lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N(C)C)n3)ccc2=O)cc1OC
InChIKey: QLBBOUVBVCQRQY-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 568.57, ALogP 3.03, HBA 9, HBD 0, PSA 120.69, QED 0.34
Compound (SMILES): CN(C)C(=O)C1CCN([C@H]2CC[C@H](Nc3ncnc4[nH]cc(C5CCOCC5)c34)CC2)CC1
InChIKey: YHPNSADHHQBCBC-MXVIHJGJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.62, ALogP 3.38, HBA 6, HBD 2, PSA 86.38, QED 0.72
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1cccc(O)c1
InChIKey: ZQLJMWXYAKYEAK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 235.33, ALogP 2.79, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): COCCNc1ccnc(NC(=O)c2csc(-c3nncn3C(C)C)n2)c1
InChIKey: OPCYURAZSZUASX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) assessed as reduction in JNK phosphorylation by cell based assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 387.47, ALogP 2.69, HBA 9, HBD 2, PSA 106.85, QED 0.57
Compound (SMILES): COc1cc(OC)cc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)c1
InChIKey: QRFXPTOQJWCHTI-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 335.32, ALogP 1.97, HBA 8, HBD 0, PSA 105.72, QED 0.43
Compound (SMILES): CN(C)C(=O)c1cc(C2CCCN2c2ccccc2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: HLNKJARSTPLXJR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN-deficient human MDA-MB-468 cells assessed as decrease in AKT phosphorylation at Ser473 measured after 2 hrs
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 447.54, ALogP 3.67, HBA 6, HBD 0, PSA 66.23, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](C)COc1cnc(-c2ccc(Oc3cccc(OCC4CC4)c3)nc2)o1
InChIKey: WVQMYHSGPKOODW-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 423.47, ALogP 4.22, HBA 7, HBD 1, PSA 95.71, QED 0.52
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(Cl)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: OPFFFTZIWQSCID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 412.88, ALogP 2.61, HBA 6, HBD 1, PSA 96.83, QED 0.7
Compound (SMILES): c1ccc(-c2ncc(Cn3ccnc3)o2)cc1
InChIKey: CCCSNRHDXXRPFW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 225.25, ALogP 2.59, HBA 4, HBD 0, PSA 43.85, QED 0.69
Compound (SMILES): O=C(Cc1cccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1)NCc1ccccc1
InChIKey: QIJREDMIJNNXKY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 8064 nM (pChEMBL 5.090000152587891)
Descriptors: MW 431.52, ALogP 4.82, HBA 6, HBD 4, PSA 94.48, QED 0.31
Compound (SMILES): Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2cn[nH]c(=O)c12
InChIKey: LPQIHHHQRDWFRN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.46, ALogP 3.39, HBA 5, HBD 3, PSA 116.94, QED 0.47
Compound (SMILES): NC(=O)c1ccc2c(n1)-c1sccc1CCO2
InChIKey: JQCNDFJWLIDNDO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 246.29, ALogP 1.84, HBA 4, HBD 1, PSA 65.21, QED 0.83
Compound (SMILES): Cc1cc(Cl)ccc1C1=CC(C)(C)Oc2cc(NS(C)(=O)=O)ccc21
InChIKey: GQVYNMHEUSCGJD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-Aldosterone from MR in Sprague-Dawley rat kidney cytosolic fraction measured after overnight incubation by liquid scintillation counting method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 377.89, ALogP 4.62, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1c(Oc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1-c1cnn(C)c1
InChIKey: XILCLEULKZXGFF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 381.82, ALogP 4.82, HBA 5, HBD 1, PSA 69.28, QED 0.55
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO-1 in IFN-gamma/LPS-stimulated human whole blood assessed as decrease in kynurenine production after 24 hrs by LC-MS/MS method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): NC/C=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: VUXQRANDPGSPRS-DTDVHRGSSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.52, ALogP 2.99, HBA 4, HBD 2, PSA 54.18, QED 0.78
Compound (SMILES): CCc1cc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)ncnc2s1
InChIKey: CXWKPXGAGKBITA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 0.101 nM (pChEMBL 10)
Descriptors: MW 476.61, ALogP 3.72, HBA 8, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCC1CCOC1)C3
