lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(N[C@H]1CNCC[C@@H]1c1ccc(F)c(F)c1)c1cc2c(s1)OCCn1ncc(Br)c1-2
InChIKey: QATIZTLQXHYBTO-KELGLJHESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 509.38, ALogP 3.92, HBA 6, HBD 2, PSA 68.18, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(CNc2n[nH]c3ccccc23)cc1
InChIKey: LUOKPFLAYVQTGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 4.43, HBA 3, HBD 3, PSA 69.81, QED 0.5
Compound (SMILES): CN1CCC[C@@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)C1
InChIKey: HMABXZUBNVAHQP-NPZWOMMPSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 456.51, ALogP -0.76, HBA 11, HBD 4, PSA 156.58, QED 0.4
Compound (SMILES): COc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(F)(C4)C2)C3)c1
InChIKey: VAFUNZGNQBZLLM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Inhibition of mouse P2X7 receptor in HEK cells by fluorescence based calcium influx assay
Measurement: IC50 = 1513 nM (pChEMBL 5.820000171661377)
Descriptors: MW 351.85, ALogP 4.39, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CC(C)Oc1ccc(Nc2nc(NCC3(N)CC3)nc3c2cnn3C)cc1
InChIKey: KAWSKCLXLLNRKU-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.46, ALogP 2.8, HBA 8, HBD 3, PSA 102.91, QED 0.59
Compound (SMILES): O=C(O)C1CCc2ccc(-c3cccc(Cl)c3-c3ccc4c(c3)CCO4)cc21
InChIKey: NPVSBHXNHWMUQN-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from FABP3 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 18080 nM (pChEMBL 4.739999771118164)
Descriptors: MW 390.87, ALogP 5.72, HBA 2, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): CCC(=O)N1CCCN(C(=O)C2CCCN(Cc3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)C2)CC1
InChIKey: DMRRTPHESRMGJC-COLOTUKFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 595.8, ALogP 5.38, HBA 4, HBD 2, PSA 84.99, QED 0.46
Compound (SMILES): Cl.N#Cc1c[nH]c2c(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12
InChIKey: AIZCSIIZADBJIH-VUCFCCPOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 5.46 nM (pChEMBL 8.260000228881836)
Descriptors: MW 510.59, ALogP 3.11, HBA 6, HBD 4, PSA 121.61, QED 0.43
Compound (SMILES): COc1cc(C(=O)O)cc2sc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C[C@H]3C)nc12
InChIKey: JPEHHEUXHNQIIX-CQSZACIVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GAL4-FXR-LBD expressed in HEK293T cells assessed as transcriptional activity measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 573.5, ALogP 6.55, HBA 8, HBD 1, PSA 91.93, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2nc(SCc3cccc(F)c3F)nc3[nH]nnc23)CC1
InChIKey: JMGVGOFDNGXOKB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.51, ALogP 3.38, HBA 8, HBD 1, PSA 100.13, QED 0.46
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(CC(=O)C3CCNCC3)s2)o1
InChIKey: YKCGAMRTHVAZHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 379.55, ALogP 3.83, HBA 7, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): Cn1ncc2c(NC3CCOCC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: IYNFTOQBKLVFRU-INIZCTEOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 367.46, ALogP 2.07, HBA 8, HBD 3, PSA 102.91, QED 0.61
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCNCCCF)cc2)N1CC1(F)COC1
InChIKey: YLMIRQFJCNZJGJ-NIYFSFCBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human ductal carcinoma breast cell line.
