lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: BLFQGGGGFNSJKA-XHXSRVRCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl
InChIKey: PGYPOBZJRVSMDS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR119
Measurement: EC50 = 588.7 nM (pChEMBL 6.230000019073486)
Descriptors: MW 477.05, ALogP 5.09, HBA 3, HBD 1, PSA 43.78, QED 0.52
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: BLFQGGGGFNSJKA-XHXSRVRCSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl
InChIKey: PGYPOBZJRVSMDS-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183
Measurement: EC50 = 1693.43 nM (pChEMBL 5.769999980926514)
Descriptors: MW 477.05, ALogP 5.09, HBA 3, HBD 1, PSA 43.78, QED 0.52
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: BLFQGGGGFNSJKA-XHXSRVRCSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl
InChIKey: PGYPOBZJRVSMDS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35
Measurement: EC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 477.05, ALogP 5.09, HBA 3, HBD 1, PSA 43.78, QED 0.52
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl
InChIKey: PGYPOBZJRVSMDS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: S1PR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.05, ALogP 5.09, HBA 3, HBD 1, PSA 43.78, QED 0.52
Compound (SMILES): Cl.NCC(CC(=O)O)c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: BBXVVFFPTZNHHL-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor of rat brain membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.33, ALogP 2.92, HBA 3, HBD 2, PSA 72.55, QED 0.82
Compound (SMILES): Cl.Cn1c(=O)oc2cc(C(CN)CC(=O)O)ccc21
InChIKey: MEKKOCHPIADDFX-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor of rat brain membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.25, ALogP 0.65, HBA 5, HBD 2, PSA 98.46, QED 0.83
Compound (SMILES): Cl.NCC(CC(=O)O)c1ccc(OCc2ccccc2)cc1
InChIKey: PSJQPDQFNKWIFU-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor of rat brain membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.34, ALogP 2.78, HBA 3, HBD 2, PSA 72.55, QED 0.82
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccccc1
InChIKey: RBABMOJRGASPSQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of human platelet aggregation in platelet rich plasma
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 381.43, ALogP 2.34, HBA 4, HBD 4, PSA 107.53, QED 0.56
Compound (SMILES): Cl.O=C(O)CCNC(=O)CCC(=O)Nc1ccc2c(c1)CNC2
InChIKey: YOZDIPFCRSIQFR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of human platelet aggregation in platelet rich plasma
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 305.33, ALogP 0.6, HBA 4, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): Cl.O=[N+]([O-])c1ccc2c(c1)C1CNCC2C1
InChIKey: MNUYETBHIOAUGE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to nicotinic acetylcholine receptor alpha4-beta2 of rat cortex
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 204.23, ALogP 1.77, HBA 3, HBD 1, PSA 55.17, QED 0.56
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)[C@@H]2O
InChIKey: CXPGXICNBPAFLM-LEPQLVSLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 471.47, ALogP -4.95, HBA 8, HBD 10, PSA 256.06, QED 0.1
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@H]2CC[C@@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: FAAMYLDTDPTTJM-AAQZBYNGSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 9.93 nM (pChEMBL 8)
Descriptors: MW 439.47, ALogP -2.89, HBA 6, HBD 8, PSA 215.6, QED 0.12
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](O)[C@@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LVSCNFZMOLXJIG-IKQCTISISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 455.47, ALogP -3.92, HBA 7, HBD 9, PSA 235.83, QED 0.11
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@H]2C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)C2
InChIKey: LVSCNFZMOLXJIG-BKKAJCFXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 455.47, ALogP -3.92, HBA 7, HBD 9, PSA 235.83, QED 0.11
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)C2
InChIKey: LVSCNFZMOLXJIG-YRQBBWGMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 455.47, ALogP -3.92, HBA 7, HBD 9, PSA 235.83, QED 0.11
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@H]2CC[C@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: FAAMYLDTDPTTJM-WWYGBNOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 439.47, ALogP -2.89, HBA 6, HBD 8, PSA 215.6, QED 0.12
Compound (SMILES): Cl.Cl.Clc1ccc(C2CC3CCCC2N3)cn1
InChIKey: QPEBQSQMNCADEL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Nicotine from alpha4beta2 nAChR in rat cortical membranes
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 222.72, ALogP 2.73, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Cl.Cl.Cl.Clc1ccc(C2CC3CC2CN3)cn1
