lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: NSSSSHDNQFPODZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 315.42, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(NC(=O)c2ccccc2)s1
InChIKey: PGJTVOPRVYITGY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 317.32, ALogP 2.23, HBA 5, HBD 2, PSA 100.54, QED 0.48
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21
InChIKey: ABRIRNSRFVVIJK-ACDIJKPMSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 559.73, ALogP 1.25, HBA 8, HBD 2, PSA 115.19, QED 0.5
Compound (SMILES): O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(O)nc1
InChIKey: OUGADNFPBOBTNF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 368.38, ALogP 4.02, HBA 3, HBD 2, PSA 62.22, QED 0.69
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1cnccn1
InChIKey: AYEYSXMZCARQKR-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 293.41, ALogP 3.54, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): COc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: IECSQLKWZBEUGA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(O)nc2)c2ccc(F)cc2)cc1
InChIKey: MZFCKIHKZFJAOJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.49, ALogP 3.28, HBA 5, HBD 2, PSA 96.36, QED 0.6
Compound (SMILES): C[C@@H](c1ccccn1)c1c(CCN(C)C)oc2ccccc12
InChIKey: HILDNLJIJXAVHA-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells by liquid scintillation counting
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 294.4, ALogP 4.08, HBA 3, HBD 0, PSA 29.27, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1
InChIKey: OXJGQTIVCHEXQS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 436.51, ALogP 4.05, HBA 4, HBD 1, PSA 87.03, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1
InChIKey: OXJGQTIVCHEXQS-QHCPKHFHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 436.51, ALogP 4.05, HBA 4, HBD 1, PSA 87.03, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: YHEWTLLIVPRLRS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 378.52, ALogP 4.21, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCO)cc2ccccc21
InChIKey: XGECCXLAUKRJFF-WKCHPHFGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 425.57, ALogP 3.47, HBA 5, HBD 2, PSA 74.57, QED 0.64
Compound (SMILES): O=C1/C(=N\O)c2c(-c3cccc(F)c3)cccc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: GCWWAAFCFSUIPT-QLYXXIJNSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by spectrophotometric coupled enzyme assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 422.39, ALogP 4.22, HBA 5, HBD 1, PSA 71.36, QED 0.51
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: FSQFFCPJTDFOAN-CDHBEYIESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 343.42, ALogP 1.32, HBA 5, HBD 3, PSA 73.16, QED 0.76
Compound (SMILES): COc1ccc(C(Sc2nc3ccccc3s2)c2cccnc2)cc1
InChIKey: BWXCRJRBGSICNQ-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of hemozoin formation after 48 hrs in multi drug-resistant Plasmodium yoelii
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.5, ALogP 5.58, HBA 5, HBD 0, PSA 35.01, QED 0.43
Compound (SMILES): Nc1cccc2c(N)cccc12
InChIKey: KQSABULTKYLFEV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 158.2, ALogP 2, HBA 2, HBD 2, PSA 52.04, QED 0.58
Compound (SMILES): CC(Cc1ccc(O)cc1)c1ccc(O)cn1
InChIKey: BALUHDAPLHUOSN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human ERbeta expressed in HEC1 cells co-transfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 229.28, ALogP 2.84, HBA 3, HBD 2, PSA 53.35, QED 0.85
Compound (SMILES): CC(Cc1ccc(O)cn1)c1ccc(O)cc1
InChIKey: GSIJQGLPYGIKTC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human ERbeta expressed in HEC1 cells co-transfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 229.28, ALogP 2.84, HBA 3, HBD 2, PSA 53.35, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)C2CCOC2)cn1
InChIKey: BHISFTTUXYIFHJ-HHHQVPQRSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 in fluorescence microplate assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 517.63, ALogP 2.22, HBA 6, HBD 4, PSA 120.78, QED 0.31
Compound (SMILES): CN1CCN(S(C)(=O)=O)CC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: ZUEYJJHLMMKJSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.52, ALogP -0.02, HBA 8, HBD 2, PSA 124.84, QED 0.63
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(C)c(OCCCOC)c1)C(C)C
