lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1ccc(Cl)cc1Cl
InChIKey: XJCXDJMNZIOJDP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 413.06, ALogP 4.19, HBA 4, HBD 2, PSA 83.56, QED 0.68
Compound (SMILES): COc1cccc(Nc2nc(-c3ccc(OC)c(OC)c3)nc3ccccc23)c1
InChIKey: KPNOBVTYTANSBF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured at 60 secs interval for 60 mins by fluorescence assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 387.44, ALogP 5.07, HBA 6, HBD 1, PSA 65.5, QED 0.5
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1ccc(F)cc1F
InChIKey: KYQNAAOATYKCJA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.15, ALogP 3.16, HBA 4, HBD 2, PSA 83.56, QED 0.73
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(NC(=O)Nc3ccccc3)cc12
InChIKey: GCZYPAPAACLUSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.43, ALogP 5.08, HBA 5, HBD 2, PSA 89.16, QED 0.41
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN2C(=O)N(OC(=O)N3CCOc4ccccc43)C(=O)C2C1
InChIKey: JXGBBECNJOFZQY-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of NOTUM in human SW620 cells conditioned medium assessed as preservation of Wnt3A activity pretreated for 1 hr followed by Wnt3A producing L-cell addition for 2 hrs and subsequent HEK393-STF cell addition and measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 470.87, ALogP 2.38, HBA 6, HBD 0, PSA 99.7, QED 0.62
Compound (SMILES): O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1)Nc1cccc(CN2CCCCC2)c1
InChIKey: YGXXXNQYDYUAKU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 = 102.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 581.12, ALogP 7.83, HBA 6, HBD 3, PSA 95.32, QED 0.16
Compound (SMILES): CC1CCn2nc(C(=O)N3CCC3)c(-c3ccc(Cl)cc3)c2O1.Cl
InChIKey: ZHWGBFULVXZPDN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of full length human PDE4C1
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 331.8, ALogP 3.22, HBA 4, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): COc1ccccc1[C@H]1SC[C@@H](C(=O)O)N1C(=O)c1ccc(-c2c(C)noc2C)cc1
InChIKey: KPRSLSKWHAJENP-PGRDOPGGSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 438.51, ALogP 4.31, HBA 6, HBD 1, PSA 92.87, QED 0.63
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: PFQVGYDPXWSPNS-PGMHBOJBSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.97, ALogP 5.25, HBA 5, HBD 0, PSA 51.13, QED 0.41
Compound (SMILES): CC(C)CC(=O)Nc1cc(C(=O)N[C@H]2CCCc3ccccc32)cc(-c2cccc(CN)c2)c1
InChIKey: ZHDSPGRQBMRBOL-MHZLTWQESA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant complement factor D catalytic domain (unknown origin) using Z-Lys-thiobenzyl as substrate pretreated for 1 hr followed by substrate addition by 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorescein probe based spectrofluorimetric thioesterolysis assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 455.6, ALogP 5.6, HBA 3, HBD 3, PSA 84.22, QED 0.43
Compound (SMILES): CCNC(=O)C1CCN(c2nnc(-n3cccc3CNc3ccc(C)cc3)s2)CC1
InChIKey: MPTILXYZFCMZHW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 424.57, ALogP 3.6, HBA 7, HBD 2, PSA 75.08, QED 0.61
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(C(=O)Nc5cccc(O)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: CKYACLUDESDZDP-KRWDZBQOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 520.55, ALogP 4.2, HBA 9, HBD 4, PSA 142.23, QED 0.26
Compound (SMILES): CCS(=O)(=O)N1CCC(CC(=O)Nc2cc(-c3cc(C#N)cnc3OC)cs2)CC1
InChIKey: LQLIXANKYCGIBG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 448.57, ALogP 3.08, HBA 7, HBD 1, PSA 112.39, QED 0.7
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: ZAJAKOFLUHRSSR-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 98.8 nM (pChEMBL 7)
Descriptors: MW 480.02, ALogP 3.89, HBA 7, HBD 3, PSA 127.07, QED 0.44
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCOc2ccc3cc(-c4ccc(Br)cc4)c(=O)oc3c2)nn1
InChIKey: LLSVLNUKTFNUBA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 643.63, ALogP 6.61, HBA 9, HBD 1, PSA 99.25, QED 0.1
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(OCc3ccccc3)c(Cl)c2)cc1
InChIKey: JBWYUAJWFOMLII-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human His6-tagged RORgammat LBD (264 to 518 residues) assessed as reduction in biotinylated RIP140 co-activator recruitment after 1hr by TR-FRET assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 444.94, ALogP 4.29, HBA 5, HBD 1, PSA 85.36, QED 0.56
