lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: CGHHEBDKJZDTRQ-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 457.59, ALogP 6.5, HBA 3, HBD 1, PSA 32.7, QED 0.44
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCCC(C)C)c(C)c1
InChIKey: RAAYPQSYTIGFHT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalpha degradation by luciferase reporter gene assay
Measurement: EC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 382.59, ALogP 7.32, HBA 2, HBD 1, PSA 29.46, QED 0.47
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCn3cc(CN(Cc4ccccc4)Cc4cn(CCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)nn3)ccc12
InChIKey: KASMADNKKVWKFN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 797.87, ALogP 7.78, HBA 13, HBD 0, PSA 143.54, QED 0.09
Compound (SMILES): CC[C@@H]1C(=O)N(COC)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OC)nc2N1C1CCCC1
InChIKey: CPKXJSCSFMHODF-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of recombinant human GST-tagged PLK3 (58 to 340 residues) expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.65, ALogP 4.38, HBA 8, HBD 2, PSA 108.92, QED 0.5
Compound (SMILES): CN1CCC2(CC1)Cc1cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc1O2
InChIKey: VAFIUWXLNRDXHB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Biological Assay: Kinase activities were assayed using the Transcreener-Fluorecescence polarization platform (BelBrook Labs, Madison, Wis., USA) that measures amounts of the reaction product, ADP. The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over the course of a 90 min incubation, which resulted in 10-12% conversion of the starting ATP to ADP. Final IRAK4 assay conditions were 1.25 nM IRAK4; 125 uM ATP; 10 uM MgCl2; 125 uM peptide in reaction buffer (25 mM HEPES (pH7.4); 2 mM Dithiothreitol; 0.015% Brij-35; and 0.5% dimethyl sulfoxide. The IRAK1 activity was optimized similarly, yielding final assay conditions of 3 mM IRAK1; 62.5 uM ATP; 5 uM MgCl2, and 62.5 uM IRAK1 peptide in reaction buffer for 60 min.Assays of compounds for kinase inhibition were performed using inhibitors serially-diluted in dimethyl sulfoxide, which was accomplished with a LabCyte Echo 555 liquid dispenser. 384 well assay plates spotted with compound received 4 ul of a 2× substrate (ATP+peptide) mix in reaction buffer, followed by 4 ul of 2× enzyme diluted in reaction buffer. Reactions were halted at 60 (IRAK1) or 90 (IRAK4) min by addition of 6 ul of detection buffer, containing EDTA (40 nM final concentration), 0.95 ug of the ADP-binding antibody ADP2, ADP tracer (3 nM final concentration), and 25 uM HEPES. Following a 1 hr incubation, fluorescence polarization of the ADP2-antibody TRACER complex was read on a Tecan M1000 plate reader using a 635/20 excitation filter in combination with a 670/20 emission filter.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.53, ALogP 2.22, HBA 8, HBD 1, PSA 84.23, QED 0.66
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1cccnc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: NCANDHQUQRCDIG-SANMLTNESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 458.58, ALogP 5.9, HBA 4, HBD 1, PSA 45.59, QED 0.48
Compound (SMILES): CC(=O)N1CCCn2c1nc(C)c2-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: QHDSLCOANJPNLJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.52, ALogP 3.81, HBA 6, HBD 0, PSA 77.2, QED 0.49
Compound (SMILES): CCOc1ccc2nc3c(nc2c1)-c1ccccc1/C3=N/O
InChIKey: LFOJUDSZVVWDAJ-SILNSSARSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to human partial length JNK3 (V28 to Q422 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 291.31, ALogP 3.24, HBA 5, HBD 1, PSA 67.6, QED 0.45
Compound (SMILES): COc1nc(N[C@@H](C)c2cc3cc(Cl)c(F)cc3[nH]c2=O)ncc1C#N
InChIKey: UCQMQHNCVXBAFQ-QMMMGPOBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 373.78, ALogP 3.16, HBA 6, HBD 2, PSA 103.69, QED 0.73
Compound (SMILES): CCN1CC2(CCN(C(=O)c3cnn(-c4nn5cccc5c(=O)[nH]4)c3C)CC2)C1
InChIKey: WRHZNEVDSYLWSB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 395.47, ALogP 1.07, HBA 7, HBD 1, PSA 91.53, QED 0.72
Compound (SMILES): CN1CCN(c2nc(N)nc(COc3cccc(Cl)c3)n2)CC1
InChIKey: PGDKRINPWAQWOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 1 hr by radioligand binding assay