InChIKey: LRTCMCOMQSPFJT-PUHATCMVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 479.66, ALogP 2.89, HBA 6, HBD 3, PSA 114.12, QED 0.31
Compound (SMILES): O=S1(=O)CCCCCNc2nc(cc(C(F)(F)F)n2)-c2ccc1cc2
InChIKey: MHZTYRQVELFTGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.38, ALogP 3.53, HBA 5, HBD 1, PSA 71.95, QED 0.77
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O
InChIKey: SPSCEYHKPUTWNP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 402.56, ALogP 5.89, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2cc(-c3cccc(C(=O)O)c3)sc2c1
InChIKey: WPHVYHBQJIXGIJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 538.45, ALogP 8.93, HBA 5, HBD 1, PSA 72.56, QED 0.22
Compound (SMILES): Fc1ncccc1C1CCc2[nH]nc(-c3nnn[nH]3)c2C1
InChIKey: HDCSGWZHHBWATF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CKO-K1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 285.29, ALogP 1.4, HBA 5, HBD 2, PSA 96.03, QED 0.69
Compound (SMILES): CN1CCN(C(=O)NC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)C(c2ccccc2)C1
InChIKey: HLFQPMNDRXUKAD-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 by patch-clamp assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 525.62, ALogP 5.16, HBA 4, HBD 1, PSA 43.75, QED 0.5
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: FBLXDQZBLSCZPR-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 by patch-clamp assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 496.54, ALogP 4.84, HBA 4, HBD 3, PSA 77.98, QED 0.36
Compound (SMILES): Cc1cccc(OCCCOc2ccc(SCC(=O)O)cc2)c1C
InChIKey: JEALQGSCFFCFEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 346.45, ALogP 4.33, HBA 4, HBD 1, PSA 55.76, QED 0.54
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2[nH]c(-c3cccc(C(=O)O)c3)cc2c1
InChIKey: KZKVTMNXRGQDDO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 521.4, ALogP 8.2, HBA 4, HBD 2, PSA 88.35, QED 0.23
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: ZXPNLQXUDUOQOU-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 581.67, ALogP 2.39, HBA 8, HBD 3, PSA 150.4, QED 0.36
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: MMJRIJVMZMXHPL-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 by patch-clamp assay
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 540.63, ALogP 5.24, HBA 4, HBD 2, PSA 60.74, QED 0.45
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCCC1CCO
InChIKey: FIUQBVQVQVVBHN-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 by patch-clamp assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 478.56, ALogP 4.41, HBA 4, HBD 2, PSA 60.74, QED 0.65
Compound (SMILES): COc1ccc(C2=NOC(c3noc(C(F)(F)F)n3)C2)cc1F
InChIKey: MHCZVPRNEFEVAW-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of human recombinant MIF
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 331.23, ALogP 3.1, HBA 6, HBD 0, PSA 69.74, QED 0.81
Compound (SMILES): COc1ccc(C2=NOC(c3noc(CCC(=O)NC4CCCCC4)n3)C2)cc1F
InChIKey: ZZAGRYXNNMXCKX-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of human recombinant MIF
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 416.45, ALogP 3.46, HBA 7, HBD 1, PSA 98.84, QED 0.74
Compound (SMILES): CCCNc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)c1
InChIKey: QIBTUTJUGMWHDQ-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 525.61, ALogP 2.83, HBA 7, HBD 3, PSA 141.17, QED 0.41
Compound (SMILES): CC(C)N1C[C@@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)CC1=O
InChIKey: IWKDSKQEBMNILM-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 402.33, ALogP 4.88, HBA 3, HBD 0, PSA 47.34, QED 0.72
Compound (SMILES): O=C(NC[C@H]1CCCC[C@H]1O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: GKKXKERIMABTMR-AUSIDOKSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 478.56, ALogP 4.31, HBA 4, HBD 3, PSA 69.53, QED 0.58
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CCc1nc2cc(-c3cccc(C(=O)O)c3)ccc2o1
InChIKey: BGPRZEDIQYHRBT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 521.4, ALogP 8.06, HBA 5, HBD 1, PSA 89.36, QED 0.23
Compound (SMILES): Oc1ccc(C2=NOC(c3noc(-c4cccc(O)c4O)n3)C2)cc1F
InChIKey: HGAIFEYVWWLSNQ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of human recombinant MIF
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.3, ALogP 2.86, HBA 8, HBD 3, PSA 121.2, QED 0.62
Compound (SMILES): O=C1CCCN1Cc1ccc2c(c1)[nH]c(=O)c1cccn12
