lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCc1cccc(NC(=O)[C@H](N)CCP(=O)(O)O)c1
InChIKey: FMLHSOGKNHADEE-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [32P]S1P from human S1P3 receptor expressed in HEK293T cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.43, ALogP 3.42, HBA 3, HBD 4, PSA 112.65, QED 0.33
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)(O)O)cc1
InChIKey: MYSPJHRAIVKWQS-MRXNPFEDSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [32P]S1P from human S1P3 receptor expressed in HEK293T cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 372.4, ALogP 2.96, HBA 4, HBD 4, PSA 121.88, QED 0.33
Compound (SMILES): CCCCCCCCCCc1ccc(NC(=O)[C@H](N)CCP(=O)(O)O)cc1
InChIKey: SVRDRLVEBSVBGO-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at human S1P4 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 398.48, ALogP 4.2, HBA 3, HBD 4, PSA 112.65, QED 0.28
Compound (SMILES): CCCCCCCCCCc1ccc(NC(=O)[C@H](N)CC(F)OP(=O)(O)O)cc1
InChIKey: AOBJVCONKJVQNW-MRTLOADZSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at human S1P4 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 432.47, ALogP 4.43, HBA 4, HBD 4, PSA 121.88, QED 0.24
Compound (SMILES): CCCCCCc1ccc(OC[C@H](N)CCP(=O)(O)O)cc1
InChIKey: WHPOXXOGXRRLNK-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at human S1P4 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 329.38, ALogP 3.08, HBA 3, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): COc1c(O)cc2c3c(cc4ccc(O)cc4c13)NC2=O
InChIKey: PFXGXKFPTAJYHV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 281.27, ALogP 2.98, HBA 4, HBD 3, PSA 78.79, QED 0.6
Compound (SMILES): CC1CCN(CCCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: DBDVPOWGJBLQMN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 485.05, ALogP 4.61, HBA 5, HBD 2, PSA 70.13, QED 0.38
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1
InChIKey: NIJFRYNRMDOHQG-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.93, ALogP 3.05, HBA 5, HBD 2, PSA 70.13, QED 0.61
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: KZCCOJSSVNZXEE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 428.95, ALogP 3.15, HBA 5, HBD 1, PSA 61.34, QED 0.65
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: ADWVFVWRGKYLDS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.33, ALogP 3.32, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4cccc(Cl)c4)ccc3n2)CC1
InChIKey: MJIPCUCCHJCHRN-JXMROGBWSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.97, ALogP 4.99, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): CC1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1
InChIKey: CTMZIBQWOSJUMY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 529.5, ALogP 4.72, HBA 5, HBD 2, PSA 70.13, QED 0.34
Compound (SMILES): CO/N=C1/C=C(C#Cc2cccc(C)n2)CCC1
InChIKey: CNNZLFXCUQLKOB-BMRADRMJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]M-MPEP from human mGluR5 receptor expressed in L (tk-) cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 240.31, ALogP 2.85, HBA 3, HBD 0, PSA 34.48, QED 0.56
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: CJTUBZULFXKTAT-QGZVFWFLSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.41, ALogP 3.1, HBA 3, HBD 3, PSA 103.7, QED 0.67
Compound (SMILES): C[C@H]1OC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: XFHBFOSBGWDTRO-KZYPOYLOSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 160.24, ALogP 0.45, HBA 2, HBD 0, PSA 18.46, QED 0.55
Compound (SMILES): CC1COCC(C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@H]1COC[C@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-OZZZDHQUSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-OULXEKPRSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@@H]1COC[C@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-RJUBDTSPSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: LQXIUDABUZYCGU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.43, ALogP 1.87, HBA 5, HBD 2, PSA 101.57, QED 0.82
Compound (SMILES): O=C1Nc2ccccc2/C1=N/c1ccccc1
InChIKey: XHQFUPTZQYGGHC-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR mediated fibrillogenesis assessed as acid-induced protein aggregation turbidity after 1.5 hrs by turbidimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.25, ALogP 2.76, HBA 2, HBD 1, PSA 41.46, QED 0.79
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: RVKPGECPCLBLDB-GOSISDBHSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 413.43, ALogP 3.19, HBA 4, HBD 3, PSA 112.93, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: VKFNDAOTTJONML-LJQANCHMSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.46, ALogP 3.58, HBA 4, HBD 3, PSA 112.93, QED 0.56
