lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: QDKRCZLVZABFFP-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 561.9, ALogP 5.51, HBA 8, HBD 1, PSA 108.72, QED 0.28
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cccc(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: ADQUKNFCICZRTP-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 527.46, ALogP 4.86, HBA 8, HBD 1, PSA 108.72, QED 0.32
Compound (SMILES): CC[C@@H](Oc1cccc(Cn2c(=O)n(-c3noc4cc(OC)ccc34)c3ccc(C(F)(F)F)cc32)c1)C(=O)O
InChIKey: GPSIAMKGPQDROJ-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 541.48, ALogP 5.25, HBA 8, HBD 1, PSA 108.72, QED 0.29
Compound (SMILES): O=C(CCCC(F)(F)F)N1CCC(c2nc(-c3nccs3)no2)CC1
InChIKey: WIFDOUQOJULUSV-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of EthR binding to ethA promoter in 106-bp biotinylated DNA preincubated for 5 mins measured for 3 mins by surface plasmon resonance assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 374.39, ALogP 3.63, HBA 6, HBD 0, PSA 72.12, QED 0.8
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CCN(Cc1ccccc1)C2=S
InChIKey: ABPAJGQYMSRKLV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 350.44, ALogP 3.46, HBA 3, HBD 1, PSA 45.47, QED 0.73
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CCN(Cc1ccccc1)C2=S
InChIKey: ARBQPBSKSGGLOH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 368.43, ALogP 3.6, HBA 3, HBD 1, PSA 45.47, QED 0.72
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CCN(Cc1ccc(C(F)(F)F)cc1)C2=S
InChIKey: WSKLGMKCEUCXCV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.43, ALogP 4.62, HBA 3, HBD 1, PSA 45.47, QED 0.48
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CCN(Cc1ccc(Br)cc1F)C2=S
InChIKey: CSWPBKIRCDOXDZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 465.32, ALogP 4.5, HBA 3, HBD 1, PSA 45.47, QED 0.58
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CCN(Cc1ccc(C(F)(F)F)cc1)C2=S
InChIKey: ZHCFANIYRYFINK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 418.44, ALogP 4.48, HBA 3, HBD 1, PSA 45.47, QED 0.64
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CCN(Cc1ccc(Br)cc1)C2=S
InChIKey: NCOJBOIGJDFUFH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 429.34, ALogP 4.22, HBA 3, HBD 1, PSA 45.47, QED 0.63
Compound (SMILES): O=C(O)Cn1c2c(c3cc(Br)ccc31)CCN(Cc1ccccc1)C2=S
InChIKey: VCIKOFNZHVBBEO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 429.34, ALogP 4.22, HBA 3, HBD 1, PSA 45.47, QED 0.63
Compound (SMILES): O=C(O)Cn1c2c(c3ccc(Cl)cc31)CCN(Cc1ccccc1)C2=S
InChIKey: HGDKZQHNFQCWQC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 384.89, ALogP 4.11, HBA 3, HBD 1, PSA 45.47, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1ccc2c(c1)OCO2
InChIKey: NRLCGJYDEHENOF-ZZXKWVIFSA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: P15273
Assay: Inhibition of Yersinia enterocolitica recombinant YopH using pNPP as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 420.77, ALogP 6.24, HBA 4, HBD 0, PSA 48.67, QED 0.37
Compound (SMILES): O=C(O)c1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1
InChIKey: OCHBFKMZYRIYDH-KPKJPENVSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 302.33, ALogP 4.43, HBA 2, HBD 1, PSA 54.37, QED 0.57
Compound (SMILES): COc1cc(N2CCN(C)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1cc(ccc1N(C)S(C)(=O)=O)/C=C\2
InChIKey: YUQYFLQGUXUMBN-ALCCZGGFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human ALCL SUP-M2 cells after 2 to 3 hrs by sandwich ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 556.09, ALogP 4.26, HBA 9, HBD 2, PSA 102.93, QED 0.38
Compound (SMILES): COc1cccc(Nc2ccnc(Nc3cccc(OC)c3)n2)c1
InChIKey: NPZJPJKMIHGWNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant expressed using baculovirus expression system by ELISA
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 322.37, ALogP 3.98, HBA 6, HBD 2, PSA 68.3, QED 0.72
Compound (SMILES): COc1ccccc1Nc1ccnc(Nc2ccccc2OC)n1
InChIKey: RPHIAMNJFYVZHV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant expressed using baculovirus expression system by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 3.98, HBA 6, HBD 2, PSA 68.3, QED 0.72
Compound (SMILES): OC(CN1[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2)c1ccccc1