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 469.58, ALogP 4.57, HBA 4, HBD 2, PSA 49.52, QED 0.43
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cccnn5)CC4)ccc3C2=O)C(=O)N1
InChIKey: VRQQCYMOCZEDPK-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.49, ALogP 1.62, HBA 6, HBD 1, PSA 95.5, QED 0.76
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
InChIKey: SZVXUVSGDAOXRG-YMLRRHDESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction overexpressed in human HEK293T cells by flow cytometry analysis
Measurement: IC50 = 49.42 nM (pChEMBL 7.309999942779541)
Descriptors: MW 581.67, ALogP 1.69, HBA 10, HBD 5, PSA 151.63, QED 0.19
Compound (SMILES): COCCOCCOCCOc1ccc(-c2cc3c(N(C)Cc4cccc(C)c4)ncnc3[nH]2)cc1
InChIKey: HDUIQNARVJYUGR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 490.6, ALogP 4.63, HBA 7, HBD 1, PSA 81.73, QED 0.26
Compound (SMILES): Cn1c(=O)ccn(Cc2ncc(-c3cccc(O)c3)o2)c1=O
InChIKey: OPUCZOBNSZJLGD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.29, ALogP 0.96, HBA 7, HBD 1, PSA 90.26, QED 0.78
Compound (SMILES): Cc1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: YBWZCNHZSGYCJP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 366.53, ALogP 4.14, HBA 5, HBD 0, PSA 32.26, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)NCCNCCCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: BSPQSIKTEBNWHY-NRFANRHFSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q99MT6
Assay: Agonist activity at mouse succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 561.63, ALogP 3.66, HBA 8, HBD 5, PSA 176.43, QED 0.18
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(CNC4CCOCC4)cc3OC)c12
InChIKey: SXQIYABERPGIKO-SFHVURJKSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: EC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 484.61, ALogP 2.09, HBA 11, HBD 4, PSA 145.26, QED 0.3
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3ccc(OC)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: PJRMBRVJLVANRZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 417.47, ALogP 2.74, HBA 7, HBD 2, PSA 98.74, QED 0.63
Compound (SMILES): Clc1cccc(N2CCN(CCCOC3(c4ccccn4)CCOCC3)CC2)c1Cl
InChIKey: IHGIMVBWBWKDOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 450.41, ALogP 4.62, HBA 5, HBD 0, PSA 37.83, QED 0.58
Compound (SMILES): CCc1cc(Nc2ncc(C(F)(F)F)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CC(N(C)C)C2)CC1
InChIKey: XLCUIHVQDBWQHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 697.75, ALogP 5.96, HBA 11, HBD 2, PSA 111.64, QED 0.19
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(-c4cn[nH]c4)cc23)cc1
InChIKey: OVWQJFCDNGWNPP-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.45, ALogP 3.23, HBA 7, HBD 2, PSA 100.63, QED 0.57
Compound (SMILES): Cn1ncc2cc(C#CCN3CCC(Cc4ccccc4)CC3)ccc21
InChIKey: UHAINNSFIDRLQB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.47, ALogP 3.88, HBA 3, HBD 0, PSA 21.06, QED 0.67
Compound (SMILES): CCN(c1ccc(OCCCCCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: UCYFQJBSENISAF-RZLNUGDQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 1020.28
Compound (SMILES): O=C(CCCNc1cc(N2CCCCCC2)nc(-c2ccccn2)n1)NO
InChIKey: XDEHHKQXLFEWIM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1462 nM (pChEMBL 5.829999923706055)
Descriptors: MW 370.46, ALogP 2.62, HBA 7, HBD 3, PSA 103.27, QED 0.39
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccnn4C4CCCC4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: RFHIMTLASCGOTR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 606.13, ALogP 6.9, HBA 9, HBD 2, PSA 115.66, QED 0.18
Compound (SMILES): CC(=O)N[C@H]1C[C@H](Nc2cc(C(C)C)nc3ccnn23)C1
InChIKey: WDOIPKCSUUDRMZ-HAQNSBGRSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK1/Cyclin A preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 4275 nM (pChEMBL 5.369999885559082)
Descriptors: MW 287.37, ALogP 1.93, HBA 5, HBD 2, PSA 71.32, QED 0.9
Compound (SMILES): CN(C)C(=O)Oc1ccccc1C(=O)/C=C/c1ccc(F)cc1
InChIKey: DRLPKTSEZCLKPN-FMIVXFBMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 313.33, ALogP 3.78, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): C=C(C/C=C\C=C/CC/C=C/CN(C)C(=O)/C=C(\C)OC)c1nc(C[C@H](C)[C@@H]2CC[C@@H](C)C[C@H]2O)co1
InChIKey: SNYSRTBQBPQSCX-LIDYCQHCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 510.72, ALogP 6.51, HBA 5, HBD 1, PSA 75.8, QED 0.1
Compound (SMILES): CCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2cccc(Cl)c2)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: AJQDQXYTMUFRRF-MKYOLNSUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 610.58, ALogP 7.29, HBA 5, HBD 3, PSA 90.9, QED 0.26
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(NCC4CCNCC4)n3)cc2)COC1
InChIKey: DEVUBWQGQBWFHZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin)
