lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
InChIKey: JIVPVXMEBJLZRO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.77, ALogP 0.92, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): CCN(CC)c1ccc2c(C)cc(=O)oc2c1
InChIKey: AFYCEAFSNDLKSX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measuring NAD(P)H level preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NAD+ by spectrophotometric method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 231.29, ALogP 2.95, HBA 3, HBD 0, PSA 33.45, QED 0.76
Compound (SMILES): c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1
InChIKey: KUBONGDXTUOOLM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.55, ALogP 5.16, HBA 5, HBD 1, PSA 37.39, QED 0.55
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(Cl)c(Cl)c(O)c21
InChIKey: KFAVXUQFBGHURZ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.04, ALogP 2.34, HBA 4, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.14, ALogP 0.52, HBA 5, HBD 3, PSA 116.95, QED 0.52
Compound (SMILES): O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12
InChIKey: CZTQZXZIADLWOZ-CRAIPNDOSA-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 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21
InChIKey: OJZZJTLBYXHUSJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): CC(=O)N(O)C/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: CEUDWZXMLMKPNN-SOFGYWHQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 283.33, ALogP 3.73, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
InChIKey: JTVPZMFULRWINT-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 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-VOFREWHGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]mazindol binding to Norepinephrine transporter
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(C)cc1)N2C
InChIKey: MMKZDDDDODERSJ-GXRBRPDZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-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 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
InChIKey: LMJSLTNSBFUCMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 380.66, ALogP 0.82, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
InChIKey: JIVPVXMEBJLZRO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.77, ALogP 0.92, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): CCN(CC)c1ccc2c(C)cc(=O)oc2c1
InChIKey: AFYCEAFSNDLKSX-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 231.29, ALogP 2.95, HBA 3, HBD 0, PSA 33.45, QED 0.76
Compound (SMILES): c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1
InChIKey: KUBONGDXTUOOLM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.55, ALogP 5.16, HBA 5, HBD 1, PSA 37.39, QED 0.55
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(Cl)c(Cl)c(O)c21
InChIKey: KFAVXUQFBGHURZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.04, ALogP 2.34, HBA 4, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.14, ALogP 0.52, HBA 5, HBD 3, PSA 116.95, QED 0.52
Compound (SMILES): O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12
InChIKey: CZTQZXZIADLWOZ-CRAIPNDOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21
InChIKey: OJZZJTLBYXHUSJ-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): CC(=O)N(O)C/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: CEUDWZXMLMKPNN-SOFGYWHQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO-mediated LTB4 formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 283.33, ALogP 3.73, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
InChIKey: JTVPZMFULRWINT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-VOFREWHGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to Serotonin transporter
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(C)cc1)N2C
InChIKey: MMKZDDDDODERSJ-GXRBRPDZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
InChIKey: LMJSLTNSBFUCMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse recombinant full length CA13 by stopped-flow CO2 hydration method
Measurement: Ki = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 380.66, ALogP 0.82, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
InChIKey: JIVPVXMEBJLZRO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.77, ALogP 0.92, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): CCN(CC)c1ccc2c(C)cc(=O)oc2c1
InChIKey: AFYCEAFSNDLKSX-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 231.29, ALogP 2.95, HBA 3, HBD 0, PSA 33.45, QED 0.76
Compound (SMILES): c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1
InChIKey: KUBONGDXTUOOLM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.55, ALogP 5.16, HBA 5, HBD 1, PSA 37.39, QED 0.55
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(Cl)c(Cl)c(O)c21
InChIKey: KFAVXUQFBGHURZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 259.04, ALogP 2.34, HBA 4, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.14, ALogP 0.52, HBA 5, HBD 3, PSA 116.95, QED 0.52
Compound (SMILES): O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12
InChIKey: CZTQZXZIADLWOZ-CRAIPNDOSA-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 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21
InChIKey: OJZZJTLBYXHUSJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIKey: GNBHRKFJIUUOQI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 332.31, ALogP 3.67, HBA 5, HBD 2, PSA 75.99, QED 0.61
Compound (SMILES): CC(=O)N(O)C/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: CEUDWZXMLMKPNN-SOFGYWHQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO-mediated 5-HETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 283.33, ALogP 3.73, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
InChIKey: JTVPZMFULRWINT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-VOFREWHGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-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 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
InChIKey: LMJSLTNSBFUCMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14 by stopped-flow CO2 hydration method
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 380.66, ALogP 0.82, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
InChIKey: JIVPVXMEBJLZRO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.77, ALogP 0.92, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1
InChIKey: KUBONGDXTUOOLM-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.55, ALogP 5.16, HBA 5, HBD 1, PSA 37.39, QED 0.55
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(Cl)c(Cl)c(O)c21
InChIKey: KFAVXUQFBGHURZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.04, ALogP 2.34, HBA 4, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.14, ALogP 0.52, HBA 5, HBD 3, PSA 116.95, QED 0.52
Compound (SMILES): O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12
InChIKey: CZTQZXZIADLWOZ-CRAIPNDOSA-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 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21
InChIKey: OJZZJTLBYXHUSJ-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 266.3, ALogP 3.22, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIKey: GNBHRKFJIUUOQI-UHFFFAOYSA-N
Target: Mothers against decapentaplegic homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P84022
Assay: PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Secondary Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 715 (Primary dose response assay preceding this secondary confirmation assay.), 630 (Primary screen preceding this secondary confirmation assay.)]