InChIKey: VUFNUKBMMACISY-YIQUMBJJSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.6, ALogP 5.62, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1cccc(C(O)CN2[C@@H]3CC[C@H]2C[C@@H](OC2c4ccccc4CCc4ccccc42)C3)c1
InChIKey: YBHBANDUUNYIEK-WBFMPTLQSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 455.6, ALogP 5.33, HBA 4, HBD 2, PSA 52.93, QED 0.55
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1ccccc1
InChIKey: AZHSHGVBEAPALY-ITGUQSILSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 1004.62 nM (pChEMBL 6)
Descriptors: MW 231.29, ALogP 2.13, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2)c1ccccc1
InChIKey: AZHSHGVBEAPALY-CLLJXQQHSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 231.29, ALogP 2.13, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2
InChIKey: XQJMXPAEFMWDOZ-WDNDVIMCSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2
InChIKey: XQJMXPAEFMWDOZ-BTTYYORXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CCc1ccccc1)c1ccccc1
InChIKey: ZVQCTZVWEBSXKK-AERCQKQUSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 335.45, ALogP 4.08, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2CCc1ccccc1)c1ccccc1
InChIKey: ZVQCTZVWEBSXKK-WKCHPHFGSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 335.45, ALogP 4.08, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): C[N+]1(CCc2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2
InChIKey: SKNRIMBFFBIGKY-SZJSPXDBSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 350.48, ALogP 4.23, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1ccccc1)c1ccccc1
InChIKey: CAELFFAMXVUOKR-LUQWZTMUSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.45, ALogP 3.57, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2C[C@@H](O)c1ccccc1)c1ccccc1
InChIKey: CAELFFAMXVUOKR-IVAOSVALSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.45, ALogP 3.57, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2C[C@H](O)c1ccccc1)c1ccccc1
InChIKey: CAELFFAMXVUOKR-BQJUDKOJSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 351.45, ALogP 3.57, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): C[N+]1(CC(O)c2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2
InChIKey: UOBMQJGLFUHOEX-ZPIFYHBTSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.48, ALogP 3.72, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): C[N+]1(C[C@H](O)c2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2
InChIKey: UOBMQJGLFUHOEX-JBYSATMRSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.48, ALogP 3.72, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1cccc(O)c1)c1ccccc1
InChIKey: HNKCQIBPNBWSJP-QHGOKARQSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 367.45, ALogP 3.28, HBA 5, HBD 2, PSA 70, QED 0.79
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1cc(O)cc(O)c1)c1ccccc1
InChIKey: NVMXPYIQUOIQFV-DXEPCULOSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.44, ALogP 2.98, HBA 6, HBD 3, PSA 90.23, QED 0.69
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C/C=C(\I)C(F)(F)F
InChIKey: XOBBOJHELMBHFC-JVEPLPTMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human cloned SERT receptor expressed in HEK293 cells
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 493.31, ALogP 4.99, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C/C(I)=C/C(F)(F)F
InChIKey: RYXJNKOIIVLWKR-ANDHVUINSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human cloned SERT receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 493.31, ALogP 4.99, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1ccccc12
InChIKey: HHIJGCJEWLWXBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 251.24, ALogP 3.13, HBA 3, HBD 2, PSA 66.23, QED 0.47
Compound (SMILES): COc1cccc2[nH]c3c(=O)oc4ccc(O)cc4c3c12
InChIKey: JAODCGWWLWBPAI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate and [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 281.27, ALogP 3.14, HBA 4, HBD 2, PSA 75.46, QED 0.53
Compound (SMILES): Cc1cccc2[nH]c3c(=O)oc4ccc(O)cc4c3c12
InChIKey: IWXKMJWVNVLANS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate and [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 265.27, ALogP 3.44, HBA 3, HBD 2, PSA 66.23, QED 0.48
Compound (SMILES): CCCOc1cccc2[nH]c3c(=O)oc4ccc(O)cc4c3c12
InChIKey: QMLNSBYTRQJUGQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate and [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 309.32, ALogP 3.92, HBA 4, HBD 2, PSA 75.46, QED 0.56