InChIKey: NBRABEWKDNLMIW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 475.61, ALogP 4.15, HBA 7, HBD 1, PSA 65.38, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2cc(N3CCN(C)CC3)c3ccccc3[n+]2C)c(O)c1.[I-]
InChIKey: HPRCKYVFWICYGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.6, ALogP 4.14, HBA 4, HBD 1, PSA 33.83, QED 0.6
Compound (SMILES): COc1c(O)cc2oc3cc4occc4c(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C
InChIKey: IAMBUMUTXYNFKH-OVCLIPMQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B pre-incubated for 10 mins before pnitrophenyl phosphate substrate addition and measured every 30 secs for 10 mins
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 434.49, ALogP 6.35, HBA 6, HBD 2, PSA 93.04, QED 0.27
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: OVVCKHWAFREJPO-DGPALRBDSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 554.71, ALogP 4.31, HBA 5, HBD 0, PSA 47.1, QED 0.44
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c1
InChIKey: VILFJXJLOMHHDU-XUZZJYLKSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 640.08, ALogP 4.5, HBA 9, HBD 3, PSA 147.74, QED 0.34
Compound (SMILES): Cc1nc2ccc(-c3ccc(CN4CCC[C@@H]4CO)cc3)cc2n1CCC(C)C
InChIKey: NRTPYERRBVMTKR-HSZRJFAPSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 391.56, ALogP 5.01, HBA 4, HBD 1, PSA 41.29, QED 0.62
Compound (SMILES): CCCCCCCCc1ccc(O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: YVWGSDRSYRDYCF-OBKDMQGPSA-N
Target: Trehalose-phosphatase (SINGLE PROTEIN), Brugia malayi
UniProt: A8NS89
Assay: Competitive inhibition of Brugia malayi T6PP using T6P as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 448.53, ALogP 1.6, HBA 8, HBD 4, PSA 142.75, QED 0.28
Compound (SMILES): COc1cc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)cc2ccccc12
InChIKey: JIVRLHBAUUZTNC-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells assessed as reduction of ATP-induced in chloride conductance preincubated for 5 mins followed by ATP addition by short-circuit current assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.32, ALogP 4.2, HBA 5, HBD 2, PSA 101.7, QED 0.53
Compound (SMILES): C[C@@]1(/C=C/c2ccc(-c3cccc(F)c3)cn2)[C@H](O)CC[C@@]2(C)[C@@H]3C(=O)OC[C@H]3CC[C@H]12
InChIKey: LYJUBJIYZZMYST-MFEBKBSWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.54, ALogP 5.27, HBA 4, HBD 1, PSA 59.42, QED 0.67
Compound (SMILES): CCN1C(=O)C(C)(C)c2cc3nc(-c4cc(C)c(=O)n(C)c4)n([C@@H](C)c4ccccc4)c3cc21
InChIKey: AUGQZJPNOVKZEH-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated acetyl-histone H4 peptide as substrate after 30 mins in dark by AlphaScreen assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 454.57, ALogP 4.96, HBA 5, HBD 0, PSA 60.13, QED 0.44
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N[C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c12
InChIKey: FDLNIALCQCFXKJ-CRYJXSNHSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 290.28, ALogP -1.32, HBA 8, HBD 6, PSA 164.1, QED 0.4
Compound (SMILES): O=C(O)C(=O)O.Oc1cccc([C@]23CCC[C@H]([C@@H]2O)N(C[C@@H]2C[C@@H]2c2ccccc2)CC3)c1
InChIKey: YXYBIBXEAJZXHD-DTLWVWSMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain after 60 mins by liquid scintillation counting method
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 363.5, ALogP 4.05, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): O=c1nc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)[nH]1
InChIKey: GOFCVWIRKSTPDZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-Vis spectrophotometric assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 317.17, ALogP 4.41, HBA 2, HBD 1, PSA 45.75, QED 0.76
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC[C@@H](CO)C3)c12
InChIKey: YDGQZYCXWPQCTM-SNVBAGLBSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins followed by ATP addition measured for 30 mins by pyruvate kinase-lactate dehydrogenase coupled enzyme assay
Measurement: IC50 = 118000 nM (pChEMBL 3.930000066757202)
Descriptors: MW 246.31, ALogP 1.48, HBA 4, HBD 2, PSA 65.04, QED 0.84