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)P(=O)(O)O
InChIKey: VWKXFDZWHLCIIU-MRXNPFEDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.37, ALogP 2.93, HBA 3, HBD 3, PSA 103.7, QED 0.66
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)P(=O)(O)O
InChIKey: BUKCBCDGRPOFJP-MRXNPFEDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 403.82, ALogP 3.45, HBA 3, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(F)c2)cc1)P(=O)(O)O
InChIKey: NZKKRYAESABOSS-MRXNPFEDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.37, ALogP 2.93, HBA 3, HBD 3, PSA 103.7, QED 0.66
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(Cl)c2)cc1)P(=O)(O)O
InChIKey: BGBWSADVPWNBME-MRXNPFEDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 403.82, ALogP 3.45, HBA 3, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): Cc1cccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)c1
InChIKey: WNLZTTHHHYZJMB-QGZVFWFLSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 383.41, ALogP 3.1, HBA 3, HBD 3, PSA 103.7, QED 0.67
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(CCc2ccccc2)cc1)P(=O)(O)O
InChIKey: FHZGYMLWCVBBPM-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 expressed in mouse myeloma cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.43, ALogP 2.91, HBA 3, HBD 3, PSA 103.7, QED 0.59
Compound (SMILES): COc1ccc(CCc2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: AGSXHHFUSDGSSO-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 427.46, ALogP 2.92, HBA 4, HBD 3, PSA 112.93, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)O2
InChIKey: DHXANQGCRAVCSQ-DUHSPSEUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: FAWYJKWTZBQTRU-CMZCTZCXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 313.22, ALogP 4.69, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)S2
InChIKey: IOQGJGXQSJIUOX-DUHSPSEUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 331.26, ALogP 4.53, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COCCNCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIKey: DOOVVKGISQQLQL-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit bradykinin B1 receptor
Measurement: IC50 = 1685 nM (pChEMBL 5.769999980926514)
Descriptors: MW 609.64, ALogP 4.63, HBA 6, HBD 3, PSA 105.76, QED 0.2
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1)N[C@@H]1CCOc2cc(CN3CCCC3)ccc21
InChIKey: RWSNBZPLWHLFHV-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit bradykinin B1 receptor
Measurement: IC50 = 450.5 nM (pChEMBL 6.349999904632568)
Descriptors: MW 605.65, ALogP 5.49, HBA 5, HBD 2, PSA 87.74, QED 0.32
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc21
InChIKey: DRRWMFNQXRLTHS-VSGBNLITSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit bradykinin B1 receptor
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 619.68, ALogP 5.88, HBA 5, HBD 2, PSA 87.74, QED 0.29
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: RKPUOYPULMDEJF-ZOSWCECTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human opioid kappa receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 835.14, ALogP 8.49, HBA 9, HBD 2, PSA 108.77, QED 0.1
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: VOTCBKOYCAMWBJ-CELWHGEPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human opioid kappa receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 819.1, ALogP 8.31, HBA 9, HBD 1, PSA 105.61, QED 0.11
Compound (SMILES): COC(=O)[C@@H]1Cc2cccc(c2)C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N1
InChIKey: MEJRAHCJERXHEQ-FHWLQOOXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8
Measurement: Ki = 5.32 nM (pChEMBL 8.270000457763672)
Descriptors: MW 476.53, ALogP -0.11, HBA 7, HBD 5, PSA 162.93, QED 0.15
Compound (SMILES): O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: QMGVPVSNSZLJIA-FVWCLLPLSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 334.42, ALogP 2.09, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-]
InChIKey: MRAUNPAHJZDYCK-BYPYZUCNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthase (iNOS) in mice
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 219.2, ALogP -1.52, HBA 5, HBD 5, PSA 154.37, QED 0.12
Compound (SMILES): N=C(NCCC[C@H](N)CNCCN)N[N+](=O)[O-]
InChIKey: RMSWBHUVFNFNIZ-ZETCQYMHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibitory activity against recombinant murine iNOS.