InChIKey: HABSLZMWZQHCDC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Nicotine from alpha4beta2 nAChR in rat cortical membranes
Measurement: Ki = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccccc1
InChIKey: RBABMOJRGASPSQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of human platelet aggregation in suspension
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 381.43, ALogP 2.34, HBA 4, HBD 4, PSA 107.53, QED 0.56
Compound (SMILES): Cl.O=C(O)CCNC(=O)CCC(=O)Nc1ccc2c(c1)CNC2
InChIKey: YOZDIPFCRSIQFR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of human platelet aggregation in suspension
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 305.33, ALogP 0.6, HBA 4, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): Cl.O=[N+]([O-])c1ccc2c(c1)C1CNCC2C1
InChIKey: MNUYETBHIOAUGE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of [3H]epibatidine binding to nicotinic acetylcholine receptor alpha3-beta4 of human IMR32 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 204.23, ALogP 1.77, HBA 3, HBD 1, PSA 55.17, QED 0.56
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)[C@@H]2O
InChIKey: CXPGXICNBPAFLM-LEPQLVSLSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 125.4 nM (pChEMBL 6.900000095367432)
Descriptors: MW 471.47, ALogP -4.95, HBA 8, HBD 10, PSA 256.06, QED 0.1
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@H]2CC[C@@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: FAAMYLDTDPTTJM-AAQZBYNGSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 439.47, ALogP -2.89, HBA 6, HBD 8, PSA 215.6, QED 0.12
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](O)[C@@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LVSCNFZMOLXJIG-IKQCTISISA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 455.47, ALogP -3.92, HBA 7, HBD 9, PSA 235.83, QED 0.11
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@H]2C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)C2
InChIKey: LVSCNFZMOLXJIG-BKKAJCFXSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 455.47, ALogP -3.92, HBA 7, HBD 9, PSA 235.83, QED 0.11
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)C2
InChIKey: LVSCNFZMOLXJIG-YRQBBWGMSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 455.47, ALogP -3.92, HBA 7, HBD 9, PSA 235.83, QED 0.11
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@H]2CC[C@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: FAAMYLDTDPTTJM-WWYGBNOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 439.47, ALogP -2.89, HBA 6, HBD 8, PSA 215.6, QED 0.12
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccccc1
InChIKey: RBABMOJRGASPSQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of FITC-labeled fibrinogen binding to alphaIIb-beta3 receptor of human platelets
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 381.43, ALogP 2.34, HBA 4, HBD 4, PSA 107.53, QED 0.56
Compound (SMILES): Cl.O=C(O)CCNC(=O)CCC(=O)Nc1ccc2c(c1)CNC2
InChIKey: YOZDIPFCRSIQFR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of FITC-labeled fibrinogen binding to alphaIIb-beta3 receptor of human platelets
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 305.33, ALogP 0.6, HBA 4, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccccc1
InChIKey: RBABMOJRGASPSQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro binding affinity for FITC-labeled fibrinogen binding to alphaIIb-beta3 receptor of human platelets
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 381.43, ALogP 2.34, HBA 4, HBD 4, PSA 107.53, QED 0.56
Compound (SMILES): Cl.O=C(O)CCNC(=O)CCC(=O)Nc1ccc2c(c1)CNC2
InChIKey: YOZDIPFCRSIQFR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro binding affinity for FITC-labeled fibrinogen binding to alphaIIb-beta3 receptor of human platelets
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 305.33, ALogP 0.6, HBA 4, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.Cl.Cl
InChIKey: JZZFDCXSFTVOJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of purified CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.Cl.Cl
InChIKey: JZZFDCXSFTVOJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of purified CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): O=C1CCc2cc(-c3cncc4ccccc34)ccc2N1
InChIKey: TVVPAZUMRVMIFM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 274.32, ALogP 3.79, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCCC3)cc21
InChIKey: XMBJTDKKHXHJMK-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.42, ALogP 2.34, HBA 4, HBD 0, PSA 74.76, QED 0.75
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3)cc21
InChIKey: XTJXPXISUPCRAQ-FQEVSTJZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 512.53, ALogP 3.93, HBA 5, HBD 0, PSA 83.99, QED 0.45
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccc(F)c3)cc21
