lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)Oc1ccc(Cl)cc1
InChIKey: DYZWIPDIDSFNLE-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 352.82, ALogP 5.08, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2cccs2)cc1)Oc1ccc(Cl)cc1
InChIKey: KCXRTOMBQGOLRH-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 358.85, ALogP 5.14, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3ncc(CO)s3)n2)c1
InChIKey: XZSYGIPHRZNQNN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 312.4, ALogP 3.45, HBA 6, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)N[C@@H](C)CO)s3)n2)c1
InChIKey: PEGXADGTBNRSGV-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 397.5, ALogP 3.38, HBA 7, HBD 3, PSA 100.03, QED 0.59
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)Oc1ccccc1
InChIKey: MIQFBVNMSNEFFS-VAWYXSNFSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of ED-tagged Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 260.31, ALogP 3.07, HBA 3, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): Clc1cc(NCc2cccs2)n2nccc2n1
InChIKey: CYMQFMRIPVOICF-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2S1
Assay: Inhibition of Kca2.2 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 264.74, ALogP 3.06, HBA 5, HBD 1, PSA 42.22, QED 0.74
Compound (SMILES): O=C(O)[C@H](Cc1ccc(C(F)(F)F)cc1)Oc1ccc(Cl)cc1
InChIKey: GKKPZUKGEAWMMS-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 344.72, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(C)(C)C)c2)n3C)ccn1
InChIKey: SILANKVZJSUJHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 429.52, ALogP 5.16, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccccc1)c1nccs1
InChIKey: SGQYOPBUMICDBU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Activity at guinea pig recombinant histamine H2 receptor-Gsalpha fusion protein expressed in Sf9 cells by steady-state GTPase activity assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 382.49, ALogP 2.66, HBA 5, HBD 4, PSA 106.55, QED 0.27
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nccs3)n2)c1
InChIKey: GVWNNKNAVOPJNV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 282.37, ALogP 3.96, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): COc1cc(Nc2nccc(-c3nccs3)n2)cc(C(F)(F)F)c1
InChIKey: QPSIQVQZGHKFDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 352.34, ALogP 4.37, HBA 6, HBD 1, PSA 59.93, QED 0.76
Compound (SMILES): Oc1cc(Nc2nccc(-c3nccs3)n2)cc(C(F)(F)F)c1
InChIKey: LDMSFYNGFVTKRW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 1652 nM (pChEMBL 5.78000020980835)
Descriptors: MW 338.31, ALogP 4.07, HBA 6, HBD 2, PSA 70.93, QED 0.75
Compound (SMILES): COc1cc(Nc2nccc(-c3nccs3)n2)cc(OC)c1
InChIKey: GQUIEPYFROOKLV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 314.37, ALogP 3.36, HBA 7, HBD 1, PSA 69.16, QED 0.78
Compound (SMILES): Cc1cccc(Nc2nccc(-c3nccs3)n2)c1
InChIKey: NYGKSLDYPFTJBU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 2452 nM (pChEMBL 5.610000133514404)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3ncc(C)s3)n2)c1
InChIKey: LZQTVVQZQUWSAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 296.4, ALogP 4.27, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(CO)cs3)n2)c1
InChIKey: UPRPVDAEXQKBSI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 312.4, ALogP 3.45, HBA 6, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): CC(CC(=O)NC(=N)NCCCc1c[nH]cn1)c1cccs1
InChIKey: MCAARVUCNCRTPF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity at human recombinant histamine H3 receptor expressed in Sf9 cells coexpressing Galphai, G-beta-1-gamma-2 and RGS4 by steady-state GTPase activity assay
Measurement: EC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 319.43, ALogP 2.24, HBA 4, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CCc1ccccc1
InChIKey: PUDXEVBPMISDEU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in Sf9 cells coexpressing Gsalpha2, Gbeta1gamma2 and RGS19 by steady-state GTPase activity assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 299.38, ALogP 1.62, HBA 3, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC3=O)nc1
InChIKey: BHUJWKLXOJFZOZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to human HDAC1 assessed as dissociation constant
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 433.54, ALogP 3.36, HBA 6, HBD 3, PSA 100.35, QED 0.43
Compound (SMILES): O=Cc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c12
InChIKey: ZUDXFBWDXVNRKF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.32, ALogP 4.77, HBA 1, HBD 2, PSA 48.65, QED 0.43