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1cccc(C(F)(F)F)c12
InChIKey: AIDSJCIQTLHYSQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate and [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 319.24, ALogP 4.15, HBA 3, HBD 2, PSA 66.23, QED 0.48
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1cccc(-c3ccc(O)cc3)c12
InChIKey: JRCLXUSRVOEJOB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate and [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 343.34, ALogP 4.51, HBA 4, HBD 3, PSA 86.46, QED 0.39
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1ccc(O)cc12
InChIKey: XIFOACAKNZNAPH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate and [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 267.24, ALogP 2.84, HBA 4, HBD 3, PSA 86.46, QED 0.43
Compound (SMILES): O=c1oc2cc(O)c(O)cc2c2c1[nH]c1ccc(O)cc12
InChIKey: QTUJPRKMJLGOIM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate and [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 283.24, ALogP 2.54, HBA 5, HBD 4, PSA 106.69, QED 0.29
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1ccc(F)cc12
InChIKey: GIYXHNYUWKLSPE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate and [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 269.23, ALogP 3.27, HBA 3, HBD 2, PSA 66.23, QED 0.48
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1ccc(C(F)(F)F)cc12
InChIKey: NQOUYYYDCNUVQE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate and [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 319.24, ALogP 4.15, HBA 3, HBD 2, PSA 66.23, QED 0.48
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1cc(O)ccc12
InChIKey: CBYOWGCLIGMATE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate and [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 267.24, ALogP 2.84, HBA 4, HBD 3, PSA 86.46, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)[nH]c1c(=O)oc3ccc(O)cc3c12
InChIKey: JQRITCPIFGESHJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate and [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 265.27, ALogP 3.44, HBA 3, HBD 2, PSA 66.23, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc3c(c2)[nH]c2c(=O)oc4ccc(O)cc4c23)cc1
InChIKey: JLKODQSRKZDLLW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate and [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.37, ALogP 4.81, HBA 4, HBD 2, PSA 75.46, QED 0.44
Compound (SMILES): O=c1oc2ccc(O)cc2c2c1[nH]c1cc3c(cc12)OCO3
InChIKey: GQTQLFDWUMBMEM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using myelin basic protein as substrate and [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 295.25, ALogP 2.86, HBA 5, HBD 2, PSA 84.69, QED 0.49
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccccc3OC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NKVLENIRXUJTOR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT2 receptor after 180 mins by gamma counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 547.66, ALogP 6.65, HBA 5, HBD 2, PSA 93.45, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3cccc(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: PKDGXLSODONGNA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT2 receptor after 180 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.66, ALogP 6.65, HBA 5, HBD 2, PSA 93.45, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: LMZZNBSYLVXJQQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT2 receptor after 180 mins by gamma counting
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 547.66, ALogP 6.65, HBA 5, HBD 2, PSA 93.45, QED 0.2
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccccc4[C@@]4(C)OC(=O)NC4=O)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: MNOITKPTQNWKLG-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 552.47, ALogP 4.49, HBA 9, HBD 1, PSA 117.59, QED 0.34
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc([C@@]5(C)OC(=O)NC5=O)cc4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: WSDLUQFJJVIHGN-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 552.47, ALogP 4.49, HBA 9, HBD 1, PSA 117.59, QED 0.34
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: FOJNEKOFXMOJEI-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 552.47, ALogP 4.49, HBA 9, HBD 1, PSA 117.59, QED 0.34
