lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)N1CC[C@@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: LZEVYDMMVXULHO-XMMPIXPASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 589.14, ALogP 4.89, HBA 7, HBD 1, PSA 88.15, QED 0.44
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4cnccn4)C3)c(N)c2c1C
InChIKey: LXRWVCPCLFWUGH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 355.43, ALogP 1.3, HBA 8, HBD 2, PSA 109.92, QED 0.73
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3noc4cc(F)ccc34)CC1)CCCC2O
InChIKey: NAYOORQZOBSVOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 9.65 nM (pChEMBL 8.020000457763672)
Descriptors: MW 427.48, ALogP 2.02, HBA 8, HBD 1, PSA 87.63, QED 0.68
Compound (SMILES): CC(=O)c1cccc(OC(=O)c2c(-c3ccccc3)sc3c2CCCC3)c1
InChIKey: FEBYGXBUFLRQJP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by ADHP probe-based fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 376.48, ALogP 5.72, HBA 4, HBD 0, PSA 43.37, QED 0.33
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c1)C(=O)O
InChIKey: SFUWCHBGSJJQIG-QNGWXLTQSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 725.73, ALogP 7.8, HBA 9, HBD 3, PSA 163.84, QED 0.04
Compound (SMILES): Cc1nc2c(C(=O)Nc3ccc(F)cn3)cc(Oc3cncc(F)c3)cn2n1
InChIKey: MGUFWGFLKIGEGH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 382.33, ALogP 3.15, HBA 7, HBD 1, PSA 94.3, QED 0.58
Compound (SMILES): COCCN1C(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3C)cn2C[C@@H]1C
InChIKey: MLMCYOUMLZXVEE-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 395.47, ALogP 2.22, HBA 8, HBD 1, PSA 90.1, QED 0.69
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CC4)c4c(N)ncnn34)c2)CC1
InChIKey: CKNUTANRFRGJSU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in BCR-stimulated human B cells assessed as suppression of CD86 expression after 18 hrs by FACS analysis
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 442.53, ALogP 2.85, HBA 8, HBD 1, PSA 97.58, QED 0.52
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: TUZORBWXKFRUHL-GDLMWWPGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 899.07, ALogP 2.56, HBA 8, HBD 9, PSA 265.17, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2cc(OC)ccc2Cl)cn1
InChIKey: XHEPTIGJPNDFRM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR2 (403 to 822 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.31, ALogP 5.24, HBA 6, HBD 2, PSA 85.37, QED 0.46
Compound (SMILES): CC1(C)CCC(NC/C=C/CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: DZNHRLXBJDORJM-HWPOCXGGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 472.72, ALogP 5.59, HBA 4, HBD 2, PSA 40.19, QED 0.49
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N3CCC[C@@H]3C(N)=O)c2)c1)c1ccc2c(c1)OCOC2
InChIKey: JTXOLPRFYFONSZ-OFIANZKKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in human PBMC assessed as inhibition of LPS induced TNF alpha release preincubated for 45 mins followed by LPS addition measured after 18 hrs by ELISA
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 633.65, ALogP 4.26, HBA 8, HBD 2, PSA 138.01, QED 0.28
Compound (SMILES): CC(=O)NC(C)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)cc3)oc2c1
InChIKey: ARKNVQYKLMKUFB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 6.27, HBA 5, HBD 1, PSA 73.59, QED 0.35
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NMIKIOBZRLWTII-ASFXGQTKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 992.15, ALogP -0.23, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): CCN(CCCCNC(=O)COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: KDPLPOQPJKJMKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 604.7, ALogP 5.29, HBA 9, HBD 1, PSA 108.7, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
InChIKey: JEHXRLMKUSFGEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 354.32, ALogP 2.03, HBA 5, HBD 3, PSA 144.43, QED 0.57
Compound (SMILES): Cc1cccc(C)c1CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: IFWSJDZVTJYWLV-GMAHTHKFSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 490.58, ALogP 4.87, HBA 5, HBD 2, PSA 68.82, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(-c3cc4c(Cl)cc(C(N)=O)nc4n3C)cc2)CC1
InChIKey: ZHUIPHDJCHSZFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 383.88, ALogP 2.74, HBA 5, HBD 1, PSA 67.39, QED 0.75
Compound (SMILES): c1ccc(CCNc2nccc(-c3c[nH]c4ncccc34)n2)cc1
InChIKey: HLJHKVNZSXUMIL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 315.38, ALogP 3.67, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): Oc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C12CCC1C3[C@@H](CN1CC1CCCCC1)C2
InChIKey: DLEYHYPAZXRWKY-SWBXKLIHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cell membranes
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 446.68, ALogP 5.35, HBA 3, HBD 1, PSA 26.71, QED 0.68
Compound (SMILES): COc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5cc(Cl)ccc5o4)C[C@@H]3C2)c1
InChIKey: OGLIGWBPLMNRNF-GASCZTMLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 464.91, ALogP 3.28, HBA 8, HBD 0, PSA 89.52, QED 0.46
Compound (SMILES): C[C@@H](O)[C@H](NC1COCc2cc(C#Cc3ccccc3)ccc21)C(=O)NO
InChIKey: LPDBAQYTFCNGSP-XKCBZBSRSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 366.42, ALogP 1.5, HBA 5, HBD 4, PSA 90.82, QED 0.37
Compound (SMILES): O=C(N[C@H]1CCOc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
InChIKey: LJJNVLRAHSNYBH-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 377.4, ALogP 2.79, HBA 5, HBD 2, PSA 93.46, QED 0.73
Compound (SMILES): Cc1ccc(CNc2nc(N)nc3[nH]c4cc(C)c(O)cc4c23)cc1
InChIKey: ITNDOQQPJSLLLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0L2
Assay: Inhibition of MARK1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.4, ALogP 3.63, HBA 5, HBD 4, PSA 99.85, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)on2)ccc1Oc1cc(N2CCCCC2)ncn1
InChIKey: CZHIKAJESJNHTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 5.5, HBA 7, HBD 2, PSA 105.41, QED 0.53
Compound (SMILES): NC(=O)c1cnc(Nc2ccc3c(c2)CC(=O)N3)cc1NCc1ccccc1
InChIKey: MSYMSSQHTUWZDQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by caliper assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 373.42, ALogP 3.03, HBA 5, HBD 4, PSA 109.14, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccccc3)cc1)C2.[Br-]
InChIKey: XHUPSYCTYVJOBU-BGDWDFROSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 372.44, ALogP 3.86, HBA 3, HBD 0, PSA 39.41, QED 0.5
Compound (SMILES): Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1(C(F)(F)F)CC1
InChIKey: QUACYGKHEFHFCO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.76, ALogP 4.2, HBA 6, HBD 1, PSA 78.85, QED 0.73
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccccc2)c(-c2[nH]c(C)c3c2CCCC3=O)c1
InChIKey: UYVKPTPDSHKJCN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.47, ALogP 5.05, HBA 3, HBD 2, PSA 71.19, QED 0.64
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3nc(C)no3)ncn1-2
InChIKey: BDFZSOMNQYUCRC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human GABAA alpha1beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.38, ALogP 2.96, HBA 7, HBD 0, PSA 81.99, QED 0.51
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccncc2-c2ccccc2)C1
InChIKey: ULVHKKXUBBTJCS-DYESRHJHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cell membranes
Measurement: Ki = 1611 nM (pChEMBL 5.789999961853027)
Descriptors: MW 412.49, ALogP 4.4, HBA 5, HBD 0, PSA 79.11, QED 0.63
Compound (SMILES): CCCc1cc(OC(=O)c2c(O)cc(OC(=O)c3c(O)cc(O)cc3CCC)cc2CCC)cc(O)c1C(=O)O
InChIKey: PABQFZVSLPCEQH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate incubated for 30 mins
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 552.58, ALogP 5.5, HBA 9, HBD 5, PSA 170.82, QED 0.15
Compound (SMILES): CCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: KRBNQAMCSOMKIU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 314.47, ALogP 3.87, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): C=CCOc1ccc(F)cc1[C@H]1C[C@@H]1CNC.Cl