InChIKey: ZJJKLKRBUCLNMX-FQEVSTJZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 512.53, ALogP 3.93, HBA 5, HBD 0, PSA 83.99, QED 0.45
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: WILCZVFYGCZRTK-IBGZPJMESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 530.52, ALogP 4.07, HBA 5, HBD 0, PSA 83.99, QED 0.43
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCN(CCc4ccccc4)[C@@H](CC[C@H]1O2)C3
InChIKey: NEVNFUOTQDJGBE-WTOYTKOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells coexpressing human recombinant MOR after 2 hrs by liquid scintillation counting
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Oc1cccc2c1O[C@@H]1CC[C@H]3C[C@@]21CCN3CCc1ccccc1
InChIKey: QGADLXMTFNOCAX-WEYGHZABSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells coexpressing human recombinant MOR after 2 hrs by liquid scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Cc1c(C2=CCN(C(=O)N(C)C(C)C)CC2)nnn1-c1cccnc1F
InChIKey: CJTLKLBSIFQKNT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1451.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 358.42, ALogP 2.66, HBA 5, HBD 0, PSA 67.15, QED 0.79
Compound (SMILES): CCCC(O)(c1ccc(Oc2ccccn2)c(OC)c1)c1cnc2ccccc2c1
InChIKey: ZLCJOKMNKKBLEM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human cloned PDE5A1 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.48, ALogP 5.47, HBA 5, HBD 1, PSA 64.47, QED 0.45
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cc(F)cc(F)c3)cc21
InChIKey: RQGSUKJUZMHSJH-FQEVSTJZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 530.52, ALogP 4.07, HBA 5, HBD 0, PSA 83.99, QED 0.43
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COC3CCOCC3)cc21
InChIKey: DXLDRPULBTVEJQ-IBGZPJMESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 502.56, ALogP 2.9, HBA 6, HBD 0, PSA 93.22, QED 0.54
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccncn3)cc21
InChIKey: NQUXMPBEDQBYJN-SFHVURJKSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 496.52, ALogP 2.58, HBA 7, HBD 0, PSA 109.77, QED 0.46
Compound (SMILES): C#CCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)ccc21
InChIKey: SJZKQKNCZPWFBN-HNNXBMFYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 460.46, ALogP 2.36, HBA 5, HBD 0, PSA 83.99, QED 0.49
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: YDLWLYDTYNHXBM-VWLOTQADSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 475.71, ALogP 4.78, HBA 6, HBD 1, PSA 48.63, QED 0.51
Compound (SMILES): CCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: VRASPPLZZRUGFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of Tec kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.53, ALogP 3.7, HBA 6, HBD 2, PSA 134.11, QED 0.4
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: UPBLLWLBMPEKKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of Tec kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.5, ALogP 3.31, HBA 6, HBD 2, PSA 134.11, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1.Cl
InChIKey: HORQTONVLZMNKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human recombinant 5-HT1A receptor assessed as inhibition of 8-OH-DPAT-induced response by cellular dielectric spectroscopy
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 422.57, ALogP 3.83, HBA 5, HBD 0, PSA 48.91, QED 0.68
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccccc2)N1
InChIKey: PXFUWAWMHRRZOE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 425.47, ALogP 4.71, HBA 4, HBD 3, PSA 82.17, QED 0.44
Compound (SMILES): COc1ccc(C2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1
InChIKey: GEWPHZNCWUIEEN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 489.94, ALogP 5.37, HBA 5, HBD 3, PSA 91.4, QED 0.35
Compound (SMILES): CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1
InChIKey: KZYAHEIPPAPADQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 513.34, ALogP 5.55, HBA 5, HBD 3, PSA 95.06, QED 0.31
Compound (SMILES): NC(=O)c1ccc(Cl)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: NFGYCDMEQBZTMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 6.21 nM (pChEMBL 8.210000038146973)
Descriptors: MW 455.96, ALogP 4.85, HBA 3, HBD 2, PSA 71.35, QED 0.53
Compound (SMILES): NC(=O)c1cccc2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: OGWLBFFDIVAFSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 421.52, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.6
Compound (SMILES): Cc1cccc2nc(C)n(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)c(=O)c12
InChIKey: LCORHUWUZKGEHY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse recombinant histamine H3 receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 403.53, ALogP 4.4, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): Cc1ccc2c(OCC(C)N3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: NTBBSTMZDUINTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 445.56, ALogP 4.6, HBA 5, HBD 1, PSA 63.69, QED 0.6