Compound (SMILES): COc1ccc2c(-n3c(=O)n(-c4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: YZKDCIIAMQOXRM-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.44, ALogP 4.43, HBA 9, HBD 1, PSA 117.59, QED 0.36
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc([C@@]5(C)OC(=O)NC5=O)ccc4Cl)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: FEORCGDJSCLLMT-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 586.91, ALogP 5.14, HBA 9, HBD 1, PSA 117.59, QED 0.3
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccccc43)noc2c1
InChIKey: TVJLRPRXHKJIFM-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay
Measurement: EC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 493.9, ALogP 4.5, HBA 8, HBD 1, PSA 108.72, QED 0.36
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4ccccc43)noc2c1
InChIKey: FOYKYLQAKICGEN-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 484.47, ALogP 3.47, HBA 9, HBD 1, PSA 117.59, QED 0.41
Compound (SMILES): C[C@]1(c2cccc(Cn3c(=O)n(-c4noc5cc(Cl)ccc45)c4ccccc43)c2)OC(=O)NC1=O
InChIKey: GYOWFRRPKLKMDS-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 488.89, ALogP 4.12, HBA 8, HBD 1, PSA 108.36, QED 0.41
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4ccccc43)noc2c1
InChIKey: MHWFCZPGHYGQMR-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay
Measurement: EC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 493.9, ALogP 4.5, HBA 8, HBD 1, PSA 108.72, QED 0.36
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc([C@@]5(C)OC(=O)NC5=O)ccc4Cl)c4ccccc43)noc2c1
InChIKey: VCGPMOWAJJLSHO-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with Gal4 by transactivation assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 518.91, ALogP 4.13, HBA 9, HBD 1, PSA 117.59, QED 0.37
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1OC
InChIKey: LRTOGYJDCDDAJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 2.5 hrs by flash plate assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 396.83, ALogP 4.05, HBA 6, HBD 2, PSA 85.37, QED 0.69
Compound (SMILES): C[C@@H](NCc1ccccc1-c1ccc(CCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1)c1ccccc1
InChIKey: NUHRBFJHZFLLAI-JOCHJYFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig trachea assessed as reduction in methacholine-induced contraction
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 523.7, ALogP 6.19, HBA 5, HBD 4, PSA 77.15, QED 0.16
Compound (SMILES): O=c1[nH]c2c(O)ccc(CCNCCc3cccc(-c4cccc(CNCc5ccccc5)c4)c3)c2s1
InChIKey: UGGHXKYYWLVRAE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig trachea assessed as reduction in methacholine-induced contraction
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 509.68, ALogP 5.63, HBA 5, HBD 4, PSA 77.15, QED 0.17
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CN4CCC(c5ccccc5)CC4)c3)c2s1
InChIKey: QLAUZPPGGRVYJJ-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 503.67, ALogP 4.54, HBA 6, HBD 4, PSA 88.59, QED 0.25
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(-c4cccc(CN5Cc6ccccc6C5)c4)cc3)c2s1
InChIKey: XYMOHROKZRXUHD-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 537.69, ALogP 5.34, HBA 6, HBD 4, PSA 88.59, QED 0.19
Compound (SMILES): C[C@@H](NCc1ccccc1-c1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)c1ccccc1
InChIKey: XNZJTBRCBWPOTP-PBBNMVCDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 539.7, ALogP 5.68, HBA 6, HBD 5, PSA 97.38, QED 0.14
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(-c4cccc(CNCc5ccccc5)c4)c3)c2s1
InChIKey: HXHAEKRMZXMRER-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 525.67, ALogP 5.12, HBA 6, HBD 5, PSA 97.38, QED 0.15
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1
InChIKey: MCZWBSFGGNTCLH-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 532.49, ALogP 4.8, HBA 6, HBD 5, PSA 97.38, QED 0.18
Compound (SMILES): O=C1CC/C=C\COc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)N1
InChIKey: XDZQOHWIPBUZJT-IWQZZHSRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 372.43, ALogP 4.55, HBA 5, HBD 2, PSA 76.14, QED 0.57
Compound (SMILES): CN1C/C=C/CC(=O)Nc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: FWMQFPCUIRCJLI-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 4.22, HBA 5, HBD 2, PSA 70.15, QED 0.57
Compound (SMILES): CN1C/C=C/CNC(=O)c2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: ZMLBTAKSSGMMME-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 3.62, HBA 5, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): C1=C/CNc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1
