lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP) and test compounds in assay buffer (10 mM Tris-HCL pH 7.4, 10 mM MgCl2, 0.01% Tween-20 and 1.0 mM DTT). The reactions were initiated by the combination of bacterially expressed, GST-Xa-hAAK1 with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 μl of 35 mM EDTA buffer to each sample. The reactions were analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to EDTA quenched control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays are ATP, 22 μM; (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2, 1.5 μM; GST-Xa-hAAK1, 3.5 nM; and DMSO, 1.6%. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR3
Measurement: IC50 = 4206.59 nM (pChEMBL 5.380000114440918)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GLP1R
Measurement: IC50 = 3821.03 nM (pChEMBL 5.420000076293945)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR119
Measurement: IC50 = 3809.7 nM (pChEMBL 5.420000076293945)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183
Measurement: IC50 = 4978.79 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35
Measurement: IC50 = 4056.81 nM (pChEMBL 5.389999866485596)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65
Measurement: IC50 = 3901.26 nM (pChEMBL 5.409999847412109)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: S1PR1
Measurement: IC50 = 3897.54 nM (pChEMBL 5.409999847412109)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(F)(F)F)c(C#N)cc4F)cc3n2)CC1
InChIKey: WIQLQHJLURUMAP-HSZRJFAPSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of full length N-terminal GST fused human CDK9(1 to 372 residues)/ His- tagged CyclinT1 (1 to 726 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 473.47, ALogP 4.95, HBA 6, HBD 2, PSA 85.07, QED 0.52
Compound (SMILES): OCc1ccn(-c2ccc(Nc3cc4nc(OC5CCNCC5)ccc4cn3)c(F)c2)n1
InChIKey: DSHAIQLEQCKJIR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of full length N-terminal GST fused human CDK9(1 to 372 residues)/ His- tagged CyclinT1 (1 to 726 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 1966 nM (pChEMBL 5.710000038146973)
Descriptors: MW 434.48, ALogP 3.32, HBA 8, HBD 3, PSA 97.12, QED 0.43
Compound (SMILES): CCc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: QXVWBJROURLRIW-HSZRJFAPSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of full length N-terminal GST fused human CDK9(1 to 372 residues)/ His- tagged CyclinT1 (1 to 726 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 409.51, ALogP 4.02, HBA 6, HBD 2, PSA 74.17, QED 0.66
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: ULKYCGXHQIHCIJ-JFJPMHKVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1509.7
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: ULKYCGXHQIHCIJ-JFJPMHKVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1509.7
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: ULKYCGXHQIHCIJ-JFJPMHKVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1509.7
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: ULKYCGXHQIHCIJ-JFJPMHKVSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Antagonist activity at rat alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1509.7
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCc2cn(CCOc3ccc(Cn4c(-c5ccc(O)cc5)c(C)c5cc(O)ccc54)cc3)nn2)C(C)(C)C)cc1
InChIKey: UFNURRJEDMUSML-GMXZWJQUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 999.2, ALogP 7.08, HBA 15, HBD 5, PSA 215.42, QED 0.05
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5nnn(C(C)C)c5c4)n3)cc2oc1=O
InChIKey: HFCLVEWUMOPUHL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 525.57, ALogP 4.36, HBA 11, HBD 1, PSA 128.27, QED 0.25
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]ccc4c3N3CCC4(CCCNC4=O)CC3)ccc21
InChIKey: MRWUTTXEVGWLFR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.51, ALogP 3.61, HBA 5, HBD 2, PSA 78.84, QED 0.53