Measurement: Ki = 7505 nM (pChEMBL 5.119999885559082)
Descriptors: MW 334.81, ALogP 1.44, HBA 7, HBD 1, PSA 80.4, QED 0.91
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(F)cc1C(C)C
InChIKey: GQXLSCJXIKCMSX-PQHLKRTFSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 717.73, ALogP 5.42, HBA 8, HBD 4, PSA 184.71, QED 0.04
Compound (SMILES): COc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3ccc(C)cc3n2)s1
InChIKey: QNOCGGYTDYLFDK-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.54, ALogP 3.8, HBA 9, HBD 2, PSA 110.51, QED 0.34
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(OC)OC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: PEQCDRIPQUSLQV-DHIUTWEWSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 581.6, ALogP 4.08, HBA 9, HBD 3, PSA 156.64, QED 0.06
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cc3coc4ccccc34)ccc2Br)C1
InChIKey: FIYKACFXLSMUQR-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD1 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 477.38, ALogP 4.41, HBA 4, HBD 1, PSA 79.62, QED 0.59
Compound (SMILES): CCOP(=O)(OCC)N(C)CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
InChIKey: SAIXTBXXQWMWMW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298 residues)/cyclin A2 (1 to 432 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 628.67, ALogP 6.27, HBA 10, HBD 1, PSA 110.53, QED 0.18
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C[C@H]1CCCN1C[C@@H]1CO1
InChIKey: LXURGGKEOPHREO-DENIHFKCSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 441.54, ALogP 4.34, HBA 7, HBD 1, PSA 81.73, QED 0.43
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccnc(-c2ccc(C(=O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: YKYHLHSXUILBBM-WIYYLYMNSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 529.59, ALogP 2.87, HBA 8, HBD 4, PSA 171.05, QED 0.08
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2ccnc2C(N)=N1
InChIKey: PURBTYQRCRLUGF-FQEVSTJZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 389.39, ALogP 2.18, HBA 7, HBD 2, PSA 121.98, QED 0.71
Compound (SMILES): O=C(NCC1CCCC(F)(F)C1)c1c(Cl)ccc2nc(N3CC[C@@H](F)C3)ccc12
InChIKey: JWYYLBNLUIBSIN-ARLHGKGLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye and BzATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.88, ALogP 4.99, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC(C)(C)c1ccccc1
InChIKey: WWIMIFYGLUIOSA-XNFLFYSQSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 823.85, ALogP 3.88, HBA 11, HBD 7, PSA 280.21, QED 0.03
Compound (SMILES): Cc1c(C(=O)N2CCC(C#N)(c3ccccn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XRXYQPNDAUTLIT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 428.46, ALogP 1.61, HBA 8, HBD 1, PSA 124.97, QED 0.53
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cc3)ccc2F)Cn2cnc(C(F)F)c2C(N)=N1
InChIKey: VNTYARFSJRGDMJ-QFIPXVFZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.41, ALogP 3.72, HBA 6, HBD 2, PSA 109.09, QED 0.65
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIKey: YWVAPKXATJOMEM-XCVCLJGOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expressed in baculovirus infected sf9 insect cells by microscale thermophoresis assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.45, ALogP 1.43, HBA 9, HBD 5, PSA 195.32, QED 0.35
Compound (SMILES): COCCn1cc(Nc2cc(NCc3cccc(NC#N)c3)ncn2)cn1
InChIKey: NQGUIDPFSIJDQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 364.41, ALogP 2.57, HBA 9, HBD 3, PSA 112.71, QED 0.39
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CCC5)CC4)cn3)nccc12
InChIKey: FQYVJQRHNLIPIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of full length human KDM4B assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 0.25 uM 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 364.45, ALogP 2.48, HBA 6, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(OC)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: XCYAYGZSVGESNE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human biotinylated HN-Avi-MBPS-TCS-RORC2 (258 to 518 residues) assessed as recruitment of SRC-1-derived coactivator measured after 15 mins by FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 483.43, ALogP 4.63, HBA 4, HBD 1, PSA 72.47, QED 0.58
Compound (SMILES): N.N.N.N.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(CCCCC3)O[C@H]21