Compound (SMILES): CCc1ccc(-c2noc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIKey: PCIGKTNDEWWZFF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 455.38, ALogP 5.8, HBA 4, HBD 1, PSA 72.56, QED 0.44
Compound (SMILES): CCc1cnc(N2CCC(n3ncc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc43)CC2)nc1
InChIKey: UVPDMGKKTPOZPO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as stimulation of cAMP level measured after 30 mins by HTRF assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 461.59, ALogP 4.3, HBA 7, HBD 0, PSA 80.98, QED 0.44
Compound (SMILES): CCCc1nnc(/C=C/c2ccc(C3(C)c4ccc(O)cc4CCN3c3ccc(F)cc3)cc2)o1
InChIKey: DEVIXBKKIXIWRM-FRKPEAEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 469.56, ALogP 6.36, HBA 5, HBD 1, PSA 62.39, QED 0.36
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncc3nnn([C@@H](C)c4ccc(F)cc4)c3c2c1
InChIKey: SXVZDCHOUFELTJ-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.42, ALogP 5, HBA 6, HBD 0, PSA 69.63, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CC(Oc3ncnc(Nc4ccc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])C1C2
InChIKey: ZFFQTJSFITZUCF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP stimulation measured after 60 mins by TR-FRET assay
Measurement: EC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 505.55, ALogP 3.31, HBA 10, HBD 1, PSA 153.86, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CC1(C)SCc2cccc(c2)CSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O.O=C(O)C(F)(F)F
InChIKey: AADURMDVQBQCAB-HIFPYCRASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]lleDelt2 from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting method
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 749.96, ALogP 2.9, HBA 9, HBD 7, PSA 199.95, QED 0.19
Compound (SMILES): O=C(CC[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: OSBMBUVYRFZYLM-VWLOTQADSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 490.6, ALogP 3.55, HBA 4, HBD 4, PSA 114.53, QED 0.33
Compound (SMILES): COc1ccc(F)c(-c2ccc(Cc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)c(C)c2)c1
InChIKey: IBDOODOEDXIXTC-GKVSMKOHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 514.52, ALogP 6.62, HBA 4, HBD 1, PSA 62.13, QED 0.36
Compound (SMILES): Cc1cncc(Cc2ccc(-c3ccnn3C)nc2)c1
InChIKey: FBPYPRPJLHNEMJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 264.33, ALogP 2.78, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): Cl.NNC(=O)CCCCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
InChIKey: MZRGHNINMDPQCB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 664.61, ALogP 8.46, HBA 6, HBD 3, PSA 115.03, QED 0.03
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: DAIVKPCIFVVSGY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 533.53, ALogP 5.15, HBA 5, HBD 0, PSA 56.75, QED 0.44
Compound (SMILES): O=C1/C(=N/OCc2ccccc2)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: SRSRXUGMICPDQE-OKXWJOIISA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 453.54, ALogP 3.28, HBA 5, HBD 0, PSA 54.37, QED 0.53
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(CN)cc3)c2c1N
InChIKey: VMMXIKYEDPFRSV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 442.64, ALogP 5.04, HBA 7, HBD 2, PSA 100.88, QED 0.39
Compound (SMILES): CCn1nc(-c2cccc3ccccc23)cc1-c1ncccn1
InChIKey: HZPDRJMICVRKLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 1697 nM (pChEMBL 5.769999980926514)
Descriptors: MW 300.37, ALogP 4.18, HBA 4, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): Cc1cc(=O)oc2cc(OCCN3CCN(Cc4ccc(Br)cc4)CC3)ccc12
InChIKey: QUQIBOOPHFOKQS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.37, ALogP 4.06, HBA 5, HBD 0, PSA 45.92, QED 0.52
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(ccc(=O)n2C)c1
InChIKey: AMZCPMPZDCMGTF-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 266.32, ALogP 1.3, HBA 4, HBD 1, PSA 68.17, QED 0.91
Compound (SMILES): COc1ccc(C(=O)c2cc(C(=O)C(F)(F)F)n(-c3cnn(O)c3)c2)cc1
InChIKey: XVKKCIHVBNRTGX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using D-glycuronate as substrate by UV-visible spectrophotometric method
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 379.29, ALogP 2.9, HBA 7, HBD 1, PSA 86.35, QED 0.54
