lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
InChIKey: OSTDGSPYWKILAD-FOKLQQMPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue indicator based assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 514.98, ALogP 5.35, HBA 10, HBD 2, PSA 135.55, QED 0.13
Compound (SMILES): Cc1ccc2c(N[C@H]3c4ccc(F)c(O)c4[C@H](C)C[C@]3(O)C(F)(F)F)cccc2n1
InChIKey: ZMTPDHABBWHKPP-FAORDRHVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human glucocorticoid receptor expressed in baculovirus infected sf9 cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.41, ALogP 5.34, HBA 4, HBD 3, PSA 65.38, QED 0.49
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccc(Br)nc2-n2nccn2)C1
InChIKey: KBPPQZHPJZSYAJ-CZUORRHYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 482.34, ALogP 3.07, HBA 8, HBD 0, PSA 109.82, QED 0.53
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3c(F)cccc3F)c3ccccc23)CC1
InChIKey: OLXJUWBHRNLSLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 405.47, ALogP 2.9, HBA 5, HBD 0, PSA 45.55, QED 0.67
Compound (SMILES): O=c1c2ccccc2nc2c3[nH]c4ccccc4c3ccn12
InChIKey: KLONOPPMRIDVGM-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 285.31, ALogP 3.48, HBA 3, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccnc1)c1cc2ccccc2c2ccccc12
InChIKey: JXPWZELWNJXWIG-VAWYXSNFSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 309.37, ALogP 5.28, HBA 2, HBD 0, PSA 29.96, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(c5ccc(OC(F)(F)F)cc5)C4=O)c3)nc2n(CCC)c1=O
InChIKey: NRRYCEINQLPTLE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 559.55, ALogP 3.52, HBA 9, HBD 1, PSA 120.04, QED 0.34
Compound (SMILES): O/N=c1\cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCC(F)(F)CC3)cc12
InChIKey: MYPZWCPHVXNILC-ZXVVBBHZSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.45, ALogP 4.15, HBA 7, HBD 1, PSA 75.5, QED 0.37
Compound (SMILES): c1csc(SSc2nccs2)n1
InChIKey: MZIWZDMEFARRSI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 232.38, ALogP 3.4, HBA 6, HBD 0, PSA 25.78, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCCCCN1CCCCC1
InChIKey: SCYGNMDNXKFRRE-HTXNQAPBSA-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 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 464.65, ALogP 6.55, HBA 4, HBD 1, PSA 50.8, QED 0.25
Compound (SMILES): COc1ccc(C(=O)N[C@H](COc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)Cc2c[nH]c3ccccc23)cc1
InChIKey: DDPJBZMZSQSYQE-CTSWPSOHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 560.65, ALogP 5.83, HBA 5, HBD 4, PSA 118.47, QED 0.12
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H]1CCCC[C@H]1O
InChIKey: LIODGFAGDRQFRP-WMLDXEAASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 397.5, ALogP 3.51, HBA 7, HBD 4, PSA 99.17, QED 0.53
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cccc(Cc3ccccc3)c2)COc2ccccc21
InChIKey: IEZROSAHMNRZNO-FQEVSTJZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)-amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino-[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells measured for 50 mins by fluorescence polarization assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.45, ALogP 3.43, HBA 3, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): COc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(=O)[nH]2)cc1
InChIKey: BFBWMNRNXWQASW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.34, ALogP 1.85, HBA 6, HBD 1, PSA 81.39, QED 0.62
Compound (SMILES): Cn1nc(N2CCC3(CCN(C[C@H](O)c4ccc(-n5cnnn5)nn4)CC3)C2=O)ccc1=O
InChIKey: SCVLLEPVQFEUNE-HNNXBMFYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 452.48, ALogP -0.9, HBA 12, HBD 1, PSA 148.05, QED 0.52
Compound (SMILES): O=c1c2cc(F)c(NCCCN3CCOCC3)cc2nc2n1CC/C2=C\c1ccc(OCc2ccccc2)cc1O
InChIKey: OZLZEADRKCZEDT-JJIBRWJFSA-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 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 556.64, ALogP 4.9, HBA 8, HBD 2, PSA 88.85, QED 0.28
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(CCc2c(Cl)cc(Cl)cc2Cl)nc2ccc(N)cc12