Compound (SMILES): O=S1(=O)c2ccc(Oc3cncc(Cl)c3)c(C(F)F)c2C(O)C1(F)F
InChIKey: WGJHLXZAYOERQG-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 397.73, ALogP 3.88, HBA 5, HBD 1, PSA 76.49, QED 0.8
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NC4CC4)CC3)s2)cc1
InChIKey: CFYGCTDFNMTVRL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 436.59, ALogP 3.74, HBA 7, HBD 2, PSA 75.08, QED 0.59
Compound (SMILES): CNC(=O)CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: UTAMAXPWOHAKSY-JTQLQIEISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Phe107 to Pro449 residues) expressed in Escherichia coli using Ac-Pro-Leu-Gly-S-Leu-Leu-Gly-OEt as substrate after 1 hr measured at 1 min time interval for 30 mins by microplate photometric method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 345.33, ALogP -0.15, HBA 6, HBD 3, PSA 155.71, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN(C)C(C)C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1)C(N)=O
InChIKey: QCOPPCLMRKMEKM-WPMUBMLPSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to full length N-terminal His-tagged EED (unknown origin) expressed in Rosetta2 BL21(DE3)pLysS cells by ITC method
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 612.86, ALogP 2.65, HBA 6, HBD 5, PSA 145.66, QED 0.17
Compound (SMILES): O=C(Oc1ccc2oc(=O)ccc2c1)c1ccccc1
InChIKey: NJHPDRKAVBDARF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.25, ALogP 3.01, HBA 4, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)Nc4ccccc4N)CCC4(CCNCC4)C3)cc2)cc1
InChIKey: WERCOQZIQBLJPN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.69, ALogP 4.72, HBA 7, HBD 4, PSA 139.62, QED 0.31
Compound (SMILES): COc1ncccc1CN[C@H]1[C@H]2Cc3ccccc3[C@H]21.Cl
InChIKey: YFQQZGBDJKZUTB-CLUYDPBTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal His/GST-tagged LSD1 (172 to 852 residues) expressed in baculovirus infected insect cells using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 266.34, ALogP 2.52, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): Cn1ccc2c(F)c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)c3cnccc3N)ccc21
InChIKey: XWVKDMFNESFUQW-REWPJTCUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 443.48, ALogP 3.12, HBA 5, HBD 3, PSA 102.04, QED 0.45
Compound (SMILES): CCn1c(-c2ccccc2)nc2c(NC3CCC3)ncnc21
InChIKey: KZZKERCVUXYGNK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 293.37, ALogP 3.48, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1
InChIKey: HLESTJFKZRMHRR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 483.96, ALogP 6.84, HBA 5, HBD 3, PSA 92.08, QED 0.24
Compound (SMILES): CCCCC[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: CFJSILBSHHURSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 306.29
Compound (SMILES): Nc1nc(NCCCCCNC(=O)c2ccc(S(=O)(=O)F)cc2)nc2nc(-c3ccco3)nn12
InChIKey: IJFJBEYLUQTMCS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 human A2AR (1 to 316 residues) expressed in Pichia pastoris SMD1168 cell membranes incubated for 3 hrs
Measurement: Ki = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 488.51, ALogP 2.03, HBA 11, HBD 3, PSA 170.4, QED 0.22
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)cn1
InChIKey: GGMZFMQKFFREQV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 105.07 nM (pChEMBL 6.980000019073486)
Descriptors: MW 376.39, ALogP 4.66, HBA 3, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](Cc2ccccc2)C1
InChIKey: JJZIVRAYCISPKI-QGZVFWFLSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 373.48, ALogP 1.33, HBA 4, HBD 1, PSA 83.71, QED 0.88
Compound (SMILES): CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N4CCOCC4)cc3)C[C@@]21C
InChIKey: VPFJZDXODRIHHJ-GAXVQCDJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction in dexamethasone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 513.72, ALogP 6.2, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCCC3)cc2F)c1
InChIKey: UCLODDTXWGYADM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 527.62, ALogP 3.52, HBA 8, HBD 1, PSA 96.89, QED 0.48
Compound (SMILES): COC(=O)/C=C/c1cccc(CNC2=CC(=O)c3ncccc3C2=O)c1
InChIKey: WVMWPWPKVBYOLT-BQYQJAHWSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of NQO1 activity in human HeLaS3 cells incubated for 24 hrs measured every 20 secs for 5 mins