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@H]7CCC[C@@H](N(C)C)C(=O)N76)[nH]5)cc4)cc3)[nH]1)OCCO2)C(C)C
InChIKey: QDQIKOGMHYKXFS-LSSPBLELSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b NS5A infected in HuH-7-Luc/Neo-ET cells assessed as reduction in viral replication measured by Luciferase reporter gene assay
Measurement: EC50 = 0.298 nM (pChEMBL 9.529999732971191)
Descriptors: MW 764.93, ALogP 5.68, HBA 9, HBD 3, PSA 158.01, QED 0.2
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCN1CCN(c2ccccc2)CC1
InChIKey: YZAMKBRYPAAWFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 391.52, ALogP 3.67, HBA 4, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): Cc1cc(C)cc(-c2cncc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)c2N2CCC(N)CC2)c1
InChIKey: RQKXXCSUAYGIFF-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 465.52, ALogP 5.86, HBA 4, HBD 2, PSA 70.83, QED 0.4
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.O=C(O)/C=C\C(=O)O
InChIKey: ONDIZFZEFXZDQJ-QIFPAGTOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human VCaP cells after 48 hrs by Western blotting analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 242.28, ALogP 3.27, HBA 5, HBD 1, PSA 61.08, QED 0.84
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ccnc2[nH]c(-c3cnn(C)c3)nc12
InChIKey: LSFGIIFVORRZHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK Enzyme: Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; developed in-house) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT. 5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27° C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorilation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel. Switzerland).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 464.57, ALogP 5.88, HBA 5, HBD 2, PSA 88.49, QED 0.35
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3[N+](=O)[O-])n2)cc1
InChIKey: FEUMOHHKIQFLOI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 11.69 nM (pChEMBL 7.929999828338623)
Descriptors: MW 432.36, ALogP 4.25, HBA 7, HBD 3, PSA 122.08, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)CC(CC(=O)NO)c2ccc(Cl)cc2Cl)cc1
InChIKey: DBUPXDHQOWGVRW-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escherichia coli using SNAPtide as substrate preincubated with enzyme for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 381.26, ALogP 4.31, HBA 3, HBD 3, PSA 78.43, QED 0.52
Compound (SMILES): CC(C)C1(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)NC(=O)NC1=O
InChIKey: OXMNTQYJUROELB-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 392.89, ALogP 2, HBA 4, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): NC1CC1c1ccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)cc1
InChIKey: IRXNZDLBTXVBDW-STEQJIOHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal hexahistidine-tagged human LSD1 (1 to 852 amino acids) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate preincubated for 5 mins followed by substrate addition and measured for 30 mins by peroxidase-coupled method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 443.55, ALogP 3.39, HBA 4, HBD 3, PSA 93.45, QED 0.45
Compound (SMILES): COc1ccc(/C=C2/SC(NN3Cc4ccccc4N=C3c3ccccc3)=NC2=O)cc1
InChIKey: QTCLLFURTBBXDG-PXLXIMEGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 440.53, ALogP 4.76, HBA 6, HBD 1, PSA 66.29, QED 0.59
Compound (SMILES): CC1(C)[C@@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)C[C@H]1C(N)=O
InChIKey: NLJJDZMBYLCWHR-HOCLYGCPSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.42, ALogP 3.29, HBA 6, HBD 3, PSA 116.72, QED 0.66
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4scc(-c5ccccc5[N+](=O)[O-])c4n3)cc2)CC1
InChIKey: CXMIYUVIHGYZEH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 460.56, ALogP 5.15, HBA 8, HBD 1, PSA 87.43, QED 0.31