Compound (SMILES): CC(C)Oc1cc2c(-c3ccc(C#N)cc3)cccc2cc1C(N)=O
InChIKey: IDCYKLUUMJIGRR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in presence of ATP measured after 60 mins by DELFIA method
Measurement: IC50 = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 330.39, ALogP 4.26, HBA 3, HBD 1, PSA 76.11, QED 0.78
Compound (SMILES): Cc1ccc2nc(NC3=NCC4(CN5CCC4CC5)N3)oc2c1
InChIKey: ZZWOZHZSVXUNSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5-HT3A receptor (unknown origin) assessed as decrease in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 311.39, ALogP 1.97, HBA 6, HBD 2, PSA 65.69, QED 0.84
Compound (SMILES): CCN(CCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1N(C)C
InChIKey: NNIIWFQPWSPYRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 462.62, ALogP 5.48, HBA 6, HBD 1, PSA 53.01, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCNCC2)c2ccc(C#N)cc2)cc1
InChIKey: HMCKHMLHKAVWGP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 412.52, ALogP 1.93, HBA 5, HBD 2, PSA 102.3, QED 0.75
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12
InChIKey: MZCSWWRTOMUDSB-VWLOTQADSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 620.83, ALogP 6.1, HBA 10, HBD 2, PSA 115.58, QED 0.15
Compound (SMILES): C=CCCCCCCCCc1nc2c3cn[nH]c3[nH]c(=O)n2n1
InChIKey: GVOGGJIHJNPSOP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 314.39, ALogP 2.75, HBA 5, HBD 2, PSA 91.73, QED 0.47
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(c2cnc(S(C)(=O)=O)cn2)C3)ccc2c1COC2=O
InChIKey: QZVBLNIFHQHIJS-IBGZPJMESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 500.58, ALogP 1.41, HBA 9, HBD 1, PSA 130, QED 0.61
Compound (SMILES): COc1ccc(SCc2cnc(SCc3c(F)cc(S(=O)(=O)NCCC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC.O=C([O-])C(F)(F)F
InChIKey: GVZGOSFJBNSEFH-UHFFFAOYSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in STC1 cells derived from double transgenic mouse expressing rat insulin promoters linked to SV40 large T antigen and to polyomavirus small T antigen assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 681.85, ALogP 6.27, HBA 8, HBD 1, PSA 82.45, QED 0.09
Compound (SMILES): COc1ccc2c(c1)-c1c(cnn1C[C@H](C)N)C2(C)C
InChIKey: GGPFGKIEWCRDMP-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in mouse NIH/3T3 cells assessed as induction of IP3 formation after 0.5 hrs
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 271.36, ALogP 2.55, HBA 4, HBD 1, PSA 53.07, QED 0.93
Compound (SMILES): Cc1cc(=O)oc2c([N+](=O)[O-])c(OS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc12
InChIKey: NSOYMAVALQUTEV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 440.77, ALogP 3.34, HBA 9, HBD 0, PSA 159.86, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIKey: GIHCIISAAHBDCS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHOK1 cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 469.67, ALogP 7.9, HBA 4, HBD 3, PSA 90.39, QED 0.15
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2ncnc(Nc3cccc(F)c3)c2s1)NO
InChIKey: VMZVONJRTAFTIF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC3 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 64.51 nM (pChEMBL 7.190000057220459)
Descriptors: MW 431.49, ALogP 4.36, HBA 7, HBD 4, PSA 116.24, QED 0.22
Compound (SMILES): COc1ccc(CCNc2nc(NC3CC3)nc3ccccc23)cc1OC
InChIKey: VFNGLFSCRLQIGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 364.45, ALogP 3.88, HBA 6, HBD 2, PSA 68.3, QED 0.63
Compound (SMILES): COc1ccc(OCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
InChIKey: YCOZAIDBWRWYKU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 462.55, ALogP 4.23, HBA 8, HBD 0, PSA 74.78, QED 0.39
Compound (SMILES): CN(C(=O)/C=C/c1cccnc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MJQQGPAZUMCRLT-NLDXTBRHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 0.291 nM (pChEMBL 9.539999961853027)
Descriptors: MW 503.6, ALogP 2.38, HBA 7, HBD 3, PSA 106.36, QED 0.54
Compound (SMILES): O=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3)sc3cc(O)ccc23)cc1
InChIKey: FEDWJIBGFMNAAB-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2306 nM (pChEMBL 5.639999866485596)