InChIKey: BNNJGNNHXDITMC-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin)
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 508.93, ALogP 6.88, HBA 5, HBD 2, PSA 67.07, QED 0.28
Compound (SMILES): Cc1ccc2nc(-c3cccs3)c(N[C@@H](C)c3ccccc3)n2c1
InChIKey: LSWAAWVXXDMEEL-HNNXBMFYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 333.46, ALogP 5.54, HBA 4, HBD 1, PSA 29.33, QED 0.53
Compound (SMILES): CCCCCC[C@@]1(C)C(=O)O[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: RHBCOPQZNTWDSX-SMYCIYKASA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS thioster domain preincubated for 30 mins followed by 4-methylumbelliferyl heptanoate substrate addition measured every 5 mins for 60 mins by fluorescence assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 637.77, ALogP 4.72, HBA 8, HBD 3, PSA 149.13, QED 0.11
Compound (SMILES): CC(C)NCC(=O)c1nc2cc(F)ccc2[nH]1
InChIKey: XJBUYTYLXGHQSM-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed by H2O2 addition measured after 5 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 235.26, ALogP 1.88, HBA 3, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: PGSXLPDELYOSBW-IJERZTCISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 908.84, ALogP 3.85, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): O=C1CC(c2cccc3ccc(Cl)cc23)C(=O)N1
InChIKey: ASDZSOIHNZDMMA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.69, ALogP 2.62, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): C/N=c1\[nH]c2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(F)cc1
InChIKey: URPANXUHEDIZOO-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: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 303.3, ALogP 0.07, HBA 5, HBD 2, PSA 87.94, QED 0.7
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(Cl)c(Cl)c2)c1)C(=O)O
InChIKey: NGVFYNZEMJNEMI-VWLOTQADSA-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 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 642.43, ALogP 5.78, HBA 9, HBD 3, PSA 163.84, QED 0.09
Compound (SMILES): COc1cc(OC(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1-c1ccccc1
InChIKey: KSBOWCQXLJULOX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 528.48, ALogP 6.36, HBA 5, HBD 1, PSA 54.04, QED 0.33
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: LWLMZTXJGDQKFX-DVJBORBESA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 492.57, ALogP -0.35, HBA 7, HBD 6, PSA 187.92, QED 0.17
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3CO)n[nH]2)c1
InChIKey: QFADBQQWVFQUHB-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.47, ALogP 2.9, HBA 6, HBD 4, PSA 115.82, QED 0.35
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OS(C)(=O)=O)ccc12
InChIKey: OWTCBVNTDVEYML-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 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 279.27, ALogP 1.31, HBA 6, HBD 0, PSA 97.37, QED 0.61
Compound (SMILES): CC1(C)Oc2nc(C#Cc3ccccc3C(F)(F)F)ccc2-c2nc(-c3c(F)cccc3Cl)[nH]c21
InChIKey: ALLZJWVDQQKNTA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 497.88, ALogP 6.98, HBA 3, HBD 1, PSA 50.8, QED 0.23
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: HILQRGHXDPSDBM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 residues) expressed in baculovirus infected Sf9 cells using biotinylated NAD+ as substrate measured after 2 hrs
Measurement: IC50 = 0.2042 nM (pChEMBL 9.6899995803833)
Descriptors: MW 463.5, ALogP 4.29, HBA 5, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccccc3)c2)cc1
InChIKey: OFBAANPWBKUCSE-DQPVQCHKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 677.8, ALogP 6.77, HBA 9, HBD 1, PSA 134.3, QED 0.13
Compound (SMILES): CCCCc1cc(OC2CCN(CCCCNS(C)(=O)=O)CC2)c2ncccc2c1.Cl.Cl
InChIKey: KMXUGQJXXGUEJK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.62, ALogP 3.75, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): Cc1cc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl
InChIKey: XMSLRELXMCKGCB-XMMPIXPASA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.86, ALogP 4.74, HBA 2, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CCN1CCN(Cc2ccc(/C=C3\Oc4cc(OC)c(OC)cc4C3=O)cc2O)CC1
