lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCOc1ccc(C(=N)NO)cc1
InChIKey: FQNPEJUAXSAVMQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.31, ALogP 2.95, HBA 3, HBD 3, PSA 65.34, QED 0.29
Compound (SMILES): O=C([O-])COc1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: DPECFBBZFTXROT-JIDHJSLPSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE-2 from human Prostanoid EP1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 465.55, ALogP 6.9, HBA 4, HBD 1, PSA 72.56, QED 0.31
Compound (SMILES): Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: AFNXATANNDIXLG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: Ki = 1485 nM (pChEMBL 5.829999923706055)
Descriptors: MW 397.76, ALogP 6.52, HBA 3, HBD 0, PSA 17.82, QED 0.47
Compound (SMILES): Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: NOQJBXPAMJLUSS-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.27, ALogP 3.77, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: QZVQSVZEEJEZSI-YXRKCGNLSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human PKC beta-1
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 777.06, ALogP 5.93, HBA 8, HBD 6, PSA 163.34, QED 0.1
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from alpha3beta4 nAChR in human SH-SY5Y cellular membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): COc1cc(C[C@@H](C)N)c(OC)cc1I
InChIKey: BGMZUEKZENQUJY-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Agonist activity at 5HT2A receptor in rat A7r5 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 321.16, ALogP 2.2, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CC1Cn2c(O)nc3cccc(c32)CN1
InChIKey: GTNCOIIPIKEYMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with Y181C (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 203.25, ALogP 1.23, HBA 4, HBD 2, PSA 50.08, QED 0.68
Compound (SMILES): Fc1ccc([Si]2(c3ccc(F)cc3)CCC(N3CCN(c4ccccc4)CC3)C2)cc1
InChIKey: SUBRNIMHHUWIJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]ketanserin as radioligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 434.61
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2
InChIKey: HWJPWWYTGBZDEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus dihydrofolate reductase (DHFR) enzyme by trimethoprim (TMP)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 354.41, ALogP 2.43, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3
InChIKey: YLXDSYKOBKBWJQ-LBPRGKRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.35, ALogP 2.57, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
InChIKey: YREYEVIYCVEVJK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.45, ALogP 2.99, HBA 5, HBD 1, PSA 83.09, QED 0.49
Compound (SMILES): CCCN1C=CC(C)=C2C(=O)NC(N)N=C21
InChIKey: YWSKAQWSPONVPP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Tested for the apparent dissociation constant for binding of compound to binary NADPH complex with chicken dihydrofolate reductase using equations 11 and 12
Measurement: Kd = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 220.28, ALogP 0.31, HBA 4, HBD 2, PSA 70.72, QED 0.7
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KSAGKPZDJHLHBS-AWSJBNSNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity against [35S]GTP-gamma-S binding to human delta opioid receptor expressed in HN9.10 cells
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 869.98, ALogP -0.11, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
InChIKey: HJLSLZFTEKNLFI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.28, ALogP 0.53, HBA 6, HBD 0, PSA 95.1, QED 0.56
Compound (SMILES): CC1=C2C(=O)NC(N)N=C2N(CC(C)C)C=C1
InChIKey: JFHPIYDRBRORCK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for the apparent dissociation constant for binding of compound to binary NADPH complex with human dihydrofolate reductase using equations 11 and 12
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 234.3, ALogP 0.56, HBA 4, HBD 2, PSA 70.72, QED 0.73
Compound (SMILES): COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12
InChIKey: OKGPFTLYBPQBIX-CQSZACIVSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 JRFL gp120 assessed as reduction in CD4/gp 120 complex formation incubated for 1 hr by ELISA
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 406.44, ALogP 2.13, HBA 5, HBD 1, PSA 95.6, QED 0.53
Compound (SMILES): CCCN1C(C)=CC=C2C(=O)NC(N)N=C21
InChIKey: AAAKPBKWFMPTSQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for the apparent dissociation constant for binding of compound to binary NADPH complex with human dihydrofolate reductase using equations 11 and 12
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 220.28, ALogP 0.31, HBA 4, HBD 2, PSA 70.72, QED 0.7
Compound (SMILES): N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human N-His6-tagged terbium-labelled ERalpha ligand binding domain expressed in Escherichia coli BL21 cells assessed as recruitment of fluorescein-labelled SRC3 after 1 hr by TR-FRET assay
Measurement: EC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): CC(=O)/C(C)=N\O