Descriptors: MW 388.44, ALogP 6.16, HBA 4, HBD 2, PSA 66.76, QED 0.4
Compound (SMILES): CCCc1nc2ccc(-c3cccc(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RFVHNNYZHDYRPL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4 fused human PPARgamma LBD expressed in African green monkey COS7 cells after 42 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 476.58, ALogP 7.08, HBA 4, HBD 1, PSA 64.35, QED 0.26
Compound (SMILES): COc1ccc(C2C3=C(COC3=O)Nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: RDJWSVQIOXAMKF-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 341.32, ALogP 0.45, HBA 7, HBD 2, PSA 102.42, QED 0.77
Compound (SMILES): CC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
InChIKey: UMYATHACFZUSIJ-BBDZFPCASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of Wistar rat plasma DPP4
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 592.62, ALogP 1.99, HBA 6, HBD 5, PSA 162.06, QED 0.21
Compound (SMILES): CCOc1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(OC)c1-c1ccc(F)cc1
InChIKey: PMQLSSFWWXQWJY-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 511.59, ALogP 4.37, HBA 7, HBD 1, PSA 83.83, QED 0.59
Compound (SMILES): CCC(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: NJOSOKXINHGJAI-WCRBEADLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human Y2R expressed in CHO cell membranes after 60 mins by liquid scintillation method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1814.26
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)cc3F)ccc21
InChIKey: FKCPZZGOWAEVGS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured every 20s for 10 mins by fluorescence assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 524.5, ALogP 4.01, HBA 6, HBD 4, PSA 137.33, QED 0.19
Compound (SMILES): Nc1nc(-c2ccc(OCc3ccccc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: KKJMQBKYGSOHGL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.45, ALogP 3.71, HBA 7, HBD 1, PSA 87.44, QED 0.48
Compound (SMILES): O=c1c(/C=N/c2ccc(Cl)cc2O)coc2ccccc12
InChIKey: VKECLISEUOPIOD-QGMBQPNBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 299.71, ALogP 3.9, HBA 4, HBD 1, PSA 62.8, QED 0.73
Compound (SMILES): COc1ccccc1-c1nn2c(-c3ccccn3)nnc2s1
InChIKey: ZYKGEGZDRIBZQX-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 309.35, ALogP 2.92, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): OCc1nnc(-c2ccc(N3CCC(c4ccc(C(F)(F)F)cc4)(C(F)(F)F)CC3)nn2)o1
InChIKey: TVGUBMHUHTULAD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver microsomes after 120 mins TopCount liquid scintillation counting method
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 473.38, ALogP 4.14, HBA 7, HBD 1, PSA 88.17, QED 0.57
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCO)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: OFWWWKWUCDUISA-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.48, ALogP 3.06, HBA 6, HBD 1, PSA 84.54, QED 0.51
Compound (SMILES): CCc1ccc2c(CC(=O)O)c(C)n(Cc3ccc(S(C)(=O)=O)cc3)c2n1
InChIKey: QKTZDUXKWPIHAY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at DP2 receptor in human isolated eosinophils assessed as inhibition of DK-PGD2-induced shape change preincubated for 5 mins followed by DK-PGD2 addition measured after 5 mins by flow cytometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 386.47, ALogP 2.99, HBA 5, HBD 1, PSA 89.26, QED 0.7
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3cccc(Cl)c3)CC2)c2ccc(F)cc2)cc1
InChIKey: SZHGPSPMOLWMTN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.94, ALogP 5.55, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: LOOQTQKYFNNQSV-BHVANESWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 664.81, ALogP 6.8, HBA 5, HBD 3, PSA 111.1, QED 0.06
Compound (SMILES): CCn1c(C(=O)Oc2ccc(CC(=O)OC)cc2)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1
InChIKey: JLYNBRNUBCXWCC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.76, ALogP 7.18, HBA 7, HBD 1, PSA 86.99, QED 0.15
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1ccccc1OCCF.Cl
InChIKey: WJBXLZWYTOSQRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 347.41, ALogP 4.08, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CCCCCCCCNc1nc(C)cc(NCCN(C)C)n1