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4cc[nH]n4)c3)cc2C(F)(F)F)CC1
InChIKey: LNUVNIDFZPZCEP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 = 4725 nM (pChEMBL 5.329999923706055)
Descriptors: MW 514.55, ALogP 4.38, HBA 5, HBD 3, PSA 93.36, QED 0.44
Compound (SMILES): CC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3cc(F)c(C(F)(F)F)c(F)c3)ncc21
InChIKey: RVJUKAMPIGXJGM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 17627 nM (pChEMBL 4.75)
Descriptors: MW 456.42, ALogP 6.11, HBA 5, HBD 1, PSA 67.35, QED 0.56
Compound (SMILES): Cc1c(Br)c(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)nn1C
InChIKey: DYGHWEBOYBMJIT-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human PHD2 (181 to 426 residues) using DLDLEMLAPYIPMDDDFQL peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Q-TOF mass spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.59, ALogP 4.42, HBA 3, HBD 1, PSA 46.92, QED 0.82
Compound (SMILES): COc1cccc2c1CCN(Cc1ccc(C(=O)NO)cc1)CC2
InChIKey: YTXNHWRLATWZPO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 326.4, ALogP 2.42, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(OC4CCOCC4)c(=O)n3c2)c1
InChIKey: MYEBIWVRKOVGER-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 482.58, ALogP 3.41, HBA 9, HBD 1, PSA 86.56, QED 0.47
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)C2CCCC2)cc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: AYNIHSFTDJVNCV-MHZLTWQESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 687.13, ALogP 6.18, HBA 7, HBD 6, PSA 178.44, QED 0.1
Compound (SMILES): Nc1nc2cc(-c3nn(Cc4ccc(C(=O)NO)o4)c4ncnc(N)c34)ccc2o1
InChIKey: NASICKBJKLXWFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 406.36, ALogP 1.56, HBA 11, HBD 4, PSA 184.14, QED 0.25
Compound (SMILES): CCOc1cc2c(cc1OCC1CC1)C1CC(O)C(CC(C)C)CN1CC2
InChIKey: SSCKOUNISCECJE-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat brain incubated for 30 mins by liquid scintillation spectrometry analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 373.54, ALogP 4.2, HBA 4, HBD 1, PSA 41.93, QED 0.78
Compound (SMILES): COc1ccc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)cc1C(F)(F)F
InChIKey: CDDBPKQVHLKIDL-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 427.43, ALogP 4.49, HBA 4, HBD 1, PSA 68.45, QED 0.65
Compound (SMILES): c1ccc(CN2CCC(CCNc3cc4c(nn3)-c3ccccc3CCCC4)CC2)cc1
InChIKey: UZWZBMZTCGYLLF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic receptor M4 expressed in CHO cell membranes incubated for 3 hrs by radiometric scintillation counting analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 426.61, ALogP 5.74, HBA 4, HBD 1, PSA 41.05, QED 0.55
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnccc3C)cc2s1
InChIKey: QRZXAMJJSHRYFC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 81.45 nM (pChEMBL 7.090000152587891)
Descriptors: MW 283.36, ALogP 3.63, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C#N)c1
InChIKey: YDNGCXVICLTJOO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.5, ALogP 3.29, HBA 8, HBD 0, PSA 107.1, QED 0.62
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ncc1Cl
InChIKey: SZBKDKWXMUUFID-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 422.94, ALogP 2.48, HBA 6, HBD 5, PSA 111.2, QED 0.28
Compound (SMILES): COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)Nc1cccc(C)c1
InChIKey: LNYSWJDZPBEWNC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 442.47, ALogP 4.93, HBA 5, HBD 2, PSA 97.75, QED 0.42
Compound (SMILES): Cc1ccc(Nc2ncnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nc23)cc1
InChIKey: HJEKORQPEWQCDF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MKN2 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 424.51, ALogP 3.79, HBA 6, HBD 2, PSA 83.04, QED 0.52