InChIKey: QRQZMAWIKQATIK-IYJPBCIQSA-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 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 235.3, ALogP 2.71, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: HEBHAMSXWAGTDN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus infected high five cell membranes by ascorbic acid/ammonia molybdate reaction-based colorimetric analysis
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 343.35, ALogP 4.34, HBA 6, HBD 1, PSA 93.84, QED 0.44
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(C/C=C(\C)CCC=C(C)C)c(O)cc3o2)ccc1O
InChIKey: MWGFICMOCSIQMV-LZYBPNLTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 pre-incubated for 10 mins before arachidonic acid substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 436.5, ALogP 5.82, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCNC(=N)N
InChIKey: RLSHQJHSMNENDU-RTMXLORFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 769.91, ALogP -0.25, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(NC1CCCC1)c1nnnn1-c1cccc(OCc2ccccc2)c1
InChIKey: TVJBWILQPHHDJE-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDMX (1 to 134 residues) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 16170 nM (pChEMBL 4.789999961853027)
Descriptors: MW 571.08, ALogP 6.17, HBA 8, HBD 2, PSA 106.95, QED 0.19
Compound (SMILES): N#Cc1ccc(-c2ccc(O)cc2F)n1CC(=O)O
InChIKey: OYBFAFSIYZFWMZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in African green monkey CV-1 cells after 17 hrs by ARE luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.22, ALogP 1.96, HBA 4, HBD 2, PSA 86.25, QED 0.88
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(C(=O)N3CCC(NC4CCCCC4)CC3)nc12
InChIKey: JKAHAAKUCDSUBE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 387.46, ALogP 2.33, HBA 4, HBD 3, PSA 104.11, QED 0.75
Compound (SMILES): O=C(NC1CCCCCC1)c1cc(-c2ccccc2)nn(C2CCCC2)c1=O
InChIKey: IAVWAJLRGCFZOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 379.5, ALogP 4.48, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCC3(CC2)OCCO3)cc1F
InChIKey: SENAOMYFFSVELZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 476, ALogP 4.47, HBA 7, HBD 2, PSA 89.55, QED 0.61
Compound (SMILES): COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc1nccn1Cc1ccccc1
InChIKey: RQHNBYGWOOLLIS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from human HSP90alpha at 277 K after 5 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.43, ALogP 2.7, HBA 8, HBD 2, PSA 110.88, QED 0.58
Compound (SMILES): CSc1nc(NCCc2ccc(Cl)cc2)c2ccn(Cc3ccc(F)cc3)c2n1
InChIKey: WIHTVIAVTFAFHD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full length N-terminal His6-tagged Fyn expressed in baculovirus infected Sf21 cells using KVEKIGEGTYGVVYK as substrate after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 70400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 426.95, ALogP 5.65, HBA 5, HBD 1, PSA 42.74, QED 0.31
Compound (SMILES): COC(=O)c1cccc(NC(=O)C(C)(C)Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: POBQPFVELWZREF-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 447.58, ALogP 5.74, HBA 4, HBD 1, PSA 64.63, QED 0.57
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOc2cc3nccc(Nc4ccc5scnc5c4)c3cc2S(=O)(=O)C(C)(C)C)C(C)(C)C)cc1
InChIKey: RIEGJNXDHULIKM-GPPJZCFZSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL in human THP-1 cells
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1060.33
Compound (SMILES): c1ccc(-c2ccnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)n2)cc1
InChIKey: WFICFPATVCYBBX-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 335.41, ALogP 2.41, HBA 6, HBD 1, PSA 62.64, QED 0.91
Compound (SMILES): N=C(NCCCOc1ccc(F)cc1)Nc1ccc(I)cc1
InChIKey: IWFOFMOHDIUVDV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes
Measurement: Ki = 46.08 nM (pChEMBL 7.340000152587891)
Descriptors: MW 413.23, ALogP 3.84, HBA 2, HBD 3, PSA 57.14, QED 0.29
Compound (SMILES): O=C1C=C(Oc2ccc(Br)cc2)c2ccccc2C1=O
InChIKey: IDWIFAPOSBAKMQ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 329.15, ALogP 3.63, HBA 3, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: VHZUXXIKZIQBLB-BMRXBMFVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1709.08