InChIKey: MYODNHHKQWEUOO-GLBHFFKESA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UR32
Assay: Antagonist activity at P2X3R in mouse TG sensory neurons assessed as inhibition of P2X3R agonist alpha,beta-meATP-induced current at -65 mV holding potential by whole cell voltage clamp method
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 587.31, ALogP 1.09, HBA 14, HBD 5, PSA 257.13, QED 0.27
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC1CC1CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: JQBHQHNVJCDNEL-ZCLRBYCSSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D4.4 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 433.56, ALogP 3.36, HBA 5, HBD 3, PSA 96.27, QED 0.53
Compound (SMILES): CN1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1
InChIKey: BQFISAUAZNJOEG-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 527.57, ALogP 5.27, HBA 7, HBD 1, PSA 84.15, QED 0.37
Compound (SMILES): COc1ccc(NC(=S)NNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: RBXHQVFVPFTMCX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 378.5, ALogP 4.44, HBA 4, HBD 3, PSA 58.21, QED 0.46
Compound (SMILES): COc1nc(N)nc2c1c(-c1ccc3oc(N)nc3c1)nn2C(C)C
InChIKey: UAOGXXRABSNPRZ-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 339.36, ALogP 2.39, HBA 9, HBD 2, PSA 130.9, QED 0.58
Compound (SMILES): Cc1ccc(N2CCN(c3cnc(N)nc3N)CC2)cc1
InChIKey: FPBBXZKCMRGUHI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: TBD: TBD
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 284.37, ALogP 1.28, HBA 6, HBD 2, PSA 84.3, QED 0.86
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)OC(C)(C)C)c2)o1
InChIKey: CAFLZHQAYGOKPU-HXUWFJFHSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 501.58, ALogP 3.75, HBA 7, HBD 3, PSA 138.18, QED 0.09
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cccc4c(C(=O)O)cccc24)C3=O)cc(C)c1Cl
InChIKey: RRWFCNKYNKGARG-HSZRJFAPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-labeled Bak peptide binding to Bcl-xL (unknown origin) after 0.5 hrs by fluorescence polarization assay
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 709.67, ALogP 9.67, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): CNCCNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: XGWXHMIKUSFVER-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of polyHis tagged full length recombinant PI3Kbeta (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 485.53, ALogP 2.8, HBA 9, HBD 4, PSA 154.53, QED 0.28
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)c3ccc(O)cc3)sc2n1
InChIKey: OIZBQYWDYBMWGF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation activity at rat M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 298.37, ALogP 3.43, HBA 5, HBD 2, PSA 76.21, QED 0.71
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: ASSZTGFDWPKORU-NIULTJEISA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 670.04, ALogP 6.74, HBA 4, HBD 1, PSA 91.75, QED 0.36
Compound (SMILES): O=C(c1ccc[nH]1)N1CCN(CCOc2cccnc2)CC1
InChIKey: IOPOIQNKSCJDRU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.36, ALogP 1.25, HBA 4, HBD 1, PSA 61.46, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)S(=O)(=O)NC3=O)cc1
InChIKey: YFCUDZKVJVWEAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 316.34, ALogP 1.68, HBA 4, HBD 2, PSA 92.34, QED 0.88
Compound (SMILES): CC(C)(Cc1nc(C(=O)NCc2ncccc2F)cs1)NCc1nc2ccccc2[nH]1
InChIKey: UTRSEQCOMKHCPH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 438.53, ALogP 3.59, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCCNC(C)=O)c(OC)n4)c3C)c2C)ccc1CNCCNC(C)=O
InChIKey: ZNRITEYTYHQVTF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1 stably expressed in human Jurkat T cells co-expressing NFAT-induced luciferase/human PDL1 stably expressed in CHOK1 cells co-expressing aAPC protein-protein interaction assessed as increase in NFAT signaling measured after 6 hrs by bio-glo luciferase reporter gene assay
Measurement: EC50 = 4214 nM (pChEMBL 5.380000114440918)
Descriptors: MW 684.84, ALogP 4.39, HBA 10, HBD 4, PSA 144.96, QED 0.11
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DZBWFCAKXXQUEV-DDYDKJNYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 0.2951 nM (pChEMBL 9.529999732971191)