Compound (SMILES): Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: ZWUFGBNOUKQGBR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse recombinant histamine H3 receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 457.5, ALogP 5.11, HBA 5, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): Cc1cccc(COc2cccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2)c1
InChIKey: ITMLWGWTDWJSRZ-PXLXIMEGSA-N
Target: Rho guanine nucleotide exchange factor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZN5
Assay: Binding affinity to recombinant human LARG (765 to 1138 residues) K979A mutant by microscale thermophoresis analysis
Measurement: Kd = 2121 nM (pChEMBL 5.670000076293945)
Descriptors: MW 384.44, ALogP 4.04, HBA 3, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): CN(C(=O)/C=C/c1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: VJGYEDILSGGSMK-NUINQRJCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from guinea pig forebrain mu opioid receptor
Measurement: Ki = 0.582 nM (pChEMBL 9.229999542236328)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: YVKJVUJRJJSJAZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4 receptor expressed in CHO cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 486.78
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(C#Cc3ccc[n+]([O-])c3)c2)c2ncccc2c1=O
InChIKey: JJWKQXNHYDJXKF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 422.44, ALogP 2.31, HBA 5, HBD 1, PSA 90.93, QED 0.31
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C(=O)CCCCCCCCCCC)c(O)c(C2CC(c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
InChIKey: CEJAYJCUSZHYDS-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Mus musculus
UniProt: P97391
Assay: Inhibition of mouse sPLA2 group 5
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 730.98, ALogP 12.08, HBA 8, HBD 5, PSA 144.52, QED 0.05
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C)c(O)c(C(=O)CCCCCCCCCCC)c1O
InChIKey: BVIACUNLZKXFJC-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Mus musculus
UniProt: P97391
Assay: Inhibition of mouse sPLA2 group 5
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 504.75, ALogP 9.32, HBA 5, HBD 3, PSA 94.83, QED 0.11
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: DJSFYNINGIMKAG-FQJQBBMWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by micro-beta scintillation counting method
Measurement: Ki = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CC=C(C#Cc2ccccc2)CC1
InChIKey: YDCWHOYYMICCQD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 490.69, ALogP 7.11, HBA 2, HBD 1, PSA 32.34, QED 0.24
Compound (SMILES): C#CC1=CCC(N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PWZPBZQTTHOCIS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor in pig striatal membrane
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 414.59, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): CCCN(CCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: ULYGZZPDPDMBCC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor in pig striatal membrane
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 510.8
Compound (SMILES): CCCN(CCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)C1CC=C(C#Cc2ccccc2)CC1
InChIKey: VZFYQAAXSLVYIL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor in pig striatal membrane
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 514.72, ALogP 7.63, HBA 4, HBD 0, PSA 33.95, QED 0.16
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: VUOZTGVYOFFWCN-IRXDYDNUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 340.38, ALogP 1.3, HBA 4, HBD 3, PSA 103.86, QED 0.78
Compound (SMILES): CCN1CCN(CC/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1
InChIKey: OYAMULIHRWEUAR-GQCTYLIASA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in presence of 1 uM ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 558.15, ALogP 6.43, HBA 8, HBD 1, PSA 73.01, QED 0.25
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c(C(C)=O)c1O
InChIKey: QQARVDDXXOAGRJ-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Mus musculus
UniProt: P97391
Assay: Inhibition of mouse sPLA2 group 5
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 224.21, ALogP 1.52, HBA 5, HBD 3, PSA 94.83, QED 0.66
Compound (SMILES): Cc1c(O)c(C(=O)Cc2ccccc2)c(O)c(C(=O)Cc2ccccc2)c1O
InChIKey: BFDSXZBKXYAVJO-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Mus musculus
UniProt: P97391
Assay: Inhibition of mouse sPLA2 group 5
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 376.41, ALogP 3.96, HBA 5, HBD 3, PSA 94.83, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C)c(O)c(C(C)=O)c1O
InChIKey: HANBALNYYYHWDJ-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Mus musculus