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 348.36, ALogP 2.32, HBA 6, HBD 1, PSA 85.36, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)cc1
InChIKey: KGDVHPZTXBPSIT-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11167
Assay: Antagonist activity at rat C-terminal 6His/Myc-tagged GLUT1 assessed as reduction in 2-[3H]deoxyglucose uptake measured after 6 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.54, ALogP 5.69, HBA 4, HBD 0, PSA 51.66, QED 0.3
Compound (SMILES): CCCc1ccncc1C#CCN.Cl.Cl
InChIKey: XEXZDSSTTXJSIT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 174.25, ALogP 1.34, HBA 2, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)C4CCOCC4)cc3)c2)n1
InChIKey: YHKNMRTVNOOALK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 506.63, ALogP 4.77, HBA 7, HBD 2, PSA 102.44, QED 0.32
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCc2ccccc2C1
InChIKey: DTHLDGSRKUGLTO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 337.81, ALogP 4.8, HBA 2, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1
InChIKey: WQPQTJFLCWWRJD-JTHBVZDNSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.95, ALogP 5.66, HBA 3, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): CC(C)(C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1
InChIKey: UDCHKWFFUPZXLN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.45, ALogP 4.58, HBA 3, HBD 3, PSA 84.22, QED 0.56
Compound (SMILES): Nc1ncnc2c1ncn2Cc1cn(-c2cccc(S(N)(=O)=O)c2)nn1
InChIKey: KCPNGIBYIWCOPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 655.3 nM (pChEMBL 6.179999828338623)
Descriptors: MW 371.39, ALogP -0.32, HBA 10, HBD 2, PSA 160.49, QED 0.49
Compound (SMILES): COc1cc(F)c(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1F
InChIKey: APUPLOWMTWVDLP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 357.28, ALogP 4.32, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2ccncc2)s1
InChIKey: NRGOUXRZEPWCRL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 267.36, ALogP 3.33, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): CCSc1c(C(=O)N2CCCC2)cnc2ccc(OCc3ccccc3)cc12
InChIKey: GBJDLSVCIIOWSX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of N-terminal deletion human NMT1 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 392.52, ALogP 5.16, HBA 4, HBD 0, PSA 42.43, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(Cl)c2)c(Br)c1
InChIKey: DEHILFOXGDHTTI-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 100 uL in the following configuration: 2 uL compound in 100% DMSO, 88 uL buffer with protein and probe and 10 uL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 nM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of compound, a buffer solution, consisting of 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 183 and 100 nM HIF-2Î± HIS TAG-PASB Domain, was made and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To the compounds, 88 uL of the buffer solution was then added, the plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 uL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2 hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.63, ALogP 4.44, HBA 3, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(F)cn3)cc21
InChIKey: CGGZHNVEWJZCQG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.37, ALogP 4.18, HBA 6, HBD 1, PSA 86.47, QED 0.53
Compound (SMILES): CN(CCCNC(=O)c1ccc(F)cc1)Cc1ccccc1
InChIKey: USTJOKQGVKRZCI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 300.38, ALogP 3.08, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)c2cc(C(C)C)c(O)cc2O)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: UZEIXJGKKRHVRP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK L1196M mutant (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 653.08, ALogP 5.78, HBA 10, HBD 6, PSA 174.8, QED 0.11
Compound (SMILES): C#CCNC1CCc2c(OCc3cccc(C)c3)cccc21
InChIKey: HHOZGJKGHMAUHE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 291.39, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCCCCCCC(=O)/N=C(\N)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: PPSYGIBMYYHSFN-QKNQBKEWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase H275Y mutant using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.6, ALogP 2.64, HBA 4, HBD 4, PSA 143.11, QED 0.19
Compound (SMILES): CS(=O)(=O)Nc1ccc(O)c2ccccc12