InChIKey: JCFJQIHDZHHMQT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.31, ALogP 1.9, HBA 3, HBD 1, PSA 57.58, QED 0.78
Compound (SMILES): CC(C)OC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCO)cc(-c3ccccc3)n2)CC1
InChIKey: RWNRDBRSMZYOAI-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 542.59, ALogP 1.77, HBA 8, HBD 3, PSA 158.6, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Oc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: HCRPRSDKVMDMBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 > 4640 nM (pChEMBL 5.333000183105469)
Descriptors: MW 420.47, ALogP 5.15, HBA 5, HBD 0, PSA 69.15, QED 0.45
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(Cn1cccn1)c1ccccc1
InChIKey: TZAVEMGJPFYKKA-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 by patch-clamp assay
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 536.6, ALogP 5.4, HBA 5, HBD 2, PSA 67.12, QED 0.32
Compound (SMILES): Cc1cc(C)n(CC(NC(=O)NC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)c2ccccc2)n1
InChIKey: LCXRMOKMNODMLL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 after 45 mins
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 564.66, ALogP 6.01, HBA 5, HBD 2, PSA 67.12, QED 0.28
Compound (SMILES): CN(c1ccccc1)c1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)n1
InChIKey: JVTATFGCZBSYAY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 433.51, ALogP 5.12, HBA 5, HBD 0, PSA 63.16, QED 0.44
Compound (SMILES): O=C(c1ccc2c(c1)[nH]c(=O)c1cccn12)N1CCCC1
InChIKey: QPNABAMQTYQTKY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 281.31, ALogP 2.02, HBA 3, HBD 1, PSA 57.58, QED 0.74
Compound (SMILES): NC(=O)c1sc(-c2cnc3ccccn23)cc1OCc1ccccc1C(F)(F)F
InChIKey: PXZAVZVJLWBDCB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1-mediated mitosis in human HeLaS3 cells after 18 hrs
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.41, ALogP 4.76, HBA 5, HBD 1, PSA 69.62, QED 0.51
Compound (SMILES): N#Cc1c(NS(=O)(=O)c2ccccc2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: WCUGRBUGWLSTAF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 439.5, ALogP 4.31, HBA 6, HBD 1, PSA 100.67, QED 0.44
Compound (SMILES): N#Cc1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: HGBUFXNTABFIPJ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 343.35, ALogP 2.82, HBA 7, HBD 1, PSA 98.98, QED 0.6
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N[C@H](CO)c1ccccc1
InChIKey: SABBBCPABFDZNM-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 after 45 mins
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 486.54, ALogP 4.49, HBA 4, HBD 3, PSA 69.53, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(C(=O)NC(=N)NCc2cccc3ccccc23)CC1
InChIKey: JRLJFLWPLMJTPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5HT2A receptor in rat cortex
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 417.51, ALogP 3.4, HBA 4, HBD 3, PSA 80.69, QED 0.45
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCNC(=N)N2CCC(c3ccccc3)CC2)c1
InChIKey: GICQKQBMZRXJLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5HT2A receptor in rat cortex
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.55, ALogP 2.68, HBA 3, HBD 3, PSA 85.29, QED 0.4
Compound (SMILES): NC(=O)c1sc(-c2cnc3ccccn23)cc1OCc1ccccc1Cl
InChIKey: CXKUHYCMRFFSSE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1-mediated mitosis in human HeLaS3 cells after 18 hrs
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 383.86, ALogP 4.39, HBA 5, HBD 1, PSA 69.62, QED 0.56
Compound (SMILES): CN1CC[C@H](N(Cc2c(Cl)cccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: MHWIIBMSJMQNBN-HNNXBMFYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR expressed in african green monkey CV-1 cells by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.73, ALogP 5.23, HBA 3, HBD 0, PSA 30.27, QED 0.71
Compound (SMILES): Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1
InChIKey: ZBTYEEFUASVDCN-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR expressed in african green monkey CV-1 cells by luciferase reporter assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.87, ALogP 4.23, HBA 3, HBD 0, PSA 30.27, QED 0.83
Compound (SMILES): C=CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCC)cc(-c3ccccc3)n2)CC1
InChIKey: PZXINSAKKCOUDA-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 552.63, ALogP 3.36, HBA 7, HBD 2, PSA 138.37, QED 0.29