InChIKey: USIDNFXDNPBRBR-OWOJBTEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 344.42, ALogP 4.64, HBA 5, HBD 2, PSA 59.07, QED 0.58
Compound (SMILES): C1=C/CNCc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1
InChIKey: JEMMIJOETMAKME-OWOJBTEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 358.45, ALogP 4.32, HBA 5, HBD 2, PSA 59.07, QED 0.59
Compound (SMILES): CC(CO)N1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: VIZWILALFKXCDP-SBNLOKMTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in human LNAR cells assessed as inhibition of R1881-induced luciferase activity by spectrophotometry
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 356.34, ALogP 2.57, HBA 4, HBD 1, PSA 73.56, QED 0.9
Compound (SMILES): CC(O)CN1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: BMQFBZNTMAQKHA-SBNLOKMTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in human LNAR cells assessed as inhibition of R1881-induced luciferase activity by spectrophotometry
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 356.34, ALogP 2.57, HBA 4, HBD 1, PSA 73.56, QED 0.9
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: MVZGYPSXNDCANY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 (unknown origin) expressed in Bac-to-Bac baculovirus expression system using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.89, ALogP 5.87, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1cc(O)cc(O)c1)c1ccccc1
InChIKey: NVMXPYIQUOIQFV-XGFUSURGSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.44, ALogP 2.98, HBA 6, HBD 3, PSA 90.23, QED 0.69
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CCc1cccc(O)c1)c1ccccc1
InChIKey: NNGQTBXHBXQGOX-KXTWHKPSSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.45, ALogP 3.79, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(-c4ccccc4)cc32)N1
InChIKey: DYVWXTNYDWBPMQ-RAXLEYEMSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human Chk2 using STK1 as substrate after 10 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 321.34, ALogP 0.97, HBA 4, HBD 4, PSA 112.37, QED 0.59
Compound (SMILES): COc1ccc(-c2cc3c([nH]2)C(=O)NCC/C3=C2/NC(N)=NC2=O)cc1
InChIKey: ZUTGBHKZCBYQAK-KAMYIIQDSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human Chk2 using STK1 as substrate after 10 mins by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 351.37, ALogP 0.98, HBA 5, HBD 4, PSA 121.6, QED 0.6
Compound (SMILES): COc1ccc(-c2cc3c([nH]2)C(=O)NCC/C3=C2/NC(N)=NC2=O)cc1OC
InChIKey: FWOPNZXELLFNIM-GDNBJRDFSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human Chk2 using STK1 as substrate after 10 mins by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 381.39, ALogP 0.99, HBA 6, HBD 4, PSA 130.83, QED 0.59
Compound (SMILES): O=C1N=C(NCc2ccccc2)N/C1=C1/CCNC(=O)c2[nH]c(-c3ccccc3)cc21
InChIKey: GXWAXAUREDULKW-JZJYNLBNSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human Chk2 using STK1 as substrate after 10 mins by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 411.47, ALogP 2.8, HBA 4, HBD 4, PSA 98.38, QED 0.5
Compound (SMILES): COc1ccc(CNC2=NC(=O)/C(=C3\CCNC(=O)c4[nH]c(-c5ccccc5)cc43)N2)cc1
InChIKey: PRWHEVDDTCYVMS-UZYVYHOESA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human Chk2 using STK1 as substrate after 10 mins by HTRF assay
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 441.49, ALogP 2.81, HBA 5, HBD 4, PSA 107.61, QED 0.47
Compound (SMILES): O=C1N=C(NC2CCCCC2)N/C1=C1/CCNC(=O)c2[nH]c(-c3ccccc3)cc21
InChIKey: JSAVPOVYNKFTII-MNDPQUGUSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human Chk2 using STK1 as substrate after 10 mins by HTRF assay
Measurement: IC50 = 1526 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.49, ALogP 2.93, HBA 4, HBD 4, PSA 98.38, QED 0.58
Compound (SMILES): C[C@H]1Cc2c([nH]c3ccccc23)Cc2ccccc2CCN1C
InChIKey: WQPRXYGVHKQNOH-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in human HEK293 cells
Measurement: Ki = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)Cc2ccccc2CCN1C
InChIKey: WQPRXYGVHKQNOH-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in human HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1C(=O)O
