 0.52
Compound (SMILES): CN(C)Cc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: DZUFTTMDQLYMBE-JOCHJYFZSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 538.57, ALogP 5.13, HBA 5, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): CC(C)(N)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: GXEGTVQATHKFDH-OAQYLSRUSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 538.57, ALogP 5.26, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc12
InChIKey: WOMTXGGBILJJNX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity at CCR2 in mouse spleen cells assessed as inhibition of CCL2-induced chemotaxis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 395.32, ALogP 3.4, HBA 5, HBD 2, PSA 88.91, QED 0.65
Compound (SMILES): Cc1nn(C)c2nc(N(C)CCN(C)C)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12.Cl
InChIKey: CXQUYODBFIUPEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human PBMC cells assessed as inhibition of CCL5-induced chemotaxis after 2 hrs trans-well migration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 3.02, HBA 8, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: NDCUAPJVLWFHHB-UHNVWZDZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.25, ALogP -1.53, HBA 5, HBD 2, PSA 130.24, QED 0.6
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.24, ALogP -1.24, HBA 4, HBD 0, PSA 66.43, QED 0.41
Compound (SMILES): O=C(O)CSCC(=O)NC1CCSC1=O
InChIKey: QGFORSXNKQLDNO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.31, ALogP -0.05, HBA 5, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.39, ALogP 3.05, HBA 6, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
InChIKey: RLWRMIYXDPXIEX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.14, ALogP 2.56, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: ALLWOAVDORUJLA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.79, ALogP 2.61, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.88, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
InChIKey: QFWPJPIVLCBXFJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.35, ALogP 1.3, HBA 6, HBD 1, PSA 90.41, QED 0.78
Compound (SMILES): CNC(C)CCC=C(C)C
InChIKey: XVQUOJBERHHONY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 141.26, ALogP 2.34, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
InChIKey: IYJMSDVSVHDVGT-PEQKVOOWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 794.98, ALogP 2.87, HBA 14, HBD 5, PSA 192.06, QED 0.18
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(Cl)c1
InChIKey: BFXLBNPIMRUZFI-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 = 59600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(C)=O
InChIKey: NBVVULSMYWKTOD-UZYVYHOESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.42, ALogP 1.31, HBA 8, HBD 0, PSA 104.26, QED 0.35
Compound (SMILES): O=C(Nc1ccc(N2C(=O)CC(c3ccccc3)C2=O)c(Cl)c1)c1ccccn1
InChIKey: UYGDCIXFYIWDMR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 405.84, ALogP 4.03, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1nccs1
InChIKey: YEZYPWUWHPJFLE-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 346.49, ALogP 1.96, HBA 6, HBD 1, PSA 56.65, QED 0.52
Compound (SMILES): CN(C)Cc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: DZUFTTMDQLYMBE-JOCHJYFZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 538.57, ALogP 5.13, HBA 5, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): CC(C)(N)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: GXEGTVQATHKFDH-OAQYLSRUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 538.57, ALogP 5.26, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): Cc1nn(C)c2nc(N(C)CCN(C)C)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12.Cl
InChIKey: CXQUYODBFIUPEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in eosinophil cells assessed as inhibition of CCL11-induced chemotaxis after 2 hrs trans-well migration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 3.02, HBA 8, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: NDCUAPJVLWFHHB-UHNVWZDZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.25, ALogP -1.53, HBA 5, HBD 2, PSA 130.24, QED 0.6
Compound (SMILES): CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.24, ALogP -1.24, HBA 4, HBD 0, PSA 66.43, QED 0.41
Compound (SMILES): O=C(O)CSCC(=O)NC1CCSC1=O
InChIKey: QGFORSXNKQLDNO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.31, ALogP -0.05, HBA 5, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.39, ALogP 3.05, HBA 6, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
InChIKey: RLWRMIYXDPXIEX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.14, ALogP 2.56, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: ALLWOAVDORUJLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.79, ALogP 2.61, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.88, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
InChIKey: QFWPJPIVLCBXFJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.35, ALogP 1.3, HBA 6, HBD 1, PSA 90.41, QED 0.78
Compound (SMILES): CNC(C)CCC=C(C)C
InChIKey: XVQUOJBERHHONY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 141.26, ALogP 2.34, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
InChIKey: IYJMSDVSVHDVGT-PEQKVOOWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 794.98, ALogP 2.87, HBA 14, HBD 5, PSA 192.06, QED 0.18
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(Cl)c1
InChIKey: BFXLBNPIMRUZFI-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 1901 nM (pChEMBL 5.71999979019165)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(C)=O
InChIKey: NBVVULSMYWKTOD-UZYVYHOESA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.42, ALogP 1.31, HBA 8, HBD 0, PSA 104.26, QED 0.35
Compound (SMILES): CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1nccs1
InChIKey: YEZYPWUWHPJFLE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  3384 nM (pChEMBL 5.4710001945495605)
Descriptors: MW 346.49, ALogP 1.96, HBA 6, HBD 1, PSA 56.65, QED 0.52