Compound (SMILES): O=C(O)c1cccc(COc2cccc(Br)c2Cl)c1
InChIKey: NXSCIRNSUNWZFY-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 341.59, ALogP 4.38, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3cccc(Cl)c3)cccc21
InChIKey: VELMVRPOZLZKKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.95, ALogP 4.7, HBA 5, HBD 1, PSA 60.33, QED 0.4
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C2CCN2CCCCCOc2ccccc2-c2cnc1[nH]2
InChIKey: PBCOVJOHEGKJME-OWJIYDKWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2558 nM (pChEMBL 5.590000152587891)
Descriptors: MW 466.63, ALogP 4.8, HBA 5, HBD 2, PSA 87.32, QED 0.57
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(OC)cc3)n2)cc1
InChIKey: JZFDAXZSSBHTJX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 28.73 nM (pChEMBL 7.539999961853027)
Descriptors: MW 431.42, ALogP 4.22, HBA 6, HBD 3, PSA 88.17, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)c2ccn(Cn3cc([N+](=O)[O-])cn3)n2)cc1
InChIKey: XMMUVHJOMXLPNV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.32, ALogP 1.75, HBA 8, HBD 1, PSA 117.11, QED 0.54
Compound (SMILES): COc1ccc(C2OCC(=CCC/C(C)=C/CC/C(C)=C/CC[C@]3(C)CCc4c(C)c(O)c(CO)c(C)c4O3)CO2)cc1OC
InChIKey: BMCBIFNYGAIKGL-AWVBRANMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 620.83, ALogP 8.51, HBA 7, HBD 2, PSA 86.61, QED 0.22
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)[C@@H](O)[C@@H]1O
InChIKey: AGIKMOLYLSSZIM-VXXKDZQQSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 488.53, ALogP -0.31, HBA 11, HBD 4, PSA 182.55, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccn(Cn2cccn2)n1
InChIKey: LAAKYOVZHBOFEV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 346.19, ALogP 2.6, HBA 5, HBD 1, PSA 64.74, QED 0.79
Compound (SMILES): CCOc1cc2c(cc1OC)CCN1CC(CC(C)C)C(O)CC21
InChIKey: OOULYVRDYMQLSB-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat brain incubated for 30 mins by liquid scintillation spectrometry analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 333.47, ALogP 3.42, HBA 4, HBD 1, PSA 41.93, QED 0.9
Compound (SMILES): N#Cc1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: QFUJJJQNBFLSED-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.77, ALogP 5.51, HBA 5, HBD 2, PSA 73.63, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(O)C(C)Nc1ccc(C)cc1)C(C)C
InChIKey: ROFIGJOQOUHVEK-HANJPJGVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin)
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 634.78, ALogP 0.56, HBA 8, HBD 8, PSA 229.05, QED 0.11
Compound (SMILES): O=C1C(Cc2ccc(F)cc2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: CANWOYLEFOGDHZ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 344.39, ALogP 4.44, HBA 2, HBD 0, PSA 32.67, QED 0.69
Compound (SMILES): O=C(O)c1cc(Cl)c2c(c1)C(=O)c1ccccc1C2=O
InChIKey: WRJVLGUSGCVLDE-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 286.67, ALogP 2.81, HBA 3, HBD 1, PSA 71.44, QED 0.75
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCCCC4)cc(-c4ccc(F)cc4)c3=O)cc2)c2c(N)ncnc21
InChIKey: LZHNGGOUJMOCJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 550.64, ALogP 6.02, HBA 7, HBD 2, PSA 107.83, QED 0.27
Compound (SMILES): [2H]c1ccc2c(N3C[C@@H](C)N4Cc5nc(N6C[C@H]7C[C@@H]6CN7)ccc5[C@H]4C3)ccc(C#N)c2n1
InChIKey: XUVVUMSWVNHLDH-UBBCZWIYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 expressed in HEK293-Blue cells assessed as inhibition of R848-induced NF-kappaB/AP-1 activation measured after 20 hrs using quanti-blue as substrate by SEAP reporter gene based spectrophotometry assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 437.55, ALogP 2.82, HBA 7, HBD 1, PSA 71.32, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)cnn2c1C
InChIKey: XQQVQQFTYJPMFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 437.87, ALogP 1.77, HBA 8, HBD 2, PSA 145.75, QED 0.58