InChIKey: YIHVEMGCWOYDLG-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of KAT2B catalytic domain (492 to 658 residues) (unknown origin) using H-ARTKQTARKSTGGKAPRKQL-OH as substrate after 5 mins in presence of Ac-CoA by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 237.28, ALogP 1.92, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): O=C(c1c[nH]c(=O)[nH]1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: YXAKZFNPCBAXPR-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibition of Bacillus subtilis ErmC' methyltransferase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 341.29, ALogP 1.08, HBA 4, HBD 2, PSA 85.09, QED 0.86
Compound (SMILES): CCCSc1c(C(=O)OCC)cnc2ccc(OCc3ccccc3)cc12
InChIKey: AFVMQXUMVONYRH-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of N-terminal deletion human NMT1 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 381.5, ALogP 5.49, HBA 5, HBD 0, PSA 48.42, QED 0.38
Compound (SMILES): Oc1ccc(-c2cncn2Cc2cc3cc(F)ccc3[nH]2)cc1
InChIKey: PQEQVJRKWGMMKW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 1 hr
Measurement: IC50 = 83300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 307.33, ALogP 3.92, HBA 3, HBD 2, PSA 53.84, QED 0.6
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCCc2cccc(F)c2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: IBSWLQCAMPOWQZ-PWRODBHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 32520 nM (pChEMBL 4.489999771118164)
Descriptors: MW 405.51, ALogP 2.22, HBA 4, HBD 3, PSA 93.45, QED 0.59
Compound (SMILES): Cc1noc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(-c4cnco4)cc3)c2)n1
InChIKey: FRSGVKXWGOKXIQ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK2 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 453.48, ALogP 3.07, HBA 8, HBD 2, PSA 140.22, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cccs1
InChIKey: AKBPCJXSFLISFL-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase in presence of Escherichia coli type 1 NfsB nitroreductase
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 265.25, ALogP 2.01, HBA 6, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)ncc1-c1ccnc(C(F)(F)F)c1
InChIKey: ARCBKTZOKAIYLK-HNAYVOBHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate by LC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 486.5, ALogP 5.42, HBA 7, HBD 1, PSA 93.13, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)n1
InChIKey: ZHARSIGHGZRJLM-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 10.29 nM (pChEMBL 7.989999771118164)
Descriptors: MW 392.85, ALogP 5.17, HBA 3, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)Nc1c(Cl)cc(Cl)cc1Cl
InChIKey: ULAKHEUACVZLFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 371.42
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)O
InChIKey: ZAWWSYIDZKWRAI-MKUWRSTISA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of human pancreatic lipase using emulsified olive oil as substrate pretreated with substrate for 5 mins followed by enzyme addition and measured after 30 mins
Measurement: IC50 = 11750 nM (pChEMBL 4.929999828338623)
Descriptors: MW 318.46, ALogP 4.78, HBA 2, HBD 1, PSA 54.37, QED 0.45
Compound (SMILES): CC(C)(NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21)C(F)(F)F
InChIKey: OSPUFEQWYJESKT-IUCAKERBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.33, ALogP 1.63, HBA 5, HBD 1, PSA 86.75, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NO)CC4)cc3)n2)cc1
InChIKey: LDXHVMJUDUJYMQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant HDAC1 expressed in baculovirus expression system using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 482.57, ALogP 2.98, HBA 8, HBD 4, PSA 136.55, QED 0.3
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)N[C@@H]1CCCC[C@H]1O
InChIKey: QADIHDGYZDXXBY-JQYIIUTOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 564.71, ALogP 3.99, HBA 7, HBD 4, PSA 137.32, QED 0.23
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1cccc(-c3cn(CCC(=O)O)nn3)c1)C(=O)c1ncccc1C2=O
InChIKey: OKDKTUSDLRISGU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 472.41, ALogP 2.71, HBA 10, HBD 1, PSA 154.48, QED 0.29
Compound (SMILES): Nc1ccccc1NC(=O)C1(S(=O)(=O)c2ccccc2NC2CCCCC2)CCC2(CCNCC2)C1
InChIKey: DZFCLVHJGPGAKC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.7, ALogP 4.72, HBA 6, HBD 4, PSA 113.32, QED 0.42