InChIKey: VCQZLWSJINDCMX-FMCGGJTJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain cortex homogenates using acetylthiocholine iodide as substrate in presence of BuChE inhibitor tetraisopropyl pyrophosphoramide measured after 15 mins by Ellman's method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 424.5, ALogP 3.16, HBA 7, HBD 1, PSA 71.47, QED 0.71
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)NC3CCS(=O)(=O)C3)c2)c1)c1ccccc1
InChIKey: QGKAPGNLHFHCIB-HCNQIRLPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells expressing TRE-LacZ construct assessed as inhibition of AP-1 mediated TRE-LacZ activity after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 596.66, ALogP 4.22, HBA 7, HBD 2, PSA 119.39, QED 0.3
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC(=O)N4CCN(c5ccc(F)cc5F)CC4)c3)nc2n(CCC)c1=O
InChIKey: HRVWZFHDPDQALB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 540.58, ALogP 2.2, HBA 9, HBD 1, PSA 114.05, QED 0.37
Compound (SMILES): CCCC(CCC)(c1ccc(OCCN(C)C)c(C)c1)c1ccc(O)c(O)c1
InChIKey: XTGBVNKIPPIXPB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at CMX-GAL4N fused human ERalpha expressed in HEK293 cells assessed as reduction in E2 induced response by luciferase reporter gene assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 385.55, ALogP 5.23, HBA 4, HBD 2, PSA 52.93, QED 0.55
Compound (SMILES): CN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1nc2ccccc2s1
InChIKey: MVAJTSXLFIXXAM-ATVHPVEESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at Gal4 fused full length human PPARgamma LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 411.51, ALogP 4.14, HBA 7, HBD 1, PSA 71.53, QED 0.62
Compound (SMILES): Cc1cc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cnc1N
InChIKey: GOJOFOPRSPSXBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human C-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system using after 1 hr AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 357.42, ALogP 0.5, HBA 9, HBD 1, PSA 102.52, QED 0.84
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(OCc4ccccc4)c3)S/C2=N\c2ccc(F)cc2)cc1
InChIKey: CUXHELYYYHJHDZ-HXGGSSIYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Mixed non-competitive inhibition of full length recombinant human PTP1B assessed as enzyme-substrate-inhibitor complex using pNPP as substrate by double reciprocal plot method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 538.6, ALogP 6.91, HBA 5, HBD 1, PSA 79.2, QED 0.25
Compound (SMILES): CC(=O)c1ccc(OCCCCCN2CCCCC2)cc1O
InChIKey: QBSNCKKOFOSUTR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 305.42, ALogP 3.63, HBA 4, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): N=C(N)c1ccc(N2CCCC2)nc1
InChIKey: ODFQDBVKPBIKBH-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 T (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD8
Assay: Binding affinity to N-terminally 6xHis-Smt3 tagged FANCL RING fused human Ube2T C86K/K91R/K95R mutant expressed in Escherichia coli by ITC method
Measurement: Kd = 550000 nM (pChEMBL 3.259999990463257)
Descriptors: MW 190.25, ALogP 0.97, HBA 3, HBD 2, PSA 66, QED 0.54
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(S(=O)(=O)NC(C)(C)C)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: OKJQKYSMNUJIEF-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 542.59, ALogP 1.48, HBA 7, HBD 3, PSA 139.36, QED 0.39
Compound (SMILES): COc1cccc(Nc2nc(-c3ccccn3)nc3ccccc23)c1
InChIKey: KUGQHLJFHASVHO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): Cc1ccc(-c2c(CCc3nc(C(=O)O)cs3)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: DSJWVGBLGBMBQJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 423.58, ALogP 4.96, HBA 5, HBD 2, PSA 89.1, QED 0.53
Compound (SMILES): COc1cc2ncnc(-n3nc(Nc4ccc(OC5CCCN(C)C5)cc4)nc3N)c2cc1OC
InChIKey: PCYJKTXTSLEFDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 476.54, ALogP 3.03, HBA 11, HBD 2, PSA 125.47, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc5c(c4)CCCC5)ccc2C)C3)ccc1C