Compound (SMILES): Cn1cc(-c2ccn3c(-c4ccc(-c5ccncc5)s4)cnc3c2)cn1
InChIKey: SMRUCMUVDGDVNS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 357.44, ALogP 4.53, HBA 6, HBD 0, PSA 48.01, QED 0.48
Compound (SMILES): Cn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOC[C@@H]4CO)nc32)cn1
InChIKey: IURVWZJAXQBDOE-ZDUSSCGKSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of casein kinase 1delta (unknown origin)
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 529.39, ALogP 2.54, HBA 11, HBD 3, PSA 134.83, QED 0.3
Compound (SMILES): Cn1ccc(-c2cc(C(=O)OCC(F)(F)F)ccn2)n1
InChIKey: TWBUILDKPBEMOR-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 285.23, ALogP 2.2, HBA 5, HBD 0, PSA 57.01, QED 0.81
Compound (SMILES): Cc1cc(-c2nc3c(Cl)cc(OCCN)cc3s2)c2ncn(C)c(=O)c2c1
InChIKey: MCPLOJMDSMGQSQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 400.89, ALogP 3.51, HBA 7, HBD 1, PSA 83.03, QED 0.57
Compound (SMILES): N#Cc1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: BZJZBTRIHLMVNA-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 413.51, ALogP 1.7, HBA 7, HBD 5, PSA 134.99, QED 0.27
Compound (SMILES): Cc1nc2ccc(NCc3cc(F)ccc3O)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: PYNUVSZRDABKAC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 433.87, ALogP 5.36, HBA 6, HBD 2, PSA 75.34, QED 0.4
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccc(Cl)cc1)N(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: MPZAHLIJIKNRPR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 530.11, ALogP 5.4, HBA 3, HBD 2, PSA 61.44, QED 0.37
Compound (SMILES): O=C(O)[C@]12CC[C@@]1(CCCB(O)O)CCN2
InChIKey: NSHBQGBITTZRSF-VHSXEESVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of ARG1 (unknown origin) assessed as reduction in thio-ornithine production using thioarginine as substrate by fluorimetric analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 227.07
Compound (SMILES): O=C(NC[C@@H](F)CO)c1cccc2c1CCN2c1ccnc(Cc2cc(F)c(F)c(F)c2)c1
InChIKey: SNVHKLCHCJQBLF-OAHLLOKOSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 459.44, ALogP 3.84, HBA 4, HBD 2, PSA 65.46, QED 0.42
Compound (SMILES): O=C(O)C1CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIKey: PYNZOSMHGRMUTM-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 401.35, ALogP 3.71, HBA 4, HBD 3, PSA 107.55, QED 0.47
Compound (SMILES): CNC(=O)c1cc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)ccc1F
InChIKey: NGLUKPLRVBADIM-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 404.45, ALogP 2.96, HBA 4, HBD 2, PSA 88.32, QED 0.68
Compound (SMILES): CCCCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1
InChIKey: BKUPRUCRWFKGOB-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 399.49, ALogP 5.17, HBA 4, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)N1S(C)(=O)=O
InChIKey: ALLRPIPLWLLBGX-CRICUBBOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein PGC1alpha from recombinant ERalpha (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.6, ALogP 3.74, HBA 4, HBD 1, PSA 65.64, QED 0.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](O)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: FYSYNCVDZVIZDU-XUFMKALWSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of 125I-glucagon from human GCGR expressed in HEK293 cells membranes incubated for 6 hrs by liquid scintillation counting method
Measurement: IC50 = 12.34 nM (pChEMBL 7.909999847412109)
Descriptors: MW 2986.32
Compound (SMILES): Cc1nc(-c2ccccc2C#N)n(O)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: GYZBLYOWWJNMBQ-QHCPKHFHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 18860 nM (pChEMBL 4.71999979019165)
Descriptors: MW 509.52, ALogP 3.65, HBA 7, HBD 4, PSA 157.34, QED 0.26
Compound (SMILES): CCCC(c1nc2ccc(Br)cc2c(=O)n1CC)N1CCC(NC)CC1
InChIKey: WAEGUHUSNCIBOV-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 421.38, ALogP 3.7, HBA 5, HBD 1, PSA 50.16, QED 0.77