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 332.31, ALogP 3.67, HBA 5, HBD 2, PSA 75.99, QED 0.61
Compound (SMILES): CC(=O)N(O)C/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: CEUDWZXMLMKPNN-SOFGYWHQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO-mediated 5,12-DiHETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 283.33, ALogP 3.73, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
InChIKey: JTVPZMFULRWINT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-VOFREWHGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
InChIKey: LMJSLTNSBFUCMU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.66, ALogP 0.82, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
InChIKey: JIVPVXMEBJLZRO-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.77, ALogP 0.92, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1
InChIKey: KUBONGDXTUOOLM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.55, ALogP 5.16, HBA 5, HBD 1, PSA 37.39, QED 0.55
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(Cl)c(Cl)c(O)c21
InChIKey: KFAVXUQFBGHURZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 259.04, ALogP 2.34, HBA 4, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.14, ALogP 0.52, HBA 5, HBD 3, PSA 116.95, QED 0.52
Compound (SMILES): O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12
InChIKey: CZTQZXZIADLWOZ-CRAIPNDOSA-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 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIKey: GNBHRKFJIUUOQI-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.31, ALogP 3.67, HBA 5, HBD 2, PSA 75.99, QED 0.61
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
InChIKey: JTVPZMFULRWINT-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 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-VOFREWHGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
InChIKey: LMJSLTNSBFUCMU-UHFFFAOYSA-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 380.66, ALogP 0.82, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
InChIKey: JIVPVXMEBJLZRO-UHFFFAOYSA-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 338.77, ALogP 0.92, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1
InChIKey: KUBONGDXTUOOLM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.55, ALogP 5.16, HBA 5, HBD 1, PSA 37.39, QED 0.55
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.14, ALogP 0.52, HBA 5, HBD 3, PSA 116.95, QED 0.52
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIKey: GNBHRKFJIUUOQI-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.31, ALogP 3.67, HBA 5, HBD 2, PSA 75.99, QED 0.61
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
InChIKey: JTVPZMFULRWINT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-VOFREWHGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
InChIKey: LMJSLTNSBFUCMU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.66, ALogP 0.82, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
InChIKey: JIVPVXMEBJLZRO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.77, ALogP 0.92, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1
InChIKey: KUBONGDXTUOOLM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.55, ALogP 5.16, HBA 5, HBD 1, PSA 37.39, QED 0.55
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.14, ALogP 0.52, HBA 5, HBD 3, PSA 116.95, QED 0.52
Compound (SMILES): O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12
InChIKey: CZTQZXZIADLWOZ-CRAIPNDOSA-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 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIKey: GNBHRKFJIUUOQI-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.31, ALogP 3.67, HBA 5, HBD 2, PSA 75.99, QED 0.61
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
InChIKey: JTVPZMFULRWINT-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-VOFREWHGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
InChIKey: LMJSLTNSBFUCMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.66, ALogP 0.82, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
InChIKey: JIVPVXMEBJLZRO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.77, ALogP 0.92, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.14, ALogP 0.52, HBA 5, HBD 3, PSA 116.95, QED 0.52
Compound (SMILES): O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12
InChIKey: CZTQZXZIADLWOZ-CRAIPNDOSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIKey: GNBHRKFJIUUOQI-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.31, ALogP 3.67, HBA 5, HBD 2, PSA 75.99, QED 0.61
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
InChIKey: JTVPZMFULRWINT-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
InChIKey: LMJSLTNSBFUCMU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.66, ALogP 0.82, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
InChIKey: JIVPVXMEBJLZRO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.77, ALogP 0.92, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 8661 nM (pChEMBL 5.059999942779541)
Descriptors: MW 247.14, ALogP 0.52, HBA 5, HBD 3, PSA 116.95, QED 0.52
Compound (SMILES): O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12
InChIKey: CZTQZXZIADLWOZ-CRAIPNDOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIKey: GNBHRKFJIUUOQI-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 332.31, ALogP 3.67, HBA 5, HBD 2, PSA 75.99, QED 0.61
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
InChIKey: JTVPZMFULRWINT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
InChIKey: LMJSLTNSBFUCMU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.66, ALogP 0.82, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
InChIKey: JIVPVXMEBJLZRO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.77, ALogP 0.92, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 = 6681.1 nM (pChEMBL 5.170000076293945)
Descriptors: MW 247.14, ALogP 0.52, HBA 5, HBD 3, PSA 116.95, QED 0.52
Compound (SMILES): O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12
InChIKey: CZTQZXZIADLWOZ-CRAIPNDOSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: TP_TRANSPORTER: inhibition of PAH uptake in OAT1-expressing S2 cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIKey: GNBHRKFJIUUOQI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 907.4 nM (pChEMBL 6.039999961853027)
Descriptors: MW 332.31, ALogP 3.67, HBA 5, HBD 2, PSA 75.99, QED 0.61
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
InChIKey: JTVPZMFULRWINT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
InChIKey: LMJSLTNSBFUCMU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.66, ALogP 0.82, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
InChIKey: JIVPVXMEBJLZRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.77, ALogP 0.92, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 19547.4 nM (pChEMBL 4.710000038146973)
Descriptors: MW 247.14, ALogP 0.52, HBA 5, HBD 3, PSA 116.95, QED 0.52
Compound (SMILES): O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12
InChIKey: CZTQZXZIADLWOZ-CRAIPNDOSA-N
Target: Organic anion transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCC7
Assay: TP_TRANSPORTER: inhibition of Estrone sulfate uptake in OAT3-expressing S2 cells
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52