InChIKey: RWYYJZHFNNXCOI-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 601.71, ALogP 6.67, HBA 6, HBD 3, PSA 119.56, QED 0.2
Compound (SMILES): COCC(NC(=O)N1CC(=O)Nc2cccnc21)c1ccc(OC(F)(F)F)cc1
InChIKey: TYKVIJVZIDLTAG-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 410.35, ALogP 2.84, HBA 5, HBD 2, PSA 92.79, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)OCCCO
InChIKey: MRCYEBFWAHTUFG-BFPMNZARSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 444.57, ALogP 5.59, HBA 4, HBD 2, PSA 66.76, QED 0.33
Compound (SMILES): Cc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)C(F)(F)F)sc2c1CCOC2
InChIKey: XFFOELBIIQXPCJ-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.39, ALogP 4.52, HBA 4, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3ncc(C=O)c3c2)CC1
InChIKey: NXGXODYDGLKSAM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 408.5, ALogP 3.14, HBA 7, HBD 0, PSA 59.31, QED 0.4
Compound (SMILES): CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-DLBZAZTESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)c1coc(S(N)(=O)=O)c1
InChIKey: HEDOCCQWZHDDJT-GMWHHOIESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins by spectrophotometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 542.65, ALogP 3.71, HBA 7, HBD 2, PSA 140.14, QED 0.56
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N(C)C3CCN(C)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: XJYUBWQEKFJNIY-VPUSJEBWSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 438.64, ALogP 4.19, HBA 4, HBD 0, PSA 12.96, QED 0.67
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc2ccccc2c1
InChIKey: UFBPXZDICOZREE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4 fused PPARgamma-Hinge-LBD expressed in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 4289 nM (pChEMBL 5.369999885559082)
Descriptors: MW 495.39, ALogP 7.29, HBA 4, HBD 1, PSA 68.29, QED 0.28
Compound (SMILES): Clc1ccc(CSc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: OTAZVDJVZRRSKT-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 302.79, ALogP 3.81, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nc5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: VZHPPMUSJZGRBR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 705.76, ALogP 7.77, HBA 9, HBD 1, PSA 107.81, QED 0.14
Compound (SMILES): COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: HYNBNUYQTQIHJK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 395.43, ALogP 2.9, HBA 4, HBD 1, PSA 75.29, QED 0.74
Compound (SMILES): O=c1[nH]c(-c2ccccc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: IKFBJGHQHMCZLK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.31, ALogP 1.84, HBA 5, HBD 1, PSA 72.16, QED 0.61
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5ccc(F)c(F)c5)ncnc43)C2)n1
InChIKey: ORKSQVXJLGIROJ-IYBDPMFKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.47, ALogP 3.55, HBA 7, HBD 2, PSA 97.62, QED 0.47
Compound (SMILES): CC(C)c1cc(C(=O)Nc2ccccc2F)no1
InChIKey: BCUFKBVCHFNTLU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 248.26, ALogP 3.19, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(S(C)(=O)=O)cn2)C3)ccc2c1COC2=O
InChIKey: MNRNPWKNUOBWBG-QFIPXVFZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 485.61, ALogP 2.49, HBA 8, HBD 1, PSA 100.04, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(OCCCn2c(C(=O)N3CCCCC3)cc3ccc(OCc4ccccc4C(=O)O)cc32)cc1
InChIKey: XOWXHFVXESDNAX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 568.71, ALogP 7.31, HBA 5, HBD 1, PSA 81, QED 0.2
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2ccccc21
InChIKey: HFHCEBAWIQEUHF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant human full length GST-tagged CDC25A expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 276.25, ALogP 2.88, HBA 4, HBD 0, PSA 64.35, QED 0.47
Compound (SMILES): COc1ccc(Cn2c(=O)n(CC3CC3)c(=O)c3c2nc2cc(OC)ccn23)cc1
InChIKey: MLOKIBAFJSXABW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 406.44, ALogP 2.29, HBA 8, HBD 0, PSA 79.76, QED 0.49