Compound (SMILES): FC(F)(F)c1nc2ccc(SSc3ccc4nc(C(F)(F)F)[nH]c4c3)cc2[nH]1
InChIKey: BJIWXWHVTJMLCI-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.39, ALogP 6.28, HBA 4, HBD 2, PSA 57.36, QED 0.29
Compound (SMILES): COC(=O)CCNS(=O)(=O)Oc1ccccc1O
InChIKey: GYKYERZJFHKSIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 88700 nM (pChEMBL 4.050000190734863)
Descriptors: MW 275.28, ALogP 0.17, HBA 6, HBD 2, PSA 101.93, QED 0.72
Compound (SMILES): CC[C@@]12C[C@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: KVPALVACWJUWHG-XYEHWOGUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 338.45, ALogP 3.64, HBA 3, HBD 3, PSA 60.69, QED 0.78
Compound (SMILES): CC[C@@]12C[C@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCc3cccnc3C)ccc12
InChIKey: QMEABTMHWZQTND-AKJWSFQKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.59, ALogP 5.22, HBA 4, HBD 2, PSA 62.58, QED 0.57
Compound (SMILES): Oc1ccccc1C(Sc1nc2ccccc2s1)Sc1nc2ccccc2s1
InChIKey: FCSJSKBERJLLHH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 438.62, ALogP 7.19, HBA 7, HBD 1, PSA 46.01, QED 0.23
Compound (SMILES): Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CCOCCOc1nc(-c2ccc(C(=O)O)cc2)sc1C
InChIKey: BXLYSGAPEKJSCL-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transactivation of GST-tagged RARgamma LBD (unknown origin) assessed as fluorescein-labelled coactivator peptide recruitment measured after 4 hrs by TR-FRET analysis
Measurement: EC50 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 307.37, ALogP 3.23, HBA 5, HBD 1, PSA 68.65, QED 0.8
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1
InChIKey: FFRHSGSLZDXURB-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Activity at RARgamma expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 328.43, ALogP 6.09, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): C=CC[C@@]12CC[C@](O)(C#CC)C[C@H]1CCc1cc(O)ccc12
InChIKey: YTKAYWYQPDHXNV-NSISKUIASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 296.41, ALogP 3.71, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: LMAFSLWCXOQARP-ATZDWAIDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 284.4, ALogP 3.54, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): CC(N)Cc1ccc2ccccc2c1
InChIKey: UPQSZFKXKRKCGZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 185.27, ALogP 2.73, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CCCC(CCC)CN(C(=O)OC(C)(C)C)S(=O)(=O)NCCC(=O)OC
InChIKey: XITALKIEGXWISA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 62200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 394.53, ALogP 2.84, HBA 6, HBD 1, PSA 102.01, QED 0.54
Compound (SMILES): COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1
InChIKey: QPVXGDQEVHBJSA-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [Alexa647]C5a from human recombinant C5a receptor expressed in HEK cells by whole cell binding assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 466.51, ALogP 4.88, HBA 5, HBD 1, PSA 81.01, QED 0.51
Compound (SMILES): COc1ccc(N(C(=O)c2ccccc2)C(C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1
InChIKey: KUUCRERQLRLCSS-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in HEK cells assessed as inhibition of C5a-induced calcium mobilization
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 476.55, ALogP 5.29, HBA 4, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): COc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1
InChIKey: PLWQDUUWXYBUQS-MHWRWJLKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.37, ALogP 2.72, HBA 4, HBD 3, PSA 65.88, QED 0.46
Compound (SMILES): c1ccc(CNc2nc3ccccc3[nH]2)cc1
InChIKey: FXMPPQGQNSTUGE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 223.28, ALogP 3.18, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): Cc1cc(NC2CCCCC2)nc(-n2nc(C)cc2C)n1
InChIKey: USEMRPYUFJNFQN-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Positive modulation of SK3 (unknown origin)
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 285.4, ALogP 3.33, HBA 5, HBD 1, PSA 55.63, QED 0.94
Compound (SMILES): O=c1ncccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RPQZTTQVRYEKCR-WCTZXXKLSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Binding affinity for human cytidine deaminase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 228.2, ALogP -2.15, HBA 7, HBD 3, PSA 104.81, QED 0.53
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZQWBOKJVVYNKTL-AUEPDCJTSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 436.75, ALogP 6.57, HBA 5, HBD 0, PSA 38.89, QED 0.26