Compound (SMILES): CN(C)Cc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: DZUFTTMDQLYMBE-JOCHJYFZSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 538.57, ALogP 5.13, HBA 5, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): CC(C)(N)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: GXEGTVQATHKFDH-OAQYLSRUSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 538.57, ALogP 5.26, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): Cc1nn(C)c2nc(N(C)CCN(C)C)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12.Cl
InChIKey: CXQUYODBFIUPEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 in eosinophil cells assessed as inhibition of CCL11-induced chemotaxis after 2 hrs trans-well migration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 3.02, HBA 8, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: NDCUAPJVLWFHHB-UHNVWZDZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.25, ALogP -1.53, HBA 5, HBD 2, PSA 130.24, QED 0.6
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.24, ALogP -1.24, HBA 4, HBD 0, PSA 66.43, QED 0.41
Compound (SMILES): O=C(O)CSCC(=O)NC1CCSC1=O
InChIKey: QGFORSXNKQLDNO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.31, ALogP -0.05, HBA 5, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.39, ALogP 3.05, HBA 6, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
InChIKey: RLWRMIYXDPXIEX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.14, ALogP 2.56, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: ALLWOAVDORUJLA-UHFFFAOYSA-N
Target: Ubiquitin-associated and SH3 domain-containing protein B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF42
Assay: Inhibition of human STS-1 HP domain (369 to 636 residues) phosphatase activity expressed in Escherichia coli BL21 (DE3) using pNPP as substrate preincubated for 20 mins followed by substrate addition by absorbance based spectrophotometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 370.79, ALogP 2.61, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.88, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
InChIKey: QFWPJPIVLCBXFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.35, ALogP 1.3, HBA 6, HBD 1, PSA 90.41, QED 0.78
Compound (SMILES): CNC(C)CCC=C(C)C
InChIKey: XVQUOJBERHHONY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 141.26, ALogP 2.34, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
InChIKey: IYJMSDVSVHDVGT-PEQKVOOWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 794.98, ALogP 2.87, HBA 14, HBD 5, PSA 192.06, QED 0.18
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(Cl)c1
InChIKey: BFXLBNPIMRUZFI-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of human purified phosphomannose isomerase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(C)=O
InChIKey: NBVVULSMYWKTOD-UZYVYHOESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.42, ALogP 1.31, HBA 8, HBD 0, PSA 104.26, QED 0.35
Compound (SMILES): CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1nccs1
InChIKey: YEZYPWUWHPJFLE-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 346.49, ALogP 1.96, HBA 6, HBD 1, PSA 56.65, QED 0.52
Compound (SMILES): CN(C)Cc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: DZUFTTMDQLYMBE-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 538.57, ALogP 5.13, HBA 5, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): CC(C)(N)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: GXEGTVQATHKFDH-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 538.57, ALogP 5.26, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): Cc1nn(C)c2nc(N(C)CCN(C)C)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12.Cl
InChIKey: CXQUYODBFIUPEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in transfected in THP-1 cells assessed as inhibition of CCL17-induced chemotaxis after 2 hrs trans-well migration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 3.02, HBA 8, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: NDCUAPJVLWFHHB-UHNVWZDZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.25, ALogP -1.53, HBA 5, HBD 2, PSA 130.24, QED 0.6
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.24, ALogP -1.24, HBA 4, HBD 0, PSA 66.43, QED 0.41
Compound (SMILES): O=C(O)CSCC(=O)NC1CCSC1=O
InChIKey: QGFORSXNKQLDNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.31, ALogP -0.05, HBA 5, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.39, ALogP 3.05, HBA 6, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
InChIKey: RLWRMIYXDPXIEX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 = 13283.1 nM (pChEMBL 4.880000114440918)
Descriptors: MW 272.14, ALogP 2.56, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: ALLWOAVDORUJLA-UHFFFAOYSA-N
Target: Ubiquitin-associated and SH3 domain-containing protein B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF42
Assay: Inhibition of human STS-1 HP domain (369 to 636 residues) phosphatase activity expressed in Escherichia coli BL21 (DE3) using OMFP as substrate preincubated for 20 mins followed by substrate addition by fluorescence based spectrophotometric analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 370.79, ALogP 2.61, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.88, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
InChIKey: QFWPJPIVLCBXFJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.35, ALogP 1.3, HBA 6, HBD 1, PSA 90.41, QED 0.78
Compound (SMILES): CNC(C)CCC=C(C)C
InChIKey: XVQUOJBERHHONY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 141.26, ALogP 2.34, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
InChIKey: IYJMSDVSVHDVGT-PEQKVOOWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 794.98, ALogP 2.87, HBA 14, HBD 5, PSA 192.06, QED 0.18
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(Cl)c1
InChIKey: BFXLBNPIMRUZFI-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: Inhibition of human purified PMM2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(C)=O
InChIKey: NBVVULSMYWKTOD-UZYVYHOESA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.42, ALogP 1.31, HBA 8, HBD 0, PSA 104.26, QED 0.35
Compound (SMILES): CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1nccs1
InChIKey: YEZYPWUWHPJFLE-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 > 49782 nM (pChEMBL 4.302999973297119)
Descriptors: MW 346.49, ALogP 1.96, HBA 6, HBD 1, PSA 56.65, QED 0.52