UniProt: P97391
Assay: Inhibition of mouse sPLA2 group 5
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 364.48, ALogP 5.42, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCCCCCCCCCCC(=O)c1cc(C(=O)CCCCCCCCCCC)c(O)cc1O
InChIKey: WUVPXYNLBRCQBZ-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Mus musculus
UniProt: P97391
Assay: Inhibition of mouse sPLA2 group 5
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 474.73, ALogP 9.3, HBA 4, HBD 2, PSA 74.6, QED 0.13
Compound (SMILES): CCCCCCCCCCCCc1c(O)cc(O)c(C(=O)CCCCCCCCCCC)c1O
InChIKey: SOUJLPAHIQSVAN-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Mus musculus
UniProt: P97391
Assay: Inhibition of mouse sPLA2 group 5
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 476.74, ALogP 9.37, HBA 4, HBD 3, PSA 77.76, QED 0.11
Compound (SMILES): C#CC1=CCC(N(CCC)CCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1
InChIKey: GOPCNWYYZCPBLJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor in pig striatal membrane
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 438.62, ALogP 6.22, HBA 4, HBD 0, PSA 33.95, QED 0.28
Compound (SMILES): CC#CC1=CCC(N(CCC)CCCCn2cc(C)nn2)CC1
InChIKey: CDKQNHRWVCQEIG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor in pig striatal membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 314.48, ALogP 3.58, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): CCCNCCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QAAKBUYWNXINKR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor in pig striatal membrane
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 310.44, ALogP 3.86, HBA 2, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): CCCN(CCC)CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HXCWGVSINJYYSW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor in pig striatal membrane
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 352.52, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCCCC1
InChIKey: DPLNSFBAHKTNGS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from D1 receptor in pig striatal membrane
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 392.59, ALogP 5.91, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN(C3CCC3)C3COc4c(F)ccc(C(N)=O)c4C3)c2c1
InChIKey: XPYIYGNESFLQAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.53, ALogP 4.07, HBA 4, HBD 2, PSA 95.14, QED 0.57
Compound (SMILES): CC(CCc1c[nH]c2ccc(F)cc12)N(CC1CC1)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: RTLBWSTYHWYGOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 453.53, ALogP 4.58, HBA 3, HBD 2, PSA 71.35, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(Br)o1)c1ccc2c(c1)OCCO2
InChIKey: NBSXJRVUFKLMBN-REZTVBANSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.05, ALogP 3.34, HBA 5, HBD 1, PSA 73.06, QED 0.6
Compound (SMILES): CCCCCCCCCCCCc1c(O)c(C(C)=O)c(O)c(C(C)=O)c1O
InChIKey: KFTALYXDAWXLJE-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Mus musculus
UniProt: P97391
Assay: Inhibition of mouse sPLA2 group 5
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 378.51, ALogP 5.67, HBA 5, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): CCCCCCCCCCCC(=O)c1cc(C)cc(C(=O)CCCCCCCCCCC)c1O
InChIKey: GPFXRCHFIXNWER-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Mus musculus
UniProt: P97391
Assay: Inhibition of mouse sPLA2 group 5
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 472.75, ALogP 9.91, HBA 3, HBD 1, PSA 54.37, QED 0.13
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: IMLXFZLHOPEBPM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKB
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 472.55, ALogP 3.58, HBA 6, HBD 2, PSA 134.11, QED 0.54
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XNAXOXVMRWBOSY-YDLVXVFUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 460.57, ALogP 3.38, HBA 5, HBD 1, PSA 66.15, QED 0.69
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2C
InChIKey: AOFJRBMLTUGMMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.5, ALogP 4.24, HBA 5, HBD 1, PSA 91.02, QED 0.69
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3c(F)cc(F)cc13)C1CCC1)CO2
InChIKey: WQPHROPLMJSADO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 457.5, ALogP 4.47, HBA 3, HBD 2, PSA 71.35, QED 0.55
Compound (SMILES): Br.Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3Cl)c1
InChIKey: FHYWNBUFNGHNCP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.82, ALogP 3.68, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): COc1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: AXPCHVXFDHPTBW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 241.25, ALogP 2.11, HBA 5, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIKey: SUULIUKTZNKMMB-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 457.58, ALogP 5.5, HBA 5, HBD 1, PSA 91.02, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)C1COc2ccccc2O1