Compound (SMILES): O=C1Nc2c(ccc(Cl)c2Cl)/C1=N\O
InChIKey: CVOUSAVHMDXCKG-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2S1
Assay: Positive modulation of SK2 in HEK293 cells in presence of Ca2+ by patch-clamp method
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 231.04, ALogP 2.12, HBA 3, HBD 2, PSA 61.69, QED 0.53
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1
InChIKey: KYWWJENKIMRJBI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 422.78, ALogP 6.7, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2F)cc1
InChIKey: NHSFDMDEDPAKNH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 388.34, ALogP 6.05, HBA 2, HBD 0, PSA 17.82, QED 0.39
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1
InChIKey: DJKJVWJQAVGLHJ-YPMHNXCESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of radiolabeled MIP1alpha from human CCR1 receptor
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 327.43, ALogP 1.71, HBA 6, HBD 2, PSA 76.3, QED 0.82
Compound (SMILES): COc1ccc(OC)c(CC#Cc2c(C)nc(N)nc2N)c1
InChIKey: OEYXETAXVXPYMF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 298.35, ALogP 1.56, HBA 6, HBD 2, PSA 96.28, QED 0.83
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
InChIKey: NNFDQABYXZBKRK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.37, ALogP 1.81, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(OC)c1
InChIKey: VPNXKXUNASBBLU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 342.4, ALogP 1.82, HBA 7, HBD 2, PSA 105.51, QED 0.8
Compound (SMILES): OB(O)c1ccc(-c2ccccc2)cc1
InChIKey: XPEIJWZLPWNNOK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 198.03
Compound (SMILES): CCCCCCCCCc1ccc(B(O)O)cc1
InChIKey: VONVJOGSLHAKOX-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase overexpressed in HUVEC cells using bis-BD-PC and mono-BD-TG as substrate incubated for 10 mins prior to substrate addition by micelle assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 248.17
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIKey: CERLGXAGGNYXLC-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 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1
InChIKey: BAFKRPOFIYPKBQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.06, ALogP 6.67, HBA 4, HBD 0, PSA 44.24, QED 0.49
Compound (SMILES): CC(CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CC(CCOC(=O)N1CCCC1)N(C)C
InChIKey: SZRTUTRKBGEAFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCCCC1)N(C)C
InChIKey: BVDJUTIKRAZUNH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)N1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: RYUJPNRVALJASD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 200.28, ALogP 1.17, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CC(CCOC(=O)N1CC(C)(C)C1)N(C)C.O=C(O)C(=O)O
InChIKey: VYGPQSZOFDXLES-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 228.34, ALogP 1.8, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)N1CC(F)(F)C1)N(C)C.O=C(O)C(=O)O
InChIKey: SXIJPPSVASDXRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 236.26, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
InChIKey: YZMCKZRAOLZXAZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): CC1CN(C(=O)OCC[C@@H](C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-HNCPQSOCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC1CN(C(=O)OCC[C@H](C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1C)N(C)C.O=C(O)C(=O)O
InChIKey: SWYNOQSVVQETGB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1(C)C)N(C)C.O=C(O)C(=O)O
InChIKey: YGSJAPNNSVIAOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)n1cccc1)N(C)C.O=C(O)C(=O)O
InChIKey: QAQXYJBFWBNCFF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 210.28, ALogP 1.81, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): CC(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: CIYNASXURUGRSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 159.23, ALogP 0.89, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)C(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: HXQRNEONVYUYDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 187.28, ALogP 1.53, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): Cc1cccc(C(=O)O)c1O
InChIKey: WHSXTWFYRGOBGO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 152.15, ALogP 1.4, HBA 2, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): COc1cc(Nc2nccc(-c3nc(CO)cs3)n2)cc(C(F)(F)F)c1
InChIKey: XOXJNDPEHAKNBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 382.37, ALogP 3.86, HBA 7, HBD 2, PSA 80.16, QED 0.7
Compound (SMILES): OCc1csc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)n1
InChIKey: CXXHIMHTNIDPAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.34, ALogP 3.56, HBA 7, HBD 3, PSA 91.16, QED 0.65
Compound (SMILES): COc1cc(Nc2nccc(-c3ncc(C)s3)n2)cc(C(F)(F)F)c1
InChIKey: ZCPTVEVIYXDFQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 366.37, ALogP 4.68, HBA 6, HBD 1, PSA 59.93, QED 0.73
Compound (SMILES): Cc1cc(Nc2nccc(-c3nc(CO)cs3)n2)cc(C(F)(F)F)c1
InChIKey: IUEXHNTZDWOAIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 366.37, ALogP 4.16, HBA 6, HBD 2, PSA 70.93, QED 0.73
Compound (SMILES): Br.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCN(C)C)cc2)nc1
InChIKey: HGQJZVBLNLRJSO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.57, ALogP 2.68, HBA 8, HBD 1, PSA 105.67, QED 0.41
Compound (SMILES): CNCCC(c1ccccc1)c1c[nH]c2ccccc12
InChIKey: HYXMIUGYZHSSJS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 264.37, ALogP 3.91, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CKUGQYKWEJWUKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at muscarinic M5 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.59, ALogP 5.27, HBA 5, HBD 2, PSA 73.37, QED 0.46
Compound (SMILES): CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)COOC3)nc1
InChIKey: BRMDMXBOOXVKCO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.46, ALogP 2.31, HBA 8, HBD 1, PSA 111.66, QED 0.57
Compound (SMILES): c1ccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)cc1
InChIKey: UZKWACFLBGIUSH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 276.38, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(CN(C)C3CCCCC3)ccc21
InChIKey: HOWZJLASEFUNIW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 459.59, ALogP 4.96, HBA 6, HBD 1, PSA 83.18, QED 0.46
Compound (SMILES): O=c1[nH]c2c(F)cccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: SZMMDBAEOIFVNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at muscarinic M5 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.56, ALogP 2.96, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): O=c1[nH]c2cc(F)ccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: YYFWUVQKYICWEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at muscarinic M5 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.56, ALogP 2.96, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): O=c1[nH]c2ccc(F)cc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: XWZNKQSARMNAJJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at muscarinic M5 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.56, ALogP 2.96, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: FNIWYWIHLOTVQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at muscarinic M5 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.01, ALogP 3.47, HBA 5, HBD 1, PSA 78.41, QED 0.63
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1F
InChIKey: MHSIRMSFRHMBDY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS-21680-induced cAMP production
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 355.37, ALogP 3.05, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): Cc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2c1
InChIKey: DLJKUEGEDDMTMQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1delta transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K10 tracer by NanoBRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 303.34, ALogP 4.51, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): O=c1[nH]c2cc(Br)ccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: ZYKHMDFAAIQNQH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at muscarinic M5 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.47, ALogP 3.58, HBA 5, HBD 1, PSA 78.41, QED 0.57
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4c(F)cccc43)CC2)CC1
InChIKey: GVLDTEKPXVTOGI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at muscarinic M5 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 5.41, HBA 5, HBD 2, PSA 73.37, QED 0.34
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)CC1
InChIKey: ZCFZBUNCKXEBAK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at muscarinic M5 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 5.41, HBA 5, HBD 2, PSA 73.37, QED 0.34
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1