Descriptors: MW 1887.23
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3cccc4ccccc34)o2)C1
InChIKey: LJBVJKRYRCGTBC-NBWFOSRTSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 377.44, ALogP 3.33, HBA 5, HBD 3, PSA 86.86, QED 0.45
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1cccc(Cl)c1.Cl
InChIKey: WMZQIFSWRNNLKA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 449.04, ALogP 6.52, HBA 2, HBD 1, PSA 32.34, QED 0.34
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MNZCTIYCDJTILS-QZUGYRSRSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 2870.52
Compound (SMILES): CC(=O)Nc1cccc(CCN2CCC3(CC2)CN(c2ccccc2)C(=O)[C@@H](C)O3)c1
InChIKey: GFMRIFXLIUPAFX-LJQANCHMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 421.54, ALogP 3.47, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(N[C@H]4CCOC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: MUONIRNLLGRCTP-SFHVURJKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at GAL4-VP16-fused DOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 3.64, HBA 7, HBD 1, PSA 76.31, QED 0.67
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(Oc3cccc(OC(F)(F)F)c3)ccc21
InChIKey: PWTMGKUYTSUJSG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) transfected in HEK293/TREx cells assessed as reduction of rise in intracellular Ca2+ concentration after 60 to 80 mins by Fluo4 cell-based fluorescence assay
Measurement: IC50 = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 500.47, ALogP 4.36, HBA 7, HBD 1, PSA 82.69, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1CC(=O)N(C(C)C)[C@H]1c1ccc(S(N)(=O)=O)cc1
InChIKey: DBXHVUXNNWVRKI-OCCSQVGLSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 542.9 nM (pChEMBL 6.260000228881836)
Descriptors: MW 340.4, ALogP 0.8, HBA 5, HBD 1, PSA 106.77, QED 0.82
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1F
InChIKey: DUDGAVKCHMPPHJ-QUFBTCJSSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 784.79, ALogP 4.16, HBA 11, HBD 5, PSA 240.11, QED 0.04
Compound (SMILES): Cn1cc(-c2cccc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
InChIKey: ZFLLYOVLKLVXCJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Diamine Oxidase (DAO) Selectivity Assay: ReagentsPromega ROS-Glo H2O2 Assay Kit, 50 ml. Cat No. G8821Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.Positive Control (Aminoguanidine):1 mM stock diluted to 1 to 0.0001 and 0.00003 mM in drug plate, resulting in a concentration of 3 to 0.001 and 0.0003 uM in the assay.DAO:DAO batch is obtained from Sigma Enzyme is reconstituted in sodium phosphate buffer at 10 mg/mLAssay Plates: 96 well white polystyrene, flat bottom plates: Fisher, Cat No. DPS-134-050AProcedure:1. Dilute 400 ul DAO enzyme in 4 mL Assay Buffer (enough for one plate). Add 40 ul DAO enzyme to all wells (excluding G+H 12, assay buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of Aminoguanidine down column 11 and to E+F 125. Add 0.5 μl DMSO (100% activity control) to C+D 126. Cover plate and incubate for 20 minutes at room temp on a plate shaker7. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final ConcnAssay Buffer 2 ml 3 ml —8.5M Cadaverine 23 μl 34.5 μl 97.8 mMH2O2 Substrate (1:80) 25 μl 37.5 μl 125 μM8. Add 10 μl Start Mix to all wells9. Incubate for 60 min at room temp on a plate shaker10. Prepare Detection Reagent: Volume Reagent 1 × plate 2 × plate Luciferin 5 ml 10 ml D-cysteine (1:100) 50 μl 100 μl Signal Enhancer (1:100) 50 μl 100 μl11. Add 50 μl Detection Regent to each well EXCEPT No Luciferin controls (A+B 12, add 50 μl assay buffer)12. Incubate for 20 min at room temp on a plate shaker, protected from light13. Measure luminescence using a plate reader (integration 500 ms)Values for the blank (no DAO controls) are subtracted from all samples. DMSO controls are set as 100% activity and samples are calculated as a % of the DMSO control. Data is plotted using Graphpad Prism software, and a non-linear regression line is calculated using a variable slope sigmoidal dose response equation.:Y=Bottom+(Top-Bottom)/(1+10{circumflex over ( )}((LogIC50−X)*HillSlope)).Where X is the logarithm of concentration and Y is the response. The IC50 is the concentration of the drug that produces a percentage control fluorescence value midway between the saturation and zero effect plateaus. Two independent assays are usually performed, and the mean IC50 is reported.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.43, ALogP 1.84, HBA 7, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: RBEMJOSHESYRDC-QHAWAJNXSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 588.61, ALogP 2.23, HBA 8, HBD 6, PSA 215.58, QED 0.05