InChIKey: QKKGSTFAKMXWFE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.38, ALogP 2.98, HBA 6, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): COc1cc(-c2ccccc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: JPENSYBRTSIYGO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as reduction in rate of NADPH consumption
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@@H](NCC1CCc3[nH]c4ccc(F)cc4c3C1)CO2
InChIKey: HRBJVYYIBYQKRV-TYZXPVIJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 38.05 nM (pChEMBL 7.420000076293945)
Descriptors: MW 411.45, ALogP 3.24, HBA 3, HBD 3, PSA 80.14, QED 0.62
Compound (SMILES): CCCN(CC1CCc2[nH]c3ccc(F)cc3c2C1)[C@H]1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: UFSULTLEIKMZQU-OMOCHNIRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 453.53, ALogP 4.37, HBA 3, HBD 2, PSA 71.35, QED 0.58
Compound (SMILES): Cc1nc2cccc(F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: HOYKNPXNYUOCRM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 407.49, ALogP 4.23, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O
InChIKey: NWUSHDACDTZXCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 441.49, ALogP 3.44, HBA 5, HBD 2, PSA 110.32, QED 0.46
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CCC(N)=O
InChIKey: JHBYRHQSNOLZKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of Tec kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.94, ALogP 4.09, HBA 5, HBD 2, PSA 110.32, QED 0.42
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1
InChIKey: YYCPXVRHQUEVAW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@@H](N(CC1CC1)CC1CCc3[nH]c4ccc(F)cc4c3C1)CO2
InChIKey: RBRHSYULRVRCBX-UHUGOGIASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 117.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 465.54, ALogP 4.37, HBA 3, HBD 2, PSA 71.35, QED 0.57
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)s1)n2CCC(N)=O
InChIKey: QAFHWLBRECIPAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.53, ALogP 3.37, HBA 7, HBD 2, PSA 134.11, QED 0.43
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(N)=O
InChIKey: ILVXQPRFMVXZRH-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 447.52, ALogP 3.5, HBA 6, HBD 2, PSA 110.32, QED 0.45
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccno1)n2CCC(N)=O
InChIKey: XHDJLFMWGGDHMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium influx by FLIPR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.44, ALogP 2.43, HBA 7, HBD 2, PSA 136.35, QED 0.46
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC=O
InChIKey: ANPULBVRORHAGO-VABKMULXSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL expressed in African green monkey COS7 cells using 2-arachidonoyl-[3H]-glycerol as substrate after 20 mins by scintillation counting analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 439.64, ALogP 5.47, HBA 5, HBD 1, PSA 81.7, QED 0.15
Compound (SMILES): COc1cc(-c2ccccc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: JPENSYBRTSIYGO-AWEZNQCLSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Spectrophotometric Enzyme Assay: Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The lead compound, X, has an inhibition constant of 38 nM and modest selectivity (8-fold). All of the biphenyl compounds are more potent than the initial lead compound X and exhibit greater selectivity for the pathogenic enzyme. The most potent racemic compound, D(rac), a 5′-biphenyl derivative, is also the most selective of the racemic compounds (944-fold). The single R enantiomer of this 5′-biphenyl analog is the most potent (1.1 nM) and most selective (1273-fold) of all known compounds tested against the Cryptosporidium DHFR enzyme.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): CC(CCOC(=O)C1CC1)N(C)C.O=C(O)C(=O)O
InChIKey: UENXJDODFCXESP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 185.27, ALogP 1.28, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CC(CCOC(=O)C1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: JBJWQTGIRWWVAW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 199.29, ALogP 1.67, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CC(CCOC(=O)c1ccccc1)N(C)C.Cl
InChIKey: XKYPBBXBNHNEGY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 2.18, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): COc1cccc([C@H]2CC[C@H](N3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: SHEZXZSIBXLQMP-KESTWPANSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in human HeLa cell membranes assessed as stimulation of [35S]GTPgammaS binding after 20 mins by liquid scintillation counting analysis
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83