InChIKey: GIWVDIDTRYDGRF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at muscarinic M5 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.04, ALogP 5.93, HBA 5, HBD 2, PSA 73.37, QED 0.39
Compound (SMILES): COc1cc(OC)cc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1
InChIKey: XGFRRYAZOMJDQL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 367.41, ALogP 2.92, HBA 7, HBD 1, PSA 91.16, QED 0.75
Compound (SMILES): CC(=O)Nc1cc(-c2cncc(O)c2)nc(-n2nc(C)cc2C)n1
InChIKey: TWPKWYDANODGCY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS-21680-induced cAMP production
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 324.34, ALogP 2.01, HBA 7, HBD 2, PSA 105.82, QED 0.76
Compound (SMILES): COc1cncc(-c2cc(NC(=O)CN3CCOCC3)nc(-n3nc(C)cc3C)n2)c1
InChIKey: CYCJQENBXNRINR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS-21680-induced cAMP production
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 423.48, ALogP 1.62, HBA 9, HBD 1, PSA 107.29, QED 0.64
Compound (SMILES): N#Cc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2c1
InChIKey: LQQPWBQKAOPXPO-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1epsilon transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K8 tracer by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.32, ALogP 4.07, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): NC(=O)OCCN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: RMXFQZCSLVEMPG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 387.48, ALogP 1.53, HBA 6, HBD 2, PSA 96.59, QED 0.81
Compound (SMILES): Cc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: FODHWOBAQBTTFS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human C-terminal eYFP-tagged FFA1 receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by BRET assay
Measurement: EC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 264.32, ALogP 3.41, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): CCC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)n1
InChIKey: IXMNYLMWWGRTJQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS-21680-induced cAMP production
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 352.4, ALogP 2.7, HBA 7, HBD 1, PSA 94.82, QED 0.76
Compound (SMILES): COC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)n1
InChIKey: OIGKTTFTKCPYQX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS-21680-induced cAMP production
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 354.37, ALogP 2.53, HBA 8, HBD 1, PSA 104.05, QED 0.77
Compound (SMILES): CCOC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)n1
InChIKey: LZPFERLGKNQAQE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS-21680-induced cAMP production
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 368.4, ALogP 2.92, HBA 8, HBD 1, PSA 104.05, QED 0.74
Compound (SMILES): O=C(Nc1nc(NC(=O)c2ccco2)n(-c2ccccc2)n1)c1ccccc1
InChIKey: QUXWYCJKIJREBQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.37, ALogP 3.36, HBA 6, HBD 2, PSA 102.05, QED 0.56
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ncc(N)cn3)s1)n2CCC(N)=O
InChIKey: PGENIWTWTKBDBN-FMIVXFBMSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 566.65, ALogP 3.47, HBA 8, HBD 3, PSA 165.35, QED 0.26
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCOCC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: ONJXHXVTYOPVIN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS-21680-induced cAMP production
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 393.45, ALogP 2.14, HBA 8, HBD 1, PSA 98.06, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N(C)C)n2)nc(-n2nc(C)cc2C)n1
InChIKey: PZIMFNJQILPVJP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS-21680-induced cAMP production
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 351.41, ALogP 2.37, HBA 7, HBD 1, PSA 88.83, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CC1
InChIKey: FIMWAKPEWMTONO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human hepatocytes
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 432.85, ALogP 4.12, HBA 5, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): CC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1cccc2ccccc12
InChIKey: ZAMUQCLCZMDPSF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human hepatocytes
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 377.39, ALogP 5.14, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1ccncc1
InChIKey: WXCYFVSQEDOICZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human hepatocytes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.31, ALogP 3.38, HBA 4, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CCC(c2nnc(-c3ccccc3)o2)CC1
InChIKey: ZSGSJOKPFNUESJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human hepatocytes
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.43, ALogP 4.56, HBA 6, HBD 0, PSA 76.3, QED 0.56
Compound (SMILES): COc1ccccc1-c1c[nH]nc1-c1ccc(OCc2ccccc2F)cc1O
InChIKey: ZMWQCDQOVIPVCU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.41, ALogP 5.18, HBA 4, HBD 2, PSA 67.37, QED 0.48
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC
InChIKey: ICLAYQQKWJGHBV-XJZMHMBSSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at TLR4 in human PBMC cells assessed as induction of MIP-1beta release incubated for 20 hrs by ELISA
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 1446.12
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCN(C)CC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: CQMWNSQCEMHNIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS-21680-induced cAMP production
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.49, ALogP 2.05, HBA 8, HBD 1, PSA 92.07, QED 0.71
Compound (SMILES): COCCN(C)c1cccc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)n1
InChIKey: DYRFUYFXUGUOIA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS-21680-induced cAMP production
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 395.47, ALogP 2.38, HBA 8, HBD 1, PSA 98.06, QED 0.66
Compound (SMILES): NC(N)=NOCC[C@H](N)C(=O)O
InChIKey: FSBIGDSBMBYOPN-VKHMYHEASA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 176.18, ALogP -2.01, HBA 4, HBD 4, PSA 136.95, QED 0.17
Compound (SMILES): O=C(O)/C=C/C(=O)O
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of human PHD3 expressed in H5 insect cells
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 116.07, ALogP -0.29, HBA 2, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): COC1CN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)n2)C1
InChIKey: UHHRYINUVNKFTA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS-21680-induced cAMP production
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 393.45, ALogP 2.13, HBA 8, HBD 1, PSA 98.06, QED 0.71
Compound (SMILES): COC1CCN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)n2)CC1
InChIKey: JENSDTKXNVHSSN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.51, ALogP 2.91, HBA 8, HBD 1, PSA 98.06, QED 0.68
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCC(O)CC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: NOMOVVSYFDZGOW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS-21680-induced cAMP production
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 407.48, ALogP 2.26, HBA 8, HBD 2, PSA 109.06, QED 0.68
Compound (SMILES): COc1cc(CSc2nc3ccc(OC)cc3[nH]2)cc(OC)c1
InChIKey: WXFIODYGMHZQAT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 330.41, ALogP 3.88, HBA 5, HBD 1, PSA 56.37, QED 0.7
Compound (SMILES): COc1ccc2nc(SCc3ccc4ccccc4c3)[nH]c2c1
InChIKey: WSFARKDYYPRFAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 320.42, ALogP 5.02, HBA 3, HBD 1, PSA 37.91, QED 0.54
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@H]1CN
InChIKey: GJJFMKBJSRMPLA-ZFWWWQNUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of 3,4-[ring-2,5,6-3H]dihydroxyphenylethylamine from human cloned DAT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): C=C(F)CN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: MGQRODBGBVCRHA-FZMZJTMJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.38, ALogP 2.3, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): C=CCN(CC=C)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: XCOOHOIRZJLJRQ-WFASDCNBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of 3,4-[ring-2,5,6-3H]dihydroxyphenylethylamine from rat synaptosomal DAT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 276.41, ALogP 2.17, HBA 3, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): C#CCN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: DBDIPFBJGDKNIO-FZMZJTMJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of 3,4-[ring-2,5,6-3H]dihydroxyphenylethylamine from human cloned DAT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.38, ALogP 1.45, HBA 3, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1Cc2ccccc2C1)c1cccs1
InChIKey: ASCGGWXVCATSKL-YOEHRIQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of 3,4-[ring-2,5,6-3H]dihydroxyphenylethylamine from rat synaptosomal DAT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.41, ALogP 2.51, HBA 3, HBD 1, PSA 46.33, QED 0.95