InChIKey: NUVPQYAINAPNNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in human HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 3.24, HBA 2, HBD 2, PSA 56.33, QED 0.72
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccccc3c2C[C@@H]1CO
InChIKey: YGTOBHZRTULFTF-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in human HEK293 cells
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 320.44, ALogP 3.15, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccccc3c2C[C@H]1CO
InChIKey: YGTOBHZRTULFTF-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in human HEK293 cells
Measurement: Ki = 2923 nM (pChEMBL 5.53000020980835)
Descriptors: MW 320.44, ALogP 3.15, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=N)N
InChIKey: FZOZRYUHOMFSGD-VZNYXHRGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 743.87, ALogP -0.73, HBA 8, HBD 11, PSA 280.74, QED 0.06
Compound (SMILES): Cl.O=S(=O)(c1ccc2c(c1)O[C@H]1CNCC[C@@H]21)c1ccccc1F
InChIKey: SMMZIHXPNWERBO-LINSIKMZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from rat recombinant 5HT6 receptor
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 333.38, ALogP 2.5, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Cl.O=S(=O)(c1ccc2c(c1)O[C@H]1CNCC[C@@H]21)c1ccccc1Cl
InChIKey: LAQBVMJBEKSFBC-LINSIKMZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from rat recombinant 5HT6 receptor
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 349.84, ALogP 3.01, HBA 4, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): Cl.O=S(=O)(c1ccc2c(c1)O[C@H]1CNCC[C@@H]21)c1ccccc1-c1ccccc1
InChIKey: HWQBSWZAQAPPQK-DTRWSJPISA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from rat recombinant 5HT6 receptor
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 391.49, ALogP 4.02, HBA 4, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): Cl.O=S(=O)(c1cccc(F)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: KJCZEQDDQOXQPA-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 333.38, ALogP 2.5, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Cl.O=S(=O)(c1cccc(Cl)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: NHRITWPBQSIUEP-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from rat recombinant 5HT6 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 349.84, ALogP 3.01, HBA 4, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): Cc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: PCKCWVQYQDDZMQ-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from rat recombinant 5HT6 receptor
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 329.42, ALogP 2.67, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Cl.O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: UQZMZUNENUBZET-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in human astrocytoma cells assessed as inhibition of cAMP production
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 383.39, ALogP 3.38, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: MFFJPGMEGQZLQR-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in human astrocytoma cells assessed as inhibition of cAMP production
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 345.42, ALogP 2.37, HBA 5, HBD 1, PSA 64.63, QED 0.93
Compound (SMILES): CC(C)Oc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: AMVHLZHQGUPEPO-MKSBGGEFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 373.47, ALogP 3.14, HBA 5, HBD 1, PSA 64.63, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)cc1.Cl
InChIKey: KRFDMBMEMGPOQW-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from rat recombinant 5HT6 receptor
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 329.42, ALogP 2.67, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Cl.O=S(=O)(c1cc(F)cc(F)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: YNQPROHMYGZTJZ-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 351.37, ALogP 2.64, HBA 4, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): COc1ccc(C(=O)NC[C@@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-WAUBUAMCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NC[C@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-RTZWDOBSSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3cc(F)cc(F)c3)cc21
InChIKey: JJCBUVHDWHZUID-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(CC(=O)O)Cc3cc(F)cc(F)c3)ccc21
InChIKey: SYRXHQFSPNRAIY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29