InChIKey: FSEUPUDHEBLWJY-HYXAFXHYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 101.11, ALogP 0.43, HBA 3, HBD 1, PSA 49.66, QED 0.3
Compound (SMILES): CCCN1C=CC=C2C(=O)NC(N)N=C21
InChIKey: GMLQXCJLQFOMRX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for the apparent dissociation constant for binding of compound to binary NADPH complex with human dihydrofolate reductase using equations 11 and 12
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 206.25, ALogP -0.08, HBA 4, HBD 2, PSA 70.72, QED 0.66
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: NHUURXLCGOCXHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic activity against M1 muscarinic receptor expressed in NIH 3T3 cells
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 552.72, ALogP 2.33, HBA 13, HBD 0, PSA 104.19, QED 0.29
Compound (SMILES): CCN(CC)c1cc(C)nc2ncnn12
InChIKey: GSNOZLZNQMLSKJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 1.28, HBA 5, HBD 0, PSA 46.32, QED 0.76
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CC2
InChIKey: USCDQJSWUSGRCX-PKLMIRHRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): CCCCCCOc1ccc(C(=N)NO)cc1
InChIKey: FQNPEJUAXSAVMQ-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.31, ALogP 2.95, HBA 3, HBD 3, PSA 65.34, QED 0.29
Compound (SMILES): O=C([O-])COc1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: DPECFBBZFTXROT-JIDHJSLPSA-M
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE-2 from human Prostanoid EP2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 465.55, ALogP 6.9, HBA 4, HBD 1, PSA 72.56, QED 0.31
Compound (SMILES): Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: AFNXATANNDIXLG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: IC50 = 4043 nM (pChEMBL 5.389999866485596)
Descriptors: MW 397.76, ALogP 6.52, HBA 3, HBD 0, PSA 17.82, QED 0.47
Compound (SMILES): Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: NOQJBXPAMJLUSS-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.27, ALogP 3.77, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: QZVQSVZEEJEZSI-YXRKCGNLSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma with [Ca2+]
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 777.06, ALogP 5.93, HBA 8, HBD 6, PSA 163.34, QED 0.1
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Displacement of [3H]-epibatidine from alpha1betagammadelta nAChR in human TE671 cellular membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): COc1cc(C[C@@H](C)N)c(OC)cc1I
InChIKey: BGMZUEKZENQUJY-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [125I]DOI binding to 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 321.16, ALogP 2.2, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CC1Cn2c(O)nc3cccc(c32)CN1
InChIKey: GTNCOIIPIKEYMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with Y188C (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 > 17400 nM (pChEMBL 4.758999824523926)
Descriptors: MW 203.25, ALogP 1.23, HBA 4, HBD 2, PSA 50.08, QED 0.68
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2
InChIKey: HWJPWWYTGBZDEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Streptococcus pneumoniae dihydrofolate reductase (DHFR) enzyme by trimethoprim (TMP)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 354.41, ALogP 2.43, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3
InChIKey: YLXDSYKOBKBWJQ-LBPRGKRZSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.35, ALogP 2.57, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
InChIKey: YREYEVIYCVEVJK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.45, ALogP 2.99, HBA 5, HBD 1, PSA 83.09, QED 0.49
Compound (SMILES): CCCN1C=CC(C)=C2C(=O)NC(N)N=C21
InChIKey: YWSKAQWSPONVPP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Tested for the apparent dissociation constant for binding of compound to ternary NADPH complex with chicken dihydrofolate reductase using equations 15 and 16
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 220.28, ALogP 0.31, HBA 4, HBD 2, PSA 70.72, QED 0.7
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KSAGKPZDJHLHBS-AWSJBNSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity against [35S]GTP-gamma-S binding to rat mu opioid receptor expressed in HN9.10 cells
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 869.98, ALogP -0.11, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
InChIKey: HJLSLZFTEKNLFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.28, ALogP 0.53, HBA 6, HBD 0, PSA 95.1, QED 0.56
Compound (SMILES): CC1=C2C(=O)NC(N)N=C2N(CC(C)C)C=C1
InChIKey: JFHPIYDRBRORCK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for the apparent dissociation constant for binding of compound to ternary NADPH complex with human dihydrofolate reductase using equations 15 and 16
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 234.3, ALogP 0.56, HBA 4, HBD 2, PSA 70.72, QED 0.73
Compound (SMILES): CCCN1C(C)=CC=C2C(=O)NC(N)N=C21
InChIKey: AAAKPBKWFMPTSQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for the apparent dissociation constant for binding of compound to ternary NADPH complex with human dihydrofolate reductase using equations 15 and 16