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 247.3, ALogP -2.05, HBA 6, HBD 6, PSA 155.12, QED 0.09
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CN1
InChIKey: IUFRDGFKAVLPFZ-CSMHCCOUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 330.35, ALogP -3.48, HBA 7, HBD 6, PSA 203.79, QED 0.09
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIKey: XSDAXWRCPTYNOD-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.83, ALogP 0.93, HBA 5, HBD 4, PSA 160.76, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: WINDOIBEGFZUKU-DVERMALCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from NPY1 receptor expressed in human SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1737.01
Compound (SMILES): CSc1ncccc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: MMMBXVPGDXDBMG-BCMFHJDGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1783.1
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: CAHMJFODGBXCBM-ZHACJKMWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 233.27, ALogP 3.45, HBA 2, HBD 0, PSA 40.86, QED 0.6
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: XNLFHCPVTULKIV-VAWYXSNFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 222.29, ALogP 3.89, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: MJYUMWOKEJNYEM-FMIVXFBMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.31, ALogP 3.54, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccc(Cl)cc1
InChIKey: ZLMXAJNIWFZZSH-JXMROGBWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.7, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
InChIKey: UZCPXQNAFYGUOP-JZMIEXBBSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production at 10 uM
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 582.37, ALogP -3.42, HBA 16, HBD 9, PSA 279.92, QED 0.1
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: HSCJRCZFDFQWRP-JZMIEXBBSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 566.3, ALogP -4.79, HBA 16, HBD 9, PSA 296.99, QED 0.13
Compound (SMILES): CC1(C)CC(NC(=O)/C=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)CC(C)(C)N1[O]
InChIKey: QZOKPZADMFTRFL-JXMROGBWSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.48, ALogP 3.85, HBA 5, HBD 3, PSA 122.91, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccc1
InChIKey: ATKADZVINWFQOE-SOFGYWHQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 3.31, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(NCN3C(=O)NC(=O)C(=O)C3=O)cc2)cc1
InChIKey: JPOVFEACCADFBU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1 by TRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 402.39, ALogP 0.12, HBA 8, HBD 3, PSA 155.74, QED 0.47
Compound (SMILES): CC(C)(CN)SCc1ccccc1
InChIKey: IISAYOQSSFFIFU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 195.33, ALogP 2.66, HBA 2, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): N=C(N)Nc1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: NAGIDXZSUSERRK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 220.19, ALogP 0.78, HBA 4, HBD 4, PSA 133.72, QED 0.26
Compound (SMILES): Clc1ccc(C2(c3ccc(-c4ncnc5[nH]cnc45)cc3)CCNCC2)cc1
InChIKey: HPWBHQIUIBFTQC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.89, ALogP 4.34, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CCNCC2)cc1
InChIKey: LZMOSYUFVYJEPY-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 337.85, ALogP 4.4, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: DKOABVBSZAEDPP-IFLLZMBLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 965.13, ALogP 0.2, HBA 10, HBD 10, PSA 311.57, QED 0.09
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c1ccc1occc12
InChIKey: NQNOTBRHBRJKKH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in Sacchrosomes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 262.26, ALogP 4.21, HBA 3, HBD 0, PSA 43.35, QED 0.52
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)ccc1O
InChIKey: GVVMEVSFLBMIMJ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of (NADPH oxidase 1) NOX1: Xanthine Oxidase. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.4, ALogP 5.12, HBA 3, HBD 2, PSA 58.14, QED 0.54
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCCC4)ccc3c2=O)cc1
InChIKey: RKDCMYAFNZHGPH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.54, ALogP 2.35, HBA 6, HBD 2, PSA 96.43, QED 0.51
Compound (SMILES): COCC[C@H](CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O
InChIKey: UOGBJRPKRSUJRU-QGZVFWFLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human kidney NEP at pH 7.4
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 395.93, ALogP 4.08, HBA 3, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: WBDSXISQIHMTGL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 234.3, ALogP 4.05, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): CCCCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: LVDWKYLLAAFQOW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate measured after 40 mins by fluorescence photometry analysis