Compound (SMILES): COc1cc(COc2ccnc(Nc3ccc(C#N)cc3)n2)cc(OC)c1
InChIKey: NRHUWGOITVGOSF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 362.39, ALogP 3.69, HBA 7, HBD 1, PSA 89.29, QED 0.69
Compound (SMILES): [3H]C([3H])([3H])n1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CCC3)ncnc21
InChIKey: SHAVEYUXRBIMLA-BHTRQJOGSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01062
Assay: Binding affinity to PDE2A in rat striatal membranes after 30 mins by liquid scintillation counting method
Measurement: Kd = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 413.41, ALogP 3.66, HBA 7, HBD 0, PSA 64.66, QED 0.51
Compound (SMILES): CCOC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4ccc(Cl)c(C(=O)O)c4)N=C3C)o2)c1
InChIKey: IJBUZOLLAANVTC-UYRXBGFRSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 478.89, ALogP 5.28, HBA 6, HBD 1, PSA 109.41, QED 0.38
Compound (SMILES): CC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(CC(F)(F)F)cc1
InChIKey: WLVHUKYOBBZMCH-AWNIVKPZSA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 467.49, ALogP 5.92, HBA 3, HBD 2, PSA 60.77, QED 0.46
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)/C=C/c1ccccc1)C(=O)OCC
InChIKey: OKYXNXUZXACLPI-VEDUZIRPSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue cells assessed as induction of NF-kB transcriptional activity after 18 hrs by SEAP reporter gene assay
Measurement: EC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 537.61, ALogP 1.93, HBA 7, HBD 3, PSA 139.9, QED 0.23
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc(C(=O)NCCCCCNC(=O)c2ccc(Nc3ccc([N+](=O)[O-])c4nonc34)cc2)cc1
InChIKey: FUNUQSLTFGSOOJ-XQNSMLJCSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-Myc (353 to 437 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 631.7, ALogP 4.69, HBA 11, HBD 4, PSA 181.39, QED 0.06
Compound (SMILES): Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1ncnc2ccsc12
InChIKey: OSKJGTWPQZJJBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 487.64, ALogP 3.91, HBA 10, HBD 2, PSA 101.02, QED 0.44
Compound (SMILES): Cc1nn(-c2cncc([C@](C)(O)C(F)(F)F)c2)c2ccccc12
InChIKey: QZDITHIIKPAORB-HNNXBMFYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 321.3, ALogP 3.5, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: CGZLPKZNOXLMPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 486.98, ALogP 3.79, HBA 5, HBD 1, PSA 98.93, QED 0.59
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)cc1
InChIKey: JAYOLJZHJSKRPD-AABGKKOBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.49, ALogP 3.61, HBA 3, HBD 2, PSA 55.48, QED 0.65
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NCC1CCCCC1)c1nnnn1Cc1ccc(OCc2ccccc2Br)cc1
InChIKey: WVNSBUAKYBQBDP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 664, ALogP 7.16, HBA 7, HBD 3, PSA 117.95, QED 0.14
Compound (SMILES): Cn1nnc(O)c1C(=O)Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F
InChIKey: QOWIYOLJRSDENK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by DCIP oxidation based CoQ10 enzyme coupled assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 366.27, ALogP 3, HBA 5, HBD 2, PSA 80.04, QED 0.55
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CSc1nc2cc(OC)ccc2[nH]1
InChIKey: IJUGLVRJMCBFLF-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 385.45, ALogP 3.48, HBA 6, HBD 2, PSA 93.31, QED 0.48
Compound (SMILES): Nc1nc(-c2cccc(OCc3ccccc3)c2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: NIPHRKILHOHGBM-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): Nc1nc2c(ncn2CC(COCCP(=O)([O-])[O-])COCCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: RXMXNYDSGCZNHS-UHFFFAOYSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of N-terminal hexa-histidine-tagged human HGPRT using PRib-PP as substrate in presence of guanine by Hanes plot analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 455.3, ALogP -1.29, HBA 9, HBD 6, PSA 223.11, QED 0.16
Compound (SMILES): O=C(N/N=C/c1c(O)cc(O)cc1O)c1ccncc1