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 220.28, ALogP 0.31, HBA 4, HBD 2, PSA 70.72, QED 0.7
Compound (SMILES): N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human N-His6-tagged terbium-labelled ERbeta ligand binding domain expressed in Escherichia coli BL21 cells assessed as recruitment of fluorescein-labelled SRC3 after 1 hr by TR-FRET assay
Measurement: EC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): CC(=O)/C(C)=N\O
InChIKey: FSEUPUDHEBLWJY-HYXAFXHYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 101.11, ALogP 0.43, HBA 3, HBD 1, PSA 49.66, QED 0.3
Compound (SMILES): CCCN1C=CC=C2C(=O)NC(N)N=C21
InChIKey: GMLQXCJLQFOMRX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for the apparent dissociation constant for binding of compound to ternary NADPH complex with human dihydrofolate reductase using equations 15 and 16
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 206.25, ALogP -0.08, HBA 4, HBD 2, PSA 70.72, QED 0.66
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: NHUURXLCGOCXHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity against M4 muscarinic receptor expressed in RBL-2H3 Mast cells.
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 552.72, ALogP 2.33, HBA 13, HBD 0, PSA 104.19, QED 0.29
Compound (SMILES): CCN(CC)c1cc(C)nc2ncnn12
InChIKey: GSNOZLZNQMLSKJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 1.28, HBA 5, HBD 0, PSA 46.32, QED 0.76
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CC2
InChIKey: USCDQJSWUSGRCX-PKLMIRHRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): CCCCCCOc1ccc(C(=N)NO)cc1
InChIKey: FQNPEJUAXSAVMQ-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.31, ALogP 2.95, HBA 3, HBD 3, PSA 65.34, QED 0.29
Compound (SMILES): O=C([O-])COc1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: DPECFBBZFTXROT-JIDHJSLPSA-M
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE-2 from human Prostanoid EP3 receptor
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 465.55, ALogP 6.9, HBA 4, HBD 1, PSA 72.56, QED 0.31
Compound (SMILES): Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: AFNXATANNDIXLG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: Ki = 1516 nM (pChEMBL 5.820000171661377)
Descriptors: MW 397.76, ALogP 6.52, HBA 3, HBD 0, PSA 17.82, QED 0.47
Compound (SMILES): Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: NOQJBXPAMJLUSS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 3.77, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: QZVQSVZEEJEZSI-YXRKCGNLSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human Protein kinase C delta
Measurement: Ki = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 777.06, ALogP 5.93, HBA 8, HBD 6, PSA 163.34, QED 0.1
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Partial agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes incubated for 90 secs followed by washout period for 5 mins by electrophysiological method
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): COc1cc(C[C@@H](C)N)c(OC)cc1I
InChIKey: BGMZUEKZENQUJY-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Activity against 5HT2A mediated intracellular calcium mobilization by FLIPR in rat vascular smooth muscle cells
Measurement: EC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 321.16, ALogP 2.2, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CC1Cn2c(O)nc3cccc(c32)CN1
InChIKey: GTNCOIIPIKEYMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with 4xAZT (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 203.25, ALogP 1.23, HBA 4, HBD 2, PSA 50.08, QED 0.68
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2
InChIKey: HWJPWWYTGBZDEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase (DHFR) enzyme by trimethoprim (TMP)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 354.41, ALogP 2.43, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3
InChIKey: YLXDSYKOBKBWJQ-LBPRGKRZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.35, ALogP 2.57, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
InChIKey: YREYEVIYCVEVJK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.45, ALogP 2.99, HBA 5, HBD 1, PSA 83.09, QED 0.49
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KSAGKPZDJHLHBS-AWSJBNSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity against [35S]GTP-gamma-S binding to rat mu opioid receptor expressed in HN9.10 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 869.98, ALogP -0.11, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
InChIKey: HJLSLZFTEKNLFI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.28, ALogP 0.53, HBA 6, HBD 0, PSA 95.1, QED 0.56
Compound (SMILES): N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERalpha ligand binding domain expressed in Escherichia coli BL21 cells after 1 hr by TR-FRET assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): CC(=O)/C(C)=N\O
InChIKey: FSEUPUDHEBLWJY-HYXAFXHYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 101.11, ALogP 0.43, HBA 3, HBD 1, PSA 49.66, QED 0.3