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)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)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: FIKUTQQZLMZZAW-AGGMCKPSSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]peptide YY from human Y2 receptor expressed in CHO cell membranes after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1824.17
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)c3ccccc3F)[nH]c3ccc(Cl)cc23)c1
InChIKey: SACVQCSUJZLDFZ-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66 Y181I mutant associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 17220 nM (pChEMBL 4.760000228881836)
Descriptors: MW 484.98, ALogP 5.9, HBA 3, HBD 2, PSA 79.03, QED 0.37
Compound (SMILES): Nc1ccc(CNC(=S)Nc2ccc(C(=O)Nc3ccccc3N)cc2)cn1
InChIKey: XJBRQLIURMJOLH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.49, ALogP 2.98, HBA 5, HBD 5, PSA 118.09, QED 0.33
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N/N=C1/SCC(=O)N1Cc1ccccc1
InChIKey: GFNWGBYBUTUKRT-RELWKKBWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 424.31, ALogP 3.54, HBA 5, HBD 1, PSA 71, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3ccnn3c2)CC1
InChIKey: VIESVSSRMWPJQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 380.49, ALogP 3.32, HBA 6, HBD 0, PSA 42.24, QED 0.56
Compound (SMILES): CCc1nc2ccc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: KFLNXTSMXZGUQO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 549.68, ALogP 3.25, HBA 9, HBD 1, PSA 80.45, QED 0.38
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCCNCC3)cn2)n1
InChIKey: LICJOAWXMPKZSX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 450.62, ALogP 4.2, HBA 9, HBD 3, PSA 90.89, QED 0.51
Compound (SMILES): O=C(c1cc(F)cc(Cl)c1)N1CCn2nc(-c3ccc(F)cn3)cc2C1
InChIKey: PAVOURBCAONWKJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 374.78, ALogP 3.53, HBA 4, HBD 0, PSA 51.02, QED 0.69
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4cccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: WNTOXMAGPDYDCR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 371.4, ALogP 3.14, HBA 5, HBD 0, PSA 64.31, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1
InChIKey: HDERIKLIIVCLTR-XCVCLJGOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 320.35, ALogP 2.12, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CS(=O)(=O)NC(=O)C12CCC(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)(CC1)CC2
InChIKey: QFJUSFSAYXYFDM-IBJHQLCKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 691.65, ALogP 5.07, HBA 6, HBD 4, PSA 133.47, QED 0.35
Compound (SMILES): O=C(NC(=S)Nc1sc2c(c1C(=O)O)CC1(CCCC1)OC2)c1ccccc1
InChIKey: VNNQNVOTFSXEHY-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in Mg buffer after 2 hrs by flow cytometry
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 416.52, ALogP 3.96, HBA 5, HBD 3, PSA 87.66, QED 0.66
Compound (SMILES): C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nn1
InChIKey: NLJSDGRHGMLRDX-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 401.54, ALogP 2.37, HBA 6, HBD 0, PSA 69.64, QED 0.78
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(F)nc4)cc23)CC[C@]1(C)N
InChIKey: OWNKWOSRGVLIAO-IERDGZPVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 396.47, ALogP 2.95, HBA 6, HBD 3, PSA 111.33, QED 0.59
Compound (SMILES): Cc1cccc(OCCC2CCOC3(CCN(Cc4ccc(COc5ccc(CCC(=O)O)cc5)cc4)CC3)C2)n1.Cl.Cl
InChIKey: PFVOIQQWQMCDAF-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo-8 dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.72, ALogP 6.22, HBA 6, HBD 1, PSA 81.12, QED 0.28
Compound (SMILES): c1cnc2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)cc2c1
InChIKey: KAVBQMQVSKLSPO-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 309.37, ALogP 1.89, HBA 6, HBD 1, PSA 62.64, QED 0.87
Compound (SMILES): O=S(=O)(c1cc(Cl)cc(Cl)c1)c1cnc2c(F)cccc2c1-c1ccc(F)cc1
InChIKey: IVFFCJPNVPTZAQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5a expressed in CHO cells assessed as reduction in DHPG-induced cytosolic Ca2+ influx after 10 to 20 mins by fluo-4/AM-dye based fluorometric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.29, ALogP 6.32, HBA 3, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)Nc3ccc(NC(C)=O)cc3)n2)c1