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 448.69, ALogP 6.5, HBA 3, HBD 2, PSA 67.43, QED 0.21
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCC4)ccc3c2=O)cc1
InChIKey: BZMXPSQKENOGDN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.51, ALogP 1.96, HBA 6, HBD 2, PSA 96.43, QED 0.53
Compound (SMILES): COc1cc(C=O)ccc1OCc1ccccc1COc1ccc(/C=C2/SC(=S)NC2=O)cc1OC
InChIKey: DNEZZJCGSKXMTP-DHRITJCHSA-N
Target: Shikimate kinase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56073
Assay: Binding affinity to Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells by SPR assay
Measurement: Kd = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 521.62, ALogP 5.16, HBA 8, HBD 1, PSA 83.09, QED 0.22
Compound (SMILES): O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccc(Br)cc2C(=O)O)o1
InChIKey: BCBVPTZIDSXEEJ-DHDCSXOGSA-N
Target: Shikimate kinase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56073
Assay: Binding affinity to Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells by SPR assay
Measurement: Kd = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 522.14, ALogP 5.18, HBA 4, HBD 2, PSA 99.85, QED 0.36
Compound (SMILES): COc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: MZGJHBJKODTIQM-ROUUACIJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT receptor expressed in canine kidney cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.37, ALogP 2.8, HBA 4, HBD 1, PSA 39.72, QED 0.92
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: ZHTDDOWJIRXOMA-YVEZLPLXSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.37, ALogP 3.25, HBA 3, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: RUZIUYOSRDWYQF-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from 5-HT2C receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br
InChIKey: UVSVTDVJQAJIFG-VURMDHGXSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 measured by Dixon plot
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 360.01, ALogP 3.51, HBA 3, HBD 2, PSA 73.12, QED 0.48
Compound (SMILES): Cn1c(S)nc2ccccc21
InChIKey: CDNHLXOFELOEOL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 164.23, ALogP 1.86, HBA 3, HBD 1, PSA 17.82, QED 0.59
Compound (SMILES): CCCCCCCCCCc1ccc(NC(=O)[C@H](N)CCP(=O)(O)O)cc1
InChIKey: SVRDRLVEBSVBGO-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Activity at human S1P5 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.48, ALogP 4.2, HBA 3, HBD 4, PSA 112.65, QED 0.28
Compound (SMILES): CCCCCCCCCCc1ccc(NC(=O)[C@H](N)CC(F)OP(=O)(O)O)cc1
InChIKey: AOBJVCONKJVQNW-MRTLOADZSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Activity at human S1P5 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.47, ALogP 4.43, HBA 4, HBD 4, PSA 121.88, QED 0.24
Compound (SMILES): CCCCCCc1ccc(OC[C@H](N)CCP(=O)(O)O)cc1
InChIKey: WHPOXXOGXRRLNK-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Activity at human S1P5 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 329.38, ALogP 3.08, HBA 3, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): COc1c(O)cc2c3c(cc4ccc(O)cc4c13)NC2=O
InChIKey: PFXGXKFPTAJYHV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDC2
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 281.27, ALogP 2.98, HBA 4, HBD 3, PSA 78.79, QED 0.6
Compound (SMILES): CC1CCN(CCCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: DBDVPOWGJBLQMN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 485.05, ALogP 4.61, HBA 5, HBD 2, PSA 70.13, QED 0.38
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1
InChIKey: NIJFRYNRMDOHQG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G T-type calcium channel expressed in HEK293 cells by electrophysiological method
Measurement: IC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 416.93, ALogP 3.05, HBA 5, HBD 2, PSA 70.13, QED 0.61
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: KZCCOJSSVNZXEE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.95, ALogP 3.15, HBA 5, HBD 1, PSA 61.34, QED 0.65
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: ADWVFVWRGKYLDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.33, ALogP 3.32, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4cccc(Cl)c4)ccc3n2)CC1
InChIKey: MJIPCUCCHJCHRN-JXMROGBWSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 434.97, ALogP 4.99, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): CC1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1
InChIKey: CTMZIBQWOSJUMY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 529.5, ALogP 4.72, HBA 5, HBD 2, PSA 70.13, QED 0.34
Compound (SMILES): CO/N=C1/C=C(C#Cc2cccc(C)n2)CCC1
InChIKey: CNNZLFXCUQLKOB-BMRADRMJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human recombinant mGluR5 expressed in L(tk-) cells assessed as inhibition of quisqualate-induced phosphoinositol accumulation