Compound (SMILES): COc1ccc2c(OCc3nnc4sc(-c5ccc[nH]5)nn34)ccnc2c1
InChIKey: CXFZCYJLYMEVPT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET using KKKSPGEYVNIEFG as substrate preincubated for 20 mins followed by [gamma-33P]ATP addition and measured after 2 hrs by filter-binding assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 378.42, ALogP 3.32, HBA 8, HBD 1, PSA 90.22, QED 0.5
Compound (SMILES): OCC[C@@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: KNDFCMIZUQCXIF-LBHOTPKDSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 412.62, ALogP 4.1, HBA 4, HBD 1, PSA 35.94, QED 0.81
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIKey: KTVBVTNYECVIHP-XBRGCQBRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 462.7
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIKey: RGCODIYWIXHXEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 340.17, ALogP 2.29, HBA 6, HBD 1, PSA 80.24, QED 0.92
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccc(Cl)cc3)cc2oc1=O
InChIKey: BTUUFFFCLPDDTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.81, ALogP 3.73, HBA 6, HBD 0, PSA 82.81, QED 0.36
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(C(F)(F)F)cc3)nsc2C(F)(F)F)c(F)c1
InChIKey: JROIZJBXPOWHPO-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at PK-tagged human GPR120 long isoform expressed in CHOK1 cells co-expressing EA-tagged beta-arrestin assessed as beta-gal enzyme complex formation after 90 mins by enzyme fragment complementation assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 511.39, ALogP 6.72, HBA 4, HBD 1, PSA 59.42, QED 0.36
Compound (SMILES): CCCOc1ccc(NC(=O)NCc2cc(OCC)c(NS(C)(=O)=O)cc2OCC)cc1C(=O)OC
InChIKey: IZZJSWADFKQUIR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP using pNNP as substrate after 30 mins
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 523.61, ALogP 3.75, HBA 8, HBD 3, PSA 141.29, QED 0.34
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)Cn1cncn1)CC2)c1ccccc1
InChIKey: PAPPXQDTTZPULX-RQZHXJHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 520.55, ALogP 3.59, HBA 8, HBD 2, PSA 118.45, QED 0.29
Compound (SMILES): COc1ccc(Nc2nc(Cl)nc(N3CCN(c4cc(C)nc5ncnn45)CC3)n2)cc1
InChIKey: YHMGUHMAWJMHLB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 452.91, ALogP 2.35, HBA 11, HBD 1, PSA 109.49, QED 0.48
Compound (SMILES): N#Cc1c(C(F)(F)F)nc2cc[nH]c2c1N1CCC2(CCNC2=O)CC1
InChIKey: RDQFDDLBSCQJBB-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 363.34, ALogP 2.56, HBA 4, HBD 2, PSA 84.81, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc([Se]C2CCCCC2O)cc1
InChIKey: RLHADEWYOBUONX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 334.3
Compound (SMILES): CCOc1cccc(-c2ccc3cn[nH]c3c2)c1
InChIKey: HXDQEXAPXWRETP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human His-tagged FGFR2 cytoplasmic domain (403 to 822 residues) expressed in baculovirus expression system using Tyr 04 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 238.29, ALogP 3.63, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4cc(F)ccc43)nc2N1C1CCCC1
InChIKey: IXXVOBKEHRSFMP-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 5611 nM (pChEMBL 5.25)
Descriptors: MW 393.47, ALogP 4.06, HBA 5, HBD 0, PSA 54.26, QED 0.67
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1ccccc1
InChIKey: KIMBEFXEQQBWQW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 344.17, ALogP 2.88, HBA 4, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): COc1cc(/C=N/c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2cccc(OC)c2)cc(OC)c1
InChIKey: SWBPCPSLZCXUEC-ZCTHSVRISA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 541.61, ALogP 5.63, HBA 10, HBD 1, PSA 99.56, QED 0.26
Compound (SMILES): CN(CCNC(=O)c1ccc(C#N)cc1)Cc1ccccc1
InChIKey: YMUGOAUDWIAQBS-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 293.37, ALogP 2.42, HBA 3, HBD 1, PSA 56.13, QED 0.89
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(O)c([N+](=O)[O-])c3)c3ccccc3n2)cc1OC
InChIKey: ZSTHOJTUHRHLBS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.41, ALogP 4.67, HBA 8, HBD 2, PSA 119.64, QED 0.26
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)c(CN(C)C)cn2C)c1ccccc1
InChIKey: NGYZAUXCJZESQA-RQZHXJHFSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST tagged human PDGFRbeta (557 to 1106 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 480.57, ALogP 4.96, HBA 6, HBD 2, PSA 75.6, QED 0.3