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: NHUURXLCGOCXHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1/M5 chimeric protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H](R)-QNB binding to human M1/M5(o2) chimeric receptor expressed in A9 L cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 552.72, ALogP 2.33, HBA 13, HBD 0, PSA 104.19, QED 0.29
Compound (SMILES): CCN(CC)c1cc(C)nc2ncnn12
InChIKey: GSNOZLZNQMLSKJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 1.28, HBA 5, HBD 0, PSA 46.32, QED 0.76
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CC2
InChIKey: USCDQJSWUSGRCX-PKLMIRHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2S receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): CCCCCCOc1ccc(C(=N)NO)cc1
InChIKey: FQNPEJUAXSAVMQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 236.31, ALogP 2.95, HBA 3, HBD 3, PSA 65.34, QED 0.29
Compound (SMILES): O=C([O-])COc1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: DPECFBBZFTXROT-JIDHJSLPSA-M
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE-2 from human Prostanoid EP4 receptor
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 465.55, ALogP 6.9, HBA 4, HBD 1, PSA 72.56, QED 0.31
Compound (SMILES): Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: AFNXATANNDIXLG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: IC50 = 3584 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.76, ALogP 6.52, HBA 3, HBD 0, PSA 17.82, QED 0.47
Compound (SMILES): Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: NOQJBXPAMJLUSS-UHFFFAOYSA-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 236.27, ALogP 3.77, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: QZVQSVZEEJEZSI-YXRKCGNLSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of human Protein kinase C epsilon
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 777.06, ALogP 5.93, HBA 8, HBD 6, PSA 163.34, QED 0.1
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): COc1cc(C[C@@H](C)N)c(OC)cc1I
InChIKey: BGMZUEKZENQUJY-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Activity against 5HT2B receptor in longitudinal stomach fundus strips in wistar rats
Measurement: EC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 321.16, ALogP 2.2, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CC1Cn2c(O)nc3cccc(c32)CN1
InChIKey: GTNCOIIPIKEYMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with 4xAZT/L100I (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 > 17400 nM (pChEMBL 4.758999824523926)
Descriptors: MW 203.25, ALogP 1.23, HBA 4, HBD 2, PSA 50.08, QED 0.68
Compound (SMILES): CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3
InChIKey: YLXDSYKOBKBWJQ-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.35, ALogP 2.57, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
InChIKey: YREYEVIYCVEVJK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.45, ALogP 2.99, HBA 5, HBD 1, PSA 83.09, QED 0.49
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KSAGKPZDJHLHBS-AWSJBNSNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor assessed as inhibition of electrically stimulated ICR mouse vas deferens contraction
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 869.98, ALogP -0.11, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
InChIKey: HJLSLZFTEKNLFI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.28, ALogP 0.53, HBA 6, HBD 0, PSA 95.1, QED 0.56
Compound (SMILES): N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERbeta ligand binding domain expressed in Escherichia coli BL21 cells after 1 hr by TR-FRET assay
Measurement: EC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: NHUURXLCGOCXHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1/M5 chimeric protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H](R)-QNB binding to human M1/M5(o3) chimeric receptor expressed in A9 L cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 552.72, ALogP 2.33, HBA 13, HBD 0, PSA 104.19, QED 0.29
Compound (SMILES): CCN(CC)c1cc(C)nc2ncnn12
InChIKey: GSNOZLZNQMLSKJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 1.28, HBA 5, HBD 0, PSA 46.32, QED 0.76
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CC2
InChIKey: USCDQJSWUSGRCX-PKLMIRHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2L receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: AFNXATANNDIXLG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: Ki = 1636 nM (pChEMBL 5.789999961853027)
Descriptors: MW 397.76, ALogP 6.52, HBA 3, HBD 0, PSA 17.82, QED 0.47
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): COc1cc(C[C@@H](C)N)c(OC)cc1I
InChIKey: BGMZUEKZENQUJY-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Activity against recombinant rat 5HT2C mediated intracellular calcium mobilization by FLIPR in SR3T3 cells
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 321.16, ALogP 2.2, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CC1Cn2c(O)nc3cccc(c32)CN1
InChIKey: GTNCOIIPIKEYMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity)of the compound with 4xAZT/Y181C (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 203.25, ALogP 1.23, HBA 4, HBD 2, PSA 50.08, QED 0.68