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 240.31, ALogP 2.85, HBA 3, HBD 0, PSA 34.48, QED 0.56
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: CJTUBZULFXKTAT-QGZVFWFLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 383.41, ALogP 3.1, HBA 3, HBD 3, PSA 103.7, QED 0.67
Compound (SMILES): C[C@H]1OC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: XFHBFOSBGWDTRO-KZYPOYLOSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 160.24, ALogP 0.45, HBA 2, HBD 0, PSA 18.46, QED 0.55
Compound (SMILES): CC1COCC(C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@H]1COC[C@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-OZZZDHQUSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-OULXEKPRSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@@H]1COC[C@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-RJUBDTSPSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: RVKPGECPCLBLDB-GOSISDBHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 413.43, ALogP 3.19, HBA 4, HBD 3, PSA 112.93, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: VKFNDAOTTJONML-LJQANCHMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 427.46, ALogP 3.58, HBA 4, HBD 3, PSA 112.93, QED 0.56
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)P(=O)(O)O
InChIKey: VWKXFDZWHLCIIU-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 387.37, ALogP 2.93, HBA 3, HBD 3, PSA 103.7, QED 0.66
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)P(=O)(O)O
InChIKey: BUKCBCDGRPOFJP-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 403.82, ALogP 3.45, HBA 3, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(F)c2)cc1)P(=O)(O)O
InChIKey: NZKKRYAESABOSS-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 387.37, ALogP 2.93, HBA 3, HBD 3, PSA 103.7, QED 0.66
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(Cl)c2)cc1)P(=O)(O)O
InChIKey: BGBWSADVPWNBME-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 403.82, ALogP 3.45, HBA 3, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): Cc1cccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)c1
InChIKey: WNLZTTHHHYZJMB-QGZVFWFLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 383.41, ALogP 3.1, HBA 3, HBD 3, PSA 103.7, QED 0.67
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(CCc2ccccc2)cc1)P(=O)(O)O
InChIKey: FHZGYMLWCVBBPM-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 397.43, ALogP 2.91, HBA 3, HBD 3, PSA 103.7, QED 0.59
Compound (SMILES): COc1ccc(CCc2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: AGSXHHFUSDGSSO-LJQANCHMSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.46, ALogP 2.92, HBA 4, HBD 3, PSA 112.93, QED 0.53
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: RKPUOYPULMDEJF-ZOSWCECTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human opioid kappa receptor expressed in CHO cells assessed as inhibition of U-50488-stimulated [35S]GTP-gamma-S binding
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 835.14, ALogP 8.49, HBA 9, HBD 2, PSA 108.77, QED 0.1
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: VOTCBKOYCAMWBJ-CELWHGEPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human opioid gamma receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 819.1, ALogP 8.31, HBA 9, HBD 1, PSA 105.61, QED 0.11
Compound (SMILES): O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: QMGVPVSNSZLJIA-FVWCLLPLSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in HEK293 cells assessed as inhibition of glycine-induced current at -50 mV holding potential by whole cell patch-clamp method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 334.42, ALogP 2.09, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-]
InChIKey: MRAUNPAHJZDYCK-BYPYZUCNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of neuronal nitric oxide synthase (nNOS) in mice
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 219.2, ALogP -1.52, HBA 5, HBD 5, PSA 154.37, QED 0.12
Compound (SMILES): N=C(NCCC[C@H](N)CNCCN)N[N+](=O)[O-]
InChIKey: RMSWBHUVFNFNIZ-ZETCQYMHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 247.3, ALogP -2.05, HBA 6, HBD 6, PSA 155.12, QED 0.09
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CN1
InChIKey: IUFRDGFKAVLPFZ-CSMHCCOUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 330.35, ALogP -3.48, HBA 7, HBD 6, PSA 203.79, QED 0.09
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIKey: XSDAXWRCPTYNOD-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 385.83, ALogP 0.93, HBA 5, HBD 4, PSA 160.76, QED 0.44
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: CAHMJFODGBXCBM-ZHACJKMWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 233.27, ALogP 3.45, HBA 2, HBD 0, PSA 40.86, QED 0.6
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: XNLFHCPVTULKIV-VAWYXSNFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL1 cells
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 222.29, ALogP 3.89, HBA 1, HBD 0, PSA 17.07, QED 0.57