Compound (SMILES): O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)C1CC1
InChIKey: UCESDNAOCAZCCC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 293.33, ALogP 3.28, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CCN(CC)Cc1cccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)c1
InChIKey: AHUJBJSHCSTRQK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 = 121.5 nM (pChEMBL 6.920000076293945)
Descriptors: MW 569.11, ALogP 7.68, HBA 6, HBD 3, PSA 95.32, QED 0.15
Compound (SMILES): CCOC(=O)NCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](CC)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CZSAZLBDMASFAT-OZQVOZFGSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) measured after 16 hrs in presence of CCF4-AM dye by cell-based GeneBlazer FRET assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 463.7, ALogP 5.39, HBA 4, HBD 3, PSA 78.79, QED 0.49
Compound (SMILES): CN(C)CCNC(=O)[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2ccccc2[nH]1
InChIKey: KXYMOVSEAHKZNO-TZIWHRDSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.49, ALogP 2.28, HBA 3, HBD 3, PSA 77.23, QED 0.6
Compound (SMILES): Cl.Cl.N=C(N)/N=C(\N)N1CCN(c2ccccc2Cl)CC1
InChIKey: TXRPBEBWAGQZIS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.76, ALogP 0.67, HBA 2, HBD 3, PSA 94.73, QED 0.52
Compound (SMILES): NC(=O)c1cc2ccc(Cl)cc2n1-c1cccc(CCC(=O)O)c1
InChIKey: SNHKROMVTCPFIM-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using HDL as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 342.78, ALogP 3.4, HBA 3, HBD 2, PSA 85.32, QED 0.74
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1ccc(C(F)(F)F)cc1)NNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FWQAQCOLMXNWFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 385.6 nM (pChEMBL 6.409999847412109)
Descriptors: MW 688.14, ALogP 3.85, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): Cc1cnc(-c2nc3ccc(-c4nc5c(C)ncc(C)n5n4)cc3[nH]2)s1
InChIKey: XYUBPZIQKORLBE-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cells using cGMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.43, ALogP 3.72, HBA 7, HBD 1, PSA 84.65, QED 0.52
Compound (SMILES): c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1nc2ccccc2s1
InChIKey: CLSOYTXEDRIKTJ-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using AMMC as substrate pretreated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.61, ALogP 3.87, HBA 6, HBD 1, PSA 44.29, QED 0.63
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)ccc2F)c2ccccc21
InChIKey: ZPFVRLPOKUADTB-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged EP300 (A1040 to G1161 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 340.31, ALogP 3.39, HBA 4, HBD 2, PSA 88.4, QED 0.76
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)c3cccc4ccn2c43)cc1
InChIKey: PACDSDNRKNFCMC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.49, ALogP 5.58, HBA 3, HBD 0, PSA 38.55, QED 0.41
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)ncn3)[C@@H](c3ccc(F)cc3)C2)c1
InChIKey: IFMKWVVOCUKZNP-CABCVRRESA-N
Target: Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P26572
Assay: Radioligand Binding Assay: Radioligand binding assays using recombinant CHO cell membranes expressing human GlyT1: Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 470.45, ALogP 2.64, HBA 7, HBD 1, PSA 93.01, QED 0.58
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccc(N4CCNCC4)nc3)cc2c1SCCC#N
InChIKey: BOXNSEIJTUHQDY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of N-terminal deletion human NMT1 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 477.59, ALogP 3.8, HBA 9, HBD 1, PSA 100.37, QED 0.28
Compound (SMILES): Cc1ncccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
InChIKey: IHKPYHLINVJCBZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 56900 nM (pChEMBL 4.25)
Descriptors: MW 280.33, ALogP 3.56, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Nc1nc(NCCc2cccs2)nc2sc(-c3ccco3)nc12
InChIKey: RRHRJWRWABRZLN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 343.44, ALogP 3.64, HBA 8, HBD 2, PSA 89.86, QED 0.57
Compound (SMILES): COc1cccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(C)c4)c3)c2)c1
InChIKey: HPLZFRVAJUDTTQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 457.53, ALogP 4.64, HBA 7, HBD 2, PSA 90.3, QED 0.38