Measurement: IC50 = 40.81 nM (pChEMBL 7.389999866485596)
Descriptors: MW 451.49, ALogP 4.07, HBA 7, HBD 3, PSA 80.33, QED 0.56
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4ccc(F)c(F)c4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: NAVCZBYGYNEESQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 106.9 nM (pChEMBL 6.96999979019165)
Descriptors: MW 594.03, ALogP 5.75, HBA 9, HBD 4, PSA 134.67, QED 0.18
Compound (SMILES): c1ccc(CC[Se][Se]CCc2ccccc2)cc1
InChIKey: FIUOKBUDUBAHJU-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Negative allosteric modulator activity at Escherichia coli TrxR using DTNB as substrate preincubated for 20 mins followed by substrate addition in presence of NADPH and measured after 60 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 368.24
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CCN)cc4ccccc43)CC2)CC1
InChIKey: MBGDNZAHCQVNRR-TYKWCNGQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 367.58, ALogP 4.99, HBA 3, HBD 1, PSA 34.19, QED 0.81
Compound (SMILES): C[C@](O)(Cn1nc(Cl)c2cc(F)ccc21)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: JVQWDYJXNUOECS-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 3006 nM (pChEMBL 5.519999980926514)
Descriptors: MW 441.77, ALogP 3.5, HBA 6, HBD 2, PSA 103.83, QED 0.6
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C(C)C)CC4)cc3OC)c12
InChIKey: IECNMGUTZUJUNE-FQEVSTJZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 496.66, ALogP 3.41, HBA 10, HBD 3, PSA 127.24, QED 0.37
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(OCCCCOc3ccc4c(c3)C=CN(C)C(=O)[C@@H]4C)ccc21
InChIKey: RZUVKPXJAZFJJR-WOJBJXKFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 460.57, ALogP 5.02, HBA 4, HBD 0, PSA 59.08, QED 0.54
Compound (SMILES): CCCNC(=O)CSc1nc(N[C@H](C)CO)c2nn[nH]c2n1
InChIKey: DQEAWWSJAAZUCT-SSDOTTSWSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.4, ALogP 0.16, HBA 8, HBD 4, PSA 128.71, QED 0.4
Compound (SMILES): COc1ccc(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1OCCOCCn1ccnc1[N+](=O)[O-]
InChIKey: KRHJQHMWPVTYCU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 = 1567 nM (pChEMBL 5.800000190734863)
Descriptors: MW 529.56, ALogP 4.59, HBA 11, HBD 1, PSA 131.39, QED 0.14
Compound (SMILES): CC[C@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: MFLKPCAUPXBTPC-CGYDICSFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.39, ALogP 1.48, HBA 6, HBD 3, PSA 86.61, QED 0.75
Compound (SMILES): Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)noc1-c1ccc(Cl)cc1F
InChIKey: FVQOEFCQCLPHPB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Stabilization of SMURF1 (unknown origin) assessed as decrease in auto-ubiquitination by measuring increase in protein level by cell-based assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 458.85, ALogP 4.63, HBA 6, HBD 1, PSA 82.06, QED 0.48
Compound (SMILES): COc1cc(-c2cnc3cc(N4CCOCC4)ccn23)cc(OC)c1C(=O)NCC(F)(F)F
InChIKey: INDWAJWLSOYKGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length human SIK2 using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 464.44, ALogP 3.15, HBA 7, HBD 1, PSA 77.33, QED 0.6
Compound (SMILES): CO[C@@H](C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O
InChIKey: AKDDFJQZKGAQEM-WLYDTMPLSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 peptide as substrate by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.61, ALogP 3.07, HBA 5, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): COc1ncc(-c2ccc3ncc(C#N)c(N4CCOCC4)c3c2)cc1NS(C)(=O)=O
InChIKey: SEBHGEYNGDJWAR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of full length His-tagged recombinant human P13Kgamma expressed in baculovirus incubated for 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 439.5, ALogP 2.39, HBA 8, HBD 1, PSA 117.44, QED 0.64
Compound (SMILES): COc1ccc(OCCCN(CCCCC2(O)CC2)CCCCC2(O)CC2)cc1
InChIKey: YQFLTVKADSIPSD-UHFFFAOYSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O55143
Assay: Activation of SERCA2a in mouse HL-1 cells assessed as increase in caffeine-induced calcium release incubated for 2 hrs by FLIPR Calcium 6 dye based caffeine assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 405.58, ALogP 4.16, HBA 5, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): C[C@](O)(Cn1cc([N+](=O)[O-])c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: IFNCWHABWKHOMP-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 450.35, ALogP 3.97, HBA 6, HBD 2, PSA 121.19, QED 0.35
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc3cccc(-c4ccccc4)c3[nH]2)COc2ccccc21
InChIKey: OWRZWTYYHCTHDB-FQEVSTJZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIPK1 (unknown origin)
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 411.46, ALogP 3.99, HBA 3, HBD 2, PSA 74.43, QED 0.54