InChIKey: BSNHRQYFBSQEBM-VIZOYTHASA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Competitive inhibition of bovine xanthine oxidase using varying levels of xanthine as substrate preincubated for 10 mins followed by substrate addition measured for 15 mins by Lineweaver-Burk plot/Dixon plot analysis
Measurement: Ki = 15460 nM (pChEMBL 4.809999942779541)
Descriptors: MW 273.25, ALogP 0.96, HBA 6, HBD 4, PSA 115.04, QED 0.49
Compound (SMILES): COc1ccc(N(C)c2c(CCCCN)nc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: JAHODMSQJJFAQW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 556.65, ALogP 6.65, HBA 7, HBD 1, PSA 65.54, QED 0.16
Compound (SMILES): Cc1cc(C(=O)N2CCC(c3cc(-c4cnn(C)c4)cc(C)n3)C2)[nH]n1
InChIKey: VSXQHGDYMVKVRR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 350.43, ALogP 2.45, HBA 5, HBD 1, PSA 79.7, QED 0.79
Compound (SMILES): CCc1cnn2c(NCc3cccnc3)cc(-c3ccc(-c4ccc(C(N)=O)c(O)c4)cc3)nc12
InChIKey: WNWVPBYTBGVGSP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 464.53, ALogP 4.44, HBA 7, HBD 3, PSA 118.43, QED 0.33
Compound (SMILES): CSCC[C@H]1CNC(=N)N1CCc1cccnc1
InChIKey: NZWDXCAJFVMGQK-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 35590 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.4, ALogP 1.59, HBA 3, HBD 2, PSA 52.01, QED 0.82
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Br)cc1
InChIKey: ZGMVKWSJIKNYTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 655.41, ALogP 6.71, HBA 3, HBD 1, PSA 100.48, QED 0.19
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(Cl)c(-c3ccccc3)cc2c1
InChIKey: HTGMWRFSUOQSLW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused human RORgammat expressed in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by Dual-glo luciferase reporter gene assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 460.36, ALogP 6.23, HBA 4, HBD 1, PSA 50.94, QED 0.32
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JGYYGEYIQBZUCC-KDDAAVNISA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition measured after 4 hrs by ELISA method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 576.82, ALogP 7.11, HBA 3, HBD 4, PSA 102.42, QED 0.26
Compound (SMILES): NC(=O)c1cnc(N(CCc2ccccc2)[C@H]2CCCNC2)c2cc(-c3ccccc3)sc12
InChIKey: NEWBEAKFVLKLNW-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by patch clamp assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 456.62, ALogP 4.86, HBA 5, HBD 2, PSA 71.25, QED 0.42
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCN1CCN(C)CC1
InChIKey: KQNLDQREYSYGBI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 460.65, ALogP 2.59, HBA 7, HBD 2, PSA 66.82, QED 0.39
Compound (SMILES): COc1nn(C)c2nc(NC3COC3)nc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12
InChIKey: FQGCXPRXYAFAHH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.32, ALogP 2.29, HBA 9, HBD 2, PSA 120.26, QED 0.58
Compound (SMILES): O=C(CN(Cc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(F)cc1)NO
InChIKey: QTRWSJPTMDEQPM-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 382.37, ALogP 1.22, HBA 5, HBD 3, PSA 124.01, QED 0.49
Compound (SMILES): Cc1ccccc1Cc1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: SNDFGWRCVUJKHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 298.39, ALogP 1.1, HBA 6, HBD 1, PSA 71.17, QED 0.91
Compound (SMILES): O=C(CC1(c2cccc(Cl)c2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: LHUAVCJXAGUCCG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 375.9, ALogP 2.6, HBA 3, HBD 2, PSA 60.77, QED 0.85
Compound (SMILES): CC(=O)N1CCCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
InChIKey: FDLMAPIOZIFPBT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 446.96, ALogP 3.41, HBA 6, HBD 2, PSA 91.4, QED 0.71
Compound (SMILES): O=C(CC1(Cc2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: TUDXSLUOQMCPRD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 355.48, ALogP 2.24, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C
InChIKey: RLKXKYQXGFOZOX-ZPUWTGPISA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 4114.79