Compound (SMILES): CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3
InChIKey: YLXDSYKOBKBWJQ-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.35, ALogP 2.57, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
InChIKey: YREYEVIYCVEVJK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.45, ALogP 2.99, HBA 5, HBD 1, PSA 83.09, QED 0.49
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KSAGKPZDJHLHBS-AWSJBNSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor assessed as inhibition of electrically stimulated Hartley guinea pig ileum contraction
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 869.98, ALogP -0.11, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
InChIKey: HJLSLZFTEKNLFI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.28, ALogP 0.53, HBA 6, HBD 0, PSA 95.1, QED 0.56
Compound (SMILES): N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter gene assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: NHUURXLCGOCXHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1/M5 chimeric protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H](R)-QNB binding to human M1/M5(o2o3) chimeric receptor expressed in A9 L cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 552.72, ALogP 2.33, HBA 13, HBD 0, PSA 104.19, QED 0.29
Compound (SMILES): CCN(CC)c1cc(C)nc2ncnn12
InChIKey: GSNOZLZNQMLSKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 1.28, HBA 5, HBD 0, PSA 46.32, QED 0.76
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CC2
InChIKey: USCDQJSWUSGRCX-PKLMIRHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from high-affinity state of human dopamine D2L receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: AFNXATANNDIXLG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: DRUGMATRIX: Adrenergic Alpha-2C radioligand binding (ligand: [3H] MK-912)
Measurement: IC50 = 4934 nM (pChEMBL 5.309999942779541)
Descriptors: MW 397.76, ALogP 6.52, HBA 3, HBD 0, PSA 17.82, QED 0.47
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): COc1cc(C[C@@H](C)N)c(OC)cc1I
InChIKey: BGMZUEKZENQUJY-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from cloned human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 321.16, ALogP 2.2, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3
InChIKey: YLXDSYKOBKBWJQ-LBPRGKRZSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.35, ALogP 2.57, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
InChIKey: YREYEVIYCVEVJK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.45, ALogP 2.99, HBA 5, HBD 1, PSA 83.09, QED 0.49
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KSAGKPZDJHLHBS-AWSJBNSNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8(SO3) from human CCK2 receptor expressed in HEK293 cells
Measurement: IC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 869.98, ALogP -0.11, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
InChIKey: HJLSLZFTEKNLFI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.28, ALogP 0.53, HBA 6, HBD 0, PSA 95.1, QED 0.56
Compound (SMILES): N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter gene assay
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: NHUURXLCGOCXHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1/M5 chimeric protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human M1/M5(o2) chimeric receptor expressed in A9 L cells assessed as stimulation of phosphoinositide hydrolysis
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 552.72, ALogP 2.33, HBA 13, HBD 0, PSA 104.19, QED 0.29
Compound (SMILES): CCN(CC)c1cc(C)nc2ncnn12
InChIKey: GSNOZLZNQMLSKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 1.28, HBA 5, HBD 0, PSA 46.32, QED 0.76
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CC2
InChIKey: USCDQJSWUSGRCX-PKLMIRHRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: AFNXATANNDIXLG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: DRUGMATRIX: Adrenergic Alpha-2C radioligand binding (ligand: [3H] MK-912)
Measurement: Ki = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 397.76, ALogP 6.52, HBA 3, HBD 0, PSA 17.82, QED 0.47
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAchR expressed in SH-EP1 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): COc1cc(C[C@@H](C)N)c(OC)cc1I
InChIKey: BGMZUEKZENQUJY-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5-HT2B receptor expressed in CHO cells by radioligand completion assay relative to control
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 321.16, ALogP 2.2, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3
InChIKey: YLXDSYKOBKBWJQ-LBPRGKRZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.35, ALogP 2.57, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
InChIKey: YREYEVIYCVEVJK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.45, ALogP 2.99, HBA 5, HBD 1, PSA 83.09, QED 0.49
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KSAGKPZDJHLHBS-AWSJBNSNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8(SO3) from human CCK2 receptor expressed in HEK293 cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 869.98, ALogP -0.11, HBA 10, HBD 10, PSA 308.24, QED 0.04