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(OC2(C)C)[C@H](C)C[C@H](O)[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1
InChIKey: KPKOHRWPECEWRN-IATFNYHPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KB/VCR cells assessed as potentiation of vincristine-induced antiproliferative activity by measuring vincristine IC50 at 2 uM measured after 72 hrs by CCK8 assay (Rvb = 0.51 uM)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 620.7, ALogP 4.29, HBA 10, HBD 1, PSA 134.66, QED 0.27
Compound (SMILES): Cc1c(-c2ccccc2)nc(N)c2nc3ccccc3n12
InChIKey: HNGIFJHVHFRNKY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human recombinant A2A receptor expressed in human HEK293 cell membrane preincubated for 5 mins and measured after 1.5 hrs by radioligand competition binding assay
Measurement: IC50 = 113.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 274.33, ALogP 3.44, HBA 4, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): COCCOc1cc2ncnc(Oc3ccc4ccccc4c3)c2cc1OCCOC
InChIKey: DYQGVCOKNVYGFR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 = 39230 nM (pChEMBL 4.409999847412109)
Descriptors: MW 420.47, ALogP 4.63, HBA 7, HBD 0, PSA 71.93, QED 0.35
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cccc(F)c3)ccc2O1
InChIKey: BZNAAMVHPZKHIZ-IBGZPJMESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 509.48, ALogP 5.33, HBA 4, HBD 1, PSA 83.91, QED 0.45
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccc(C(=O)c4ccccc4)cc3)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: OPBBWLSCZUIKQW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 580.1, ALogP 6.61, HBA 6, HBD 1, PSA 102.67, QED 0.17
Compound (SMILES): O=C(O)C1(C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cccc(Cl)c4F)ccc3O2)CCOCC1
InChIKey: LBJXFUCNFTZJLC-IBGZPJMESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 614.01, ALogP 6.39, HBA 5, HBD 1, PSA 93.14, QED 0.32
Compound (SMILES): O=C(O)CCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccc(Cl)cc2)n1
InChIKey: ODEYNERJHNRFHT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.67, ALogP 5.52, HBA 3, HBD 1, PSA 55.12, QED 0.62
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3Br)n2)cc1
InChIKey: KOFDWRLTLKILOG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 6.29 nM (pChEMBL 8.199999809265137)
Descriptors: MW 480.29, ALogP 4.97, HBA 5, HBD 3, PSA 78.94, QED 0.46
Compound (SMILES): CN1CCC(Oc2ncc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cn2)CC1
InChIKey: FETCXMHYNSCFGK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells cotransfected with ARE-LUC incubated for 20 to 24 hrs in presence of AR agonist R1881 by steady-glo luciferase reporter gene assay
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 517.54, ALogP 3.3, HBA 8, HBD 0, PSA 98.48, QED 0.57
Compound (SMILES): CCCCC1(c2cc(O)c3cc(CC)c(=O)oc3c2)CCCC1
InChIKey: BSDZEIVMUOTRCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 314.43, ALogP 5.06, HBA 3, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cc(F)cc(F)c2)[C@@H]1C
InChIKey: HBGLUUIVPXTNHF-YRVHBCJASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 588.61, ALogP 6.25, HBA 7, HBD 1, PSA 105.09, QED 0.26
Compound (SMILES): Fc1ccc(CNc2n[nH]c3cc(F)ccc23)cc1
InChIKey: LZVFCHQMDMABHE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 259.26, ALogP 3.45, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)cc2Cl)c1
InChIKey: PXHNPUIIITVOQE-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 297.14, ALogP 4.27, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): Cc1ccc(-c2cc(C(C)C)n(S(=O)(=O)Oc3ccccc3)n2)cc1
InChIKey: ZYPKEBWIJODVLK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 = 18070 nM (pChEMBL 4.739999771118164)
Descriptors: MW 356.45, ALogP 4.15, HBA 5, HBD 0, PSA 61.19, QED 0.69