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCC)cc(-c3ccccc3)n2)CC1
InChIKey: LFDJDFNZYCIRBN-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 568.67, ALogP 3.97, HBA 7, HBD 2, PSA 138.37, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ncc2c(n1)CC(c1ccco1)CC2=O
InChIKey: MRINKEFPUDHNGE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 417.25, ALogP 4.93, HBA 5, HBD 2, PSA 97.12, QED 0.63
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCCNC(=N)N2CCC(c3ccccc3)CC2)c1
InChIKey: RZOIHDCWNBLLNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5HT2A receptor in rat cortex
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 428.6, ALogP 3.46, HBA 3, HBD 3, PSA 85.29, QED 0.34
Compound (SMILES): CC(Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1cc(CO)ccc1Cl
InChIKey: MKCSHXFWWQHKCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1-mediated mitosis in human HeLaS3 cells after 18 hrs
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 427.91, ALogP 4.45, HBA 6, HBD 2, PSA 89.85, QED 0.48
Compound (SMILES): N#CCN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: AQDBHWCJEXNMMR-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR expressed in african green monkey CV-1 cells by luciferase reporter assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 385.3, ALogP 4.47, HBA 4, HBD 0, PSA 54.06, QED 0.71
Compound (SMILES): CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(O)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: UQJLFFNBKVCPJI-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 623.75, ALogP 3.53, HBA 8, HBD 3, PSA 152.61, QED 0.28
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(COC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: GXVBAKBDKMEJNJ-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 637.78, ALogP 4.05, HBA 8, HBD 2, PSA 141.61, QED 0.29
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: TWOQQDMFPFLNQZ-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 580.69, ALogP 2.19, HBA 8, HBD 3, PSA 158.4, QED 0.38
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: MMDPIHFFPUFCOS-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 622.77, ALogP 3.36, HBA 8, HBD 3, PSA 158.4, QED 0.28
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccc(CO)cn23)sc1C(N)=O)c1ccccc1Cl
InChIKey: BMJXYGYKLFZMCK-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1-mediated mitosis in human HeLaS3 cells after 18 hrs
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 427.91, ALogP 4.45, HBA 6, HBD 2, PSA 89.85, QED 0.48
Compound (SMILES): O=C(CC(S)C(F)(F)C(F)(F)F)NC(Cc1ccccc1)C(=O)O
InChIKey: DYMMAGGCPNJADM-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Sus scrofa
UniProt: P19621
Assay: Inhibition of pig kidney NEP by fluorimetry
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 371.33, ALogP 2.68, HBA 3, HBD 3, PSA 66.4, QED 0.51
Compound (SMILES): Fc1ccc(Cn2c(N3CCC(n4cccc4)CC3)nc3ccccc32)cc1
InChIKey: NAGKIWFBALBSMD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1534 nM (pChEMBL 5.809999942779541)
Descriptors: MW 374.46, ALogP 4.87, HBA 4, HBD 0, PSA 25.99, QED 0.51
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)C[C@H](C)O1
InChIKey: GLYJPZCURRXREL-GASCZTMLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 422.93, ALogP 3.07, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): CCCCNc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)ncn1
InChIKey: WFJFNLUJCRIUNK-HTAPYJJXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human recombinant CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 487.87, ALogP 6.93, HBA 4, HBD 2, PSA 49.84, QED 0.3
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
InChIKey: HMXUWQWZWZLSAO-KAMZKSLDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.69, ALogP 3.95, HBA 6, HBD 3, PSA 103.04, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(N)n2)cc1
InChIKey: YSWMQMATRUHISF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 317.29, ALogP 2.15, HBA 5, HBD 1, PSA 85.94, QED 0.92
Compound (SMILES): CCCNc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIKey: BPPJICARWSVVER-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 359.37, ALogP 3.39, HBA 5, HBD 1, PSA 71.95, QED 0.89
Compound (SMILES): CN(C1CCCCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: WVCNWPFTYDURBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki = 2745 nM (pChEMBL 5.559999942779541)