InChIKey: LVKPOVWZTWVEDD-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated for 30 mins followed by Tfn-A594 addition for 8 mins by DAPI staining based HTS assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 307.49, ALogP 3.53, HBA 5, HBD 2, PSA 53.08, QED 0.58
Compound (SMILES): COC(=O)[C@]12CC[C@@H]([C@@H](C)N)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: BPAOPCJIWHFMFP-LAJFLCPKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 515.78, ALogP 6.52, HBA 5, HBD 1, PSA 78.62, QED 0.43
Compound (SMILES): CCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1
InChIKey: FEBDQOTVJCLPFU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant expressed in baculovirus infected Sf21 insect cells using polypeptide GS-2 as substrate after 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.66, ALogP 4.37, HBA 4, HBD 1, PSA 69.72, QED 0.42
Compound (SMILES): O=C1Nc2cc(Br)c(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C/c1ccc[nH]1
InChIKey: HWLPDPPQROWEHB-SIBGDRKGSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 1201 nM (pChEMBL 5.920000076293945)
Descriptors: MW 452.31, ALogP 3.73, HBA 3, HBD 4, PSA 94.22, QED 0.44
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2Cc3ccccc3N2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: BPGOESROVOSMPG-CVXAHBFTSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 832.96, ALogP 1.3, HBA 8, HBD 9, PSA 265.17, QED 0.06
Compound (SMILES): CC(C)N1CCc2c(nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn23)C1
InChIKey: PDUWJNXBLFAXGB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 394.48, ALogP 1.37, HBA 9, HBD 1, PSA 97.7, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: ZRECLGSRJGWTGF-PVGXVSIXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 3391.8
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3cc(NC(=O)C4CC4)ncn3)c(=O)n21
InChIKey: PBFMGCZSHKQYOU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 354.37, ALogP 1.17, HBA 7, HBD 3, PSA 118.01, QED 0.76
Compound (SMILES): Cc1cc(C#N)c(F)cc1-c1cccc2ncnn12
InChIKey: SILWQYKKPNLLJK-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 252.25, ALogP 2.72, HBA 4, HBD 0, PSA 53.98, QED 0.67
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCCCCCCN(C)C
InChIKey: YCMQYVCSBIXFBB-CZIZESTLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 9930 nM (pChEMBL 5)
Descriptors: MW 452.64, ALogP 6.41, HBA 4, HBD 1, PSA 50.8, QED 0.24
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccco5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: RSWOHMDZHKBLBZ-MEQWQQMJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 7.64 nM (pChEMBL 8.119999885559082)
Descriptors: MW 447.84, ALogP 0.68, HBA 13, HBD 3, PSA 162.06, QED 0.36
Compound (SMILES): Cc1ccc(C)c(COc2ccc3c(c2)O/C(=C\c2ccc(C(=O)O)cc2)C3=O)c1
InChIKey: WPZWYBMQEQFXDG-FMCGGJTJSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine-oxidase using xanthine as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 400.43, ALogP 5.2, HBA 4, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3Br)CC2)nc2ccsc12
InChIKey: DPXYCURQGLYILK-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 574.55, ALogP 7.48, HBA 7, HBD 1, PSA 74.07, QED 0.23
Compound (SMILES): CN(C)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(OCc2ccccc2)c(O)c1
InChIKey: RVYBRTGCJMPGLU-PXLXIMEGSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 514.6, ALogP 5.13, HBA 7, HBD 2, PSA 79.62, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NCCC(=O)NC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: XCVIXZRNZRDCKE-VCZGOYMNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human GFP-fused ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) after 40 mins in presence of 17beta-estradiol by fluorescence polarization assay
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1553.81
Compound (SMILES): CCN(CC)c1cncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c1
InChIKey: FWEURUCUGPUEKK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 104.5 nM (pChEMBL 6.980000019073486)
Descriptors: MW 563.67, ALogP 5.65, HBA 5, HBD 1, PSA 51.71, QED 0.38