InChIKey: XQUUPBAZLVSZBP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 443.47, ALogP 3.94, HBA 7, HBD 3, PSA 123.06, QED 0.41
Compound (SMILES): CCCN(CCCCOc1ccn2ncc(/C=N\O)c2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: MWAPGIGSNBMUAD-CCPXZDFDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 436.56, ALogP 4.28, HBA 7, HBD 2, PSA 82.59, QED 0.21
Compound (SMILES): COc1ccc(SCc2cnc(SCc3c(F)cc(C#N)cc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: VAIAZJXPODWXSX-UHFFFAOYSA-N
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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 527.59, ALogP 6.76, HBA 7, HBD 0, PSA 60.07, QED 0.22
Compound (SMILES): Cc1[nH]c(-c2ccccc2Oc2ccc(Cl)cc2)cc1C(N)=O
InChIKey: VYHWNVJEEBHTKR-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 326.78, ALogP 4.53, HBA 2, HBD 2, PSA 68.11, QED 0.74
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOCC2)c1O
InChIKey: LIPIBSCGCFUPRA-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROalpha-stimulated CD11b upregulation preincubated for 15 mins followed by GROalpha stimulation measured after 15 mins by FITC-staining based FACS analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 432.9, ALogP 3.53, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): Cc1cc(F)ccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: RBGNZGYQQUPXJP-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in tamoxifen-sensitive human MCF7:WS8 cells assessed as inhibition of estradiol-induced response after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 448.47, ALogP 6.18, HBA 5, HBD 2, PSA 83.83, QED 0.27
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccc(F)cc4)C3)c(N)c2c1C
InChIKey: RMISKFXNBOKPMH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 371.44, ALogP 2.65, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): [2H]C([2H])([2H])Nc1nc(-c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cn2)cs1
InChIKey: MVXAYIXYYOVALX-FIBGUPNXSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Allosteric inhibition of recombinant human N-terminal GST-tagged WNK1 catalytic domain (1 to 491 residues) expressed in baculovirus expression system using fluorescein-labeled OSR1 peptide as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.41, ALogP 4.51, HBA 6, HBD 1, PSA 61.36, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cccc(F)c3)sc12
InChIKey: YTDCGNUVVIXLSO-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 370.45, ALogP 3.37, HBA 5, HBD 3, PSA 80.04, QED 0.66
Compound (SMILES): C[C@H](Nc1ccc(-c2ccnn2C)nc1)C(=O)Nc1ccc(-c2cccnc2)nc1
InChIKey: UTBGFYWFGKMYNX-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.46, ALogP 3.38, HBA 7, HBD 2, PSA 97.62, QED 0.52
Compound (SMILES): COc1ccc(F)c(-c2cccc(Oc3ccc(N4CCC[C@H]4CC(=O)O)cc3)c2C)c1
InChIKey: VEOLGWAHAMQTCL-IBGZPJMESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 435.5, ALogP 6.05, HBA 4, HBD 1, PSA 59, QED 0.49
Compound (SMILES): O=C1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nn1
InChIKey: XWYQOTZGARGUIX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 435.94, ALogP 2.16, HBA 6, HBD 0, PSA 86.71, QED 0.73
Compound (SMILES): N#Cc1ccc(N(CC(=O)N2CCC(CN)CC2)Cc2cccc(C(N)=O)c2)cc1
InChIKey: KKNHGEXEKKLEBO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.5, ALogP 1.86, HBA 5, HBD 2, PSA 116.45, QED 0.73
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(C#N)c4)c3F)cc12
InChIKey: NZJCXRPMZJGVCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 465.44, ALogP 3.32, HBA 6, HBD 2, PSA 120.76, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(Cc2ccc(S(N)(=O)=O)cc2)C4=O)cc1
InChIKey: GAHJYTIMCYUEDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 704.3 nM (pChEMBL 6.150000095367432)
Descriptors: MW 604.62, ALogP 1.73, HBA 8, HBD 2, PSA 195.08, QED 0.31
Compound (SMILES): Cc1ccc(C(C)(c2c[nH]c3c(NS(C)(=O)=O)cccc23)C2CC2)cc1
InChIKey: BIHSEQOJWWXWOI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from GR overexpressed in human 293 cells measured after overnight incubation by TopCount method