Descriptors: MW 420.58, ALogP 5.46, HBA 4, HBD 0, PSA 24.3, QED 0.55
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: QDKLFGYXUROLBM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.94, ALogP 3.88, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C
InChIKey: DTEKTGDVSARYDS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of full length human GST-tagged RSK2 using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 391.42, ALogP 3.42, HBA 6, HBD 2, PSA 81.59, QED 0.76
Compound (SMILES): CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br
InChIKey: ZNSULAZTNWFKEW-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 using [gamma33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 547.46, ALogP 3.04, HBA 7, HBD 5, PSA 154.37, QED 0.23
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1
InChIKey: VAVXGGRQQJZYBL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of SUMO-tagged ULK2 (unknown origin) kinase domain expressed in KRX cells using [32P]-gamma-ATP and myelin basic protein substrate incubated for 7 mins
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 591.48, ALogP 4.75, HBA 7, HBD 4, PSA 111.28, QED 0.21
Compound (SMILES): COc1cc(OC)c(C=C2C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1delta
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21
InChIKey: GDQXJQSQYMMKRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK-M108A in the presence of 20uM ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 331.42, ALogP 3.91, HBA 5, HBD 1, PSA 69.62, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Binding constant for FLT4 kinase domain
Measurement: Kd = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Binding constant for FLT4 kinase domain
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(N841I) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(N841I) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: AFZKXALTXCNQAZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGFR
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 441.32, ALogP 5.44, HBA 6, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): CCN(CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1)C(C)=O
InChIKey: ZPDSBOKGPBKXNQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGFR
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 526.42, ALogP 5.29, HBA 7, HBD 1, PSA 89.35, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)ccc1F
InChIKey: SLCFEJAMCRLYRG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGFR
Measurement: IC50 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 429.28, ALogP 5.49, HBA 5, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(F)cc3)nc21
InChIKey: ZSHRAUSJZQDIJR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGFR
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 415.26, ALogP 5.19, HBA 5, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: SFCTWMXOJGKNNX-GDNBJRDFSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 284.27, ALogP 3.19, HBA 4, HBD 2, PSA 83.83, QED 0.5
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: YNOOWRUDBQSIPX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 463.93, ALogP 4.61, HBA 8, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): Nc1nc2nn(CCc3c(Br)cc(Br)cc3Br)cc2c2nc(-c3ccco3)nn12
InChIKey: JTTVRYLZSDQOTN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4481 nM (pChEMBL 5.349999904632568)
Descriptors: MW 582.05, ALogP 4.85, HBA 8, HBD 1, PSA 100.06, QED 0.33
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: KTDPNBIMPLZPCK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 491.56, ALogP 5.3, HBA 8, HBD 1, PSA 103.14, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1ccco1
InChIKey: UCRLHEGXDVZBKA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.38, ALogP 2.96, HBA 4, HBD 3, PSA 108.64, QED 0.59
Compound (SMILES): C/C(=C\c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: PMNXCGMIMVLCRP-ZHACJKMWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter gene assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 226.28, ALogP 3.66, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): CC/C(=C\c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: PIEBWUHNLFOEHS-ACCUITESSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter gene assay