Compound (SMILES): O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc(C(F)(F)F)cc1
InChIKey: GSJCUJROUCJGEH-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant full length human TrkB transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.35, ALogP 4.11, HBA 5, HBD 1, PSA 68.29, QED 0.69
Compound (SMILES): CNC(=O)c1cnc(Nc2ncccn2)cc1Nc1ccccc1C(N)=O
InChIKey: BJJPFHLLTKZPOQ-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 363.38, ALogP 1.82, HBA 7, HBD 4, PSA 134.92, QED 0.52
Compound (SMILES): Cc1c(C(=O)N2CC3CC(F)(F)C3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GLDUQCMUGJWBKK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 374.35, ALogP 1.24, HBA 6, HBD 1, PSA 88.29, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(-c4ccc(C(F)(F)F)cc4)nn3)cc2)cn1
InChIKey: GQWMMMAUWHLIBA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 383.38, ALogP 4.41, HBA 5, HBD 0, PSA 48.53, QED 0.52
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: AJPBXAOWMZHGEB-HMMYKYKNSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.4, ALogP 1.33, HBA 6, HBD 3, PSA 130.72, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(N2CCN(S(=O)(=O)Nc3ccc(SCCC(=O)Nc4ccccc4)cc3C(=O)O)CC2)cc1
InChIKey: STJXGZZMVAELRV-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal His6-tagged human Bcl-2 isoform 2 (1 to 34 residues and 92 to 202 residues with Bcl-xL sequence (35 to 50 residues) expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled FAM-Bid peptide based fluorescence polarization assay
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 596.78, ALogP 5.28, HBA 6, HBD 3, PSA 119.05, QED 0.27
Compound (SMILES): N#Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)sc2n1
InChIKey: NLPOCSCDDQNFKN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 442.5, ALogP 2.41, HBA 7, HBD 3, PSA 107.07, QED 0.56
Compound (SMILES): Cn1cc(-c2cc(C(=O)/N=c3\[nH]c4ccccc4n3CC(C)(C)O)ccn2)cn1
InChIKey: RBNXRNXSQJWDFU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged wild type EGFR expressed in baculovirus expression system assessed as decrease in phosphorylation of ULight-poly-GT using ULight-poly-GT as substrate incubated for 90 mins in presence of ATP by TR-FRET LANCE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.45, ALogP 2.28, HBA 6, HBD 2, PSA 101.09, QED 0.56
Compound (SMILES): Clc1cc(NCC2CC2)c2ncc(-c3ccc4[nH]ncc4c3)n2n1
InChIKey: FLFMYUGDCXTOQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) autophosphorylation at S724 after 25 mins in presence of ATP by dissociation-enhanced lanthanide fluorescence immunoassay
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 338.8, ALogP 3.75, HBA 5, HBD 2, PSA 70.9, QED 0.59
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1C[C@@H]1CC(c2ccccc2)=NO1
InChIKey: QLLBBQCCNWNGTJ-ZDUSSCGKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 342.38, ALogP 2.02, HBA 5, HBD 0, PSA 76.04, QED 0.86
Compound (SMILES): NCCCCN1CCCCCCOCc2cn(nn2)C[C@H]2O[C@H](CC1)[C@H](OCc1cccc3ccccc13)[C@@H](O)[C@H]2O
InChIKey: LEKCILPGRAKRAQ-KQLGDFJMSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR5 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 581.76, ALogP 3.03, HBA 10, HBD 3, PSA 128.12, QED 0.36
Compound (SMILES): CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: KUQWGLQLLVFLSM-ONAXAZCASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human Cathepsin K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 757.95, ALogP 3.9, HBA 9, HBD 3, PSA 180.52, QED 0.39
Compound (SMILES): CC[C@H](Nc1nc(N)ncc1C)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: HQFVEPZTMBPKDD-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1769 nM (pChEMBL 5.75)
Descriptors: MW 515.62, ALogP 4.24, HBA 9, HBD 4, PSA 148.05, QED 0.13
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc(-c3ccccn3)no2)cs1
InChIKey: IOMCGKRBBIZMQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 308.34, ALogP 1.51, HBA 7, HBD 1, PSA 111.97, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCC(N(C)C)CC4)cc3OC)ccc2N2CCCCC2)ccc1C
InChIKey: UAVSAGIAKWMDMK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human THP1 cells using H-Gly-Phe-AFC as substrate preincubated for 4 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 584.77, ALogP 6.58, HBA 8, HBD 2, PSA 82.2, QED 0.26
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2c(N3CCN(C4CCC4)CC3)cccc21
InChIKey: XERZUXOKZOACKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human recombinant dopamine D2 long receptor expressed in CHO-K1 cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 397.54, ALogP 3.11, HBA 4, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DMUCPCOXWVUTMX-VLSRZGDXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 3422.84
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1
InChIKey: LZBFCHWAVQXCHZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 610.52, ALogP 6.47, HBA 8, HBD 2, PSA 127.6, QED 0.21
Compound (SMILES): Cn1cncc1-c1c[nH]c2ccc(Br)cc12
InChIKey: NGEGVUWXHYDOQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human recombinant 5-HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting method
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 276.14, ALogP 3.33, HBA 2, HBD 1, PSA 33.61, QED 0.73
Compound (SMILES): C=CC(=O)Nc1ccc(CNc2cc(Nc3cnn(C)c3)ncn2)cc1
InChIKey: HYCWTWPTXCGCFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 349.4, ALogP 2.69, HBA 7, HBD 3, PSA 96.76, QED 0.57
Compound (SMILES): Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)NCC(F)(F)F)n2)cn1
InChIKey: CEDPCXUZXQKZKH-CHWSQXEVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 using fluorescence labeled peptide as substrate and using 1 mM ATP level by microfluidic based mobility shift assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 410.4, ALogP 1.88, HBA 7, HBD 2, PSA 91.21, QED 0.8
Compound (SMILES): COc1nc(N[C@@H](C)c2cc3cc(Cl)c(OC(C)C)cc3[nH]c2=O)ncc1C#N
InChIKey: PVBTVTWQUGLJJL-NSHDSACASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.87, ALogP 3.81, HBA 7, HBD 2, PSA 112.92, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc(N3CCC([C@H]4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1
InChIKey: UJGQDAMZVUNFBQ-VWLOTQADSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta measured after 1 hr by microplate reader analysis
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 413.5, ALogP 4.91, HBA 5, HBD 0, PSA 38.88, QED 0.48
Compound (SMILES): CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: IYHHRZBKXXKDDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0001492b DRD2
Measurement: Ki = 341.44 nM (pChEMBL 6.46999979019165)
Descriptors: MW 432.52, ALogP 2.49, HBA 7, HBD 2, PSA 119.38, QED 0.75
Compound (SMILES): CCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCC(F)(F)F)c1=O
InChIKey: NTYVAKNEYLJAPT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 15 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.45, ALogP 2.1, HBA 7, HBD 1, PSA 84.54, QED 0.8
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2CC2CCCOC2)cn(C)c1=O
InChIKey: ZMQWCRLGWAXEJK-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of BAZ2A (unknown origin) by TR-FRET assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 337.42, ALogP 3.14, HBA 5, HBD 0, PSA 49.05, QED 0.74
Compound (SMILES): O=C(CNC(=O)C(c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)CCC(F)(F)F)NC1CC1
InChIKey: DTLRWTWWBBABSY-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase using D31-POPC-HDL as substrate incubated for 2 hrs in presence of human serum by LC/MS analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 544.55, ALogP 3.3, HBA 7, HBD 2, PSA 118.12, QED 0.32
Compound (SMILES): Cl.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: DRHSWSSVIKDJME-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length unphosphorylated AKT1 (1 to 480 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 432.53, ALogP 5.07, HBA 6, HBD 2, PSA 95.64, QED 0.41
Compound (SMILES): CC(=O)Oc1c(C)cc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: IYCVIMNLFPKSNJ-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 1812 nM (pChEMBL 5.739999771118164)
Descriptors: MW 365.43, ALogP 3.6, HBA 5, HBD 0, PSA 55.84, QED 0.6