Measurement: Ki <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 368.5, ALogP 4.56, HBA 2, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: VQPQJJUZVMPJAF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 324.42, ALogP 3.87, HBA 2, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)c1
InChIKey: KNFFIUMUAMRWOD-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.23, ALogP 4.25, HBA 3, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): N[C@H]1CC[C@](CCOc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)(c2ccccc2)CC1
InChIKey: MTQBZRRUVZFECS-CIEDQVTBSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.04, ALogP 4.74, HBA 7, HBD 2, PSA 107.2, QED 0.45
Compound (SMILES): CCCCc1cc(OC2CCN(CCCS(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl
InChIKey: SNXCRYVZCNLLHO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced intracellular calcium mobilization at 100 nM pretreated for 30 mins followed by histamine addition measured for 1 min by Fluo-4-AM dye based FLIPR method
Measurement: Kd = 0.3467 nM (pChEMBL 9.460000038146973)
Descriptors: MW 418.6, ALogP 4.25, HBA 5, HBD 0, PSA 59.5, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: FQOUYXBNJRDJAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 461.54, ALogP 1, HBA 7, HBD 3, PSA 126.23, QED 0.56
Compound (SMILES): Cc1ccc(Cn2cc(CNc3c4c(nc5ccc(Cl)cc35)CCCC4)nn2)cc1
InChIKey: VTUKZALKSPQQBB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 417.94, ALogP 5.33, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(I)c3)OC/C=C/COc3cc(C(F)(F)F)ccc3C(=O)N2)CC1
InChIKey: MDTXVOYPJFVTDG-SNDJDQCESA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 611.36, ALogP 4.15, HBA 5, HBD 2, PSA 100.45, QED 0.39
Compound (SMILES): COc1ncccc1-c1c(NC(=O)c2cccc(-c3ccccn3)c2)cccc1C(F)(F)F
InChIKey: YERWQIGIPLROEU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress automated electrophysiology method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 449.43, ALogP 6.09, HBA 4, HBD 1, PSA 64.11, QED 0.4
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C)CC2)C1
InChIKey: XJBFFRZIFUFSCO-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.63, ALogP 4.48, HBA 7, HBD 0, PSA 62.43, QED 0.5
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccccc2Cl)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: RNGJMJZHZIDZHG-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 338.75, ALogP 0.57, HBA 4, HBD 4, PSA 129.72, QED 0.63
Compound (SMILES): COc1cc(-c2cc(F)cc(F)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: ULNDGUSZRMBHDJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 511.48, ALogP 5.78, HBA 6, HBD 1, PSA 94.32, QED 0.31
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1.Cl
InChIKey: FBYMIBXOFMRKII-GYVLLFFHSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat liver thioredoxin reductase after 30 mins by DTNB reduction assay
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.53, ALogP 3.35, HBA 8, HBD 2, PSA 115.53, QED 0.34
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(S(=O)(=O)c4ccccc4)[C@H](C2)[C@]1(O)CC[C@H](N(C)C(=O)/C=C/c1ccoc1)C3
InChIKey: QYOLBCOBEOPTAE-SUSJAAMVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 562.69, ALogP 4, HBA 6, HBD 1, PSA 100.29, QED 0.46
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2ccncn2)CC1
InChIKey: SYUAOVBXCYHPOL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced Wnt-dependent increase in beta-catenin preincubated for 1 hr followed by wnt3a ligand stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 452.48, ALogP 2.17, HBA 10, HBD 1, PSA 117.33, QED 0.44
Compound (SMILES): CN1C=CC(C2SC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
InChIKey: QISBCJDAOAEMEG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX-2 in rat peritoneal macrophages assessed as reduction in PGE2 production using radiolabelled-arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 12673 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.82, ALogP 4.01, HBA 5, HBD 1, PSA 66.64, QED 0.7