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 240.3, ALogP 4.05, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): CC(C)(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: SOKFWRPORPTXSA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter gene assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 242.32, ALogP 3.62, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): CCC(C)(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: SVTOZBWTNXWWDH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter gene assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 256.35, ALogP 4.01, HBA 2, HBD 2, PSA 40.46, QED 0.87
Compound (SMILES): CCCC(C)(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: KVLMFFRRCDTRCT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter gene assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 270.37, ALogP 4.4, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): Oc1ccc(CCc2ccc(O)cc2)cc1
InChIKey: URFNSYWAGGETFK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter gene assay
Measurement: EC50 = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 214.26, ALogP 2.88, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): CCCC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: HSQPVXYXQYREJB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 256.35, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): C[C@@H](N)Cn1ccc2cc(F)c(Cl)cc21
InChIKey: XJJZQXUGLLXTHO-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): c1ccc(/N=N/Nc2ccccc2)cc1
InChIKey: ALIFPGGMJDWMJH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 197.24, ALogP 3.8, HBA 2, HBD 1, PSA 36.75, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cccc(/N=N/Nc2ccccc2)c1
InChIKey: MKDXOZANWLVESV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 242.24, ALogP 3.71, HBA 4, HBD 1, PSA 79.89, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIKey: UPUIQOIQVMNQAP-UHFFFAOYSA-M
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.46, ALogP 4.51, HBA 3, HBD 1, PSA 63.6, QED 0.38
Compound (SMILES): CC(C)C(Oc1cccc2ccccc12)C(=O)Nc1ccc(Cl)cc1
InChIKey: QZKIXDSVUHUHBH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 353.85, ALogP 5.54, HBA 2, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc3ccccn3n2)CC1
InChIKey: PONADOYAURXJAH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor V180E/S182I mutant expressed in HEK293 cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 322.41, ALogP 2.67, HBA 5, HBD 0, PSA 33.01, QED 0.74
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12
InChIKey: HGGAKXAHAYOLDJ-FHZUQPTBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 285.32, ALogP 0.37, HBA 5, HBD 2, PSA 87.07, QED 0.73
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1nnc(-c2ccccc2N)o1
InChIKey: ZMQCOOFJUHHLPB-NSHDSACASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.38, ALogP 1.53, HBA 6, HBD 2, PSA 97.28, QED 0.81
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ADVXLVRKUFJJTA-CYLPJFJESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membrane
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1191.28
Compound (SMILES): COc1ccc(-c2cc(NC(=O)c3nnc(-c4ccccc4N)o3)n[nH]2)cc1
InChIKey: CLVREJGNDMVEPU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.38, ALogP 2.97, HBA 7, HBD 3, PSA 131.95, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2nnc(-c3ccccc3N)o2)n[nH]1
InChIKey: UTKSEJOMFCFDHY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.36, ALogP 2.59, HBA 6, HBD 3, PSA 122.72, QED 0.64
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(N4CCOCC4)cc3)ncc1CC2
InChIKey: BLILWBDSCDHCKK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 405.46, ALogP 1.65, HBA 8, HBD 2, PSA 111.19, QED 0.68
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(N6CCN(C)CC6)cc5)cc4)nc32)CC1
InChIKey: UDRFVTDJBQKEAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 654.78, ALogP 4.13, HBA 11, HBD 2, PSA 133.22, QED 0.31
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: TYIPNKRSYTVPNP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor expressed in human HeLa cells
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 556.42, ALogP 3.39, HBA 8, HBD 2, PSA 120.24, QED 0.29
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2F)cc(-c2ccco2)n1
InChIKey: ZDZMRYFYFIQSFZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 312.3, ALogP 2.39, HBA 5, HBD 2, PSA 94.04, QED 0.77