Compound (SMILES): FC(F)Oc1cc(-n2cc(CNc3ccccn3)nn2)ccc1Cl
InChIKey: QVFZWKFTJHULNK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 351.74, ALogP 3.53, HBA 6, HBD 1, PSA 64.86, QED 0.74
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@@H](O)CNCCCc3ccccc3)cc2O1
InChIKey: IVTGESYDUUOLAY-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 383.49, ALogP 3.39, HBA 5, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCOC(=O)NC1CCN(C)CC1
InChIKey: GMUNBXUQWNCTNG-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as accumulation of Ub-GFP incubated for 6 hrs by confocal microscopic analysis
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 572.74, ALogP 4.92, HBA 9, HBD 1, PSA 94.4, QED 0.3
Compound (SMILES): O=C(NO)c1ccc(CN2CCN(c3ccnc(-c4ccc(N5CCOCC5)cc4)c3)CC2)cc1
InChIKey: KJIPHHREWQVMGN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 4.74 nM (pChEMBL 8.319999694824219)
Descriptors: MW 473.58, ALogP 3.03, HBA 7, HBD 2, PSA 81.17, QED 0.42
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCCN(C)CC3)CC2)n1
InChIKey: QKSKLXSTBONJJW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by microbeta scintillation counting analysis
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 426.57, ALogP 2.35, HBA 7, HBD 0, PSA 78.6, QED 0.73
Compound (SMILES): CC1(COc2cccc(Nc3ncc(C(F)(F)F)c(NCC4CCNCC4)n3)c2)COC1
InChIKey: MIJULQJPNQAZDF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin)
Measurement: IC50 = 22.36 nM (pChEMBL 7.650000095367432)
Descriptors: MW 451.49, ALogP 4.07, HBA 7, HBD 3, PSA 80.33, QED 0.56
Compound (SMILES): CC[N+](CC)(CCCCCn1c(=O)cc(C)n(CCCCCn2c(C)cc(=O)n(C)c2=O)c1=O)Cc1ccccc1C(F)(F)F.[Br-]
InChIKey: FWXWVEWQEFEFKR-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Perkin elmer based spectrophotometer analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 634.76, ALogP 4.6, HBA 8, HBD 0, PSA 88, QED 0.17
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CCC3(COC3)C2)cc1
InChIKey: RGJOLKSVPANWNM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.43, ALogP 3.67, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): S=C(Nc1cccc(Cl)c1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: ZNJIRQMCOQXGAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by FRET assay
Measurement: IC50 = 621.93 nM (pChEMBL 6.210000038146973)
Descriptors: MW 474.03, ALogP 5.39, HBA 4, HBD 1, PSA 44.29, QED 0.4
Compound (SMILES): O=c1c2c(O)c(O)c(O)cc2nc(-c2ccccc2)n1-c1ccccc1
InChIKey: PNPMYLKONYDRLR-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human Caspase 2 using fluorogenic substrate by FRET-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 3.17, HBA 6, HBD 3, PSA 95.58, QED 0.48
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCc4ccsc4C3)cc2)[C@H]1NC(C)=O
InChIKey: GLOMPKUONGHWLJ-ZWEKWIFMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 511.69, ALogP 4.26, HBA 6, HBD 3, PSA 90.9, QED 0.44
Compound (SMILES): COc1cc(C(C)C(=O)O)ccc1-c1ccc(Cl)c(Cl)c1
InChIKey: FARGFSRFOMSQQY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 325.19, ALogP 4.86, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CC(C)n1nc(CC(=O)Nc2ccncn2)c(=O)c2ccc(Br)cc21
InChIKey: LCKMCJXBTXOWLD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in TNF alpha level preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: EC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 402.25, ALogP 2.71, HBA 6, HBD 1, PSA 89.77, QED 0.73
Compound (SMILES): CCCC(C)n1ccc2c(C(=O)NCc3c4c(c(C)[nH]c3=O)CCCC4)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc21
InChIKey: AVERTXLMDDOWMV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by HTRF analysis
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 551.69, ALogP 5.65, HBA 5, HBD 3, PSA 104.68, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCn1c(=O)n(C)c3ccccc31)CC2
InChIKey: FKMMUKDTVNOKQD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 395.5, ALogP 3.2, HBA 6, HBD 0, PSA 48.63, QED 0.58
Compound (SMILES): Cc1c(OCCNCCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O
InChIKey: JMHAEPDWKOSCPH-RJYGXOMWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 500.59, ALogP 4.4, HBA 5, HBD 3, PSA 90.48, QED 0.34
Compound (SMILES): COC1(CN2CC[C@H](c3c(C)nn4cc(C(=O)NCC5CC5)ccc34)[C@@H](C)C2)CCOCC1
InChIKey: YXOIRFKEJPJYGP-AVRDEDQJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG assessed as inhibition constant by patch-clamp assay
Measurement: Ki = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 454.62, ALogP 3.4, HBA 6, HBD 1, PSA 68.1, QED 0.69
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2nccc3ncccc23)CC1)c1c(F)cccc1Cl
InChIKey: RQQPAHIQDMZMKL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Inhibition of mouse P2X7 receptor expressed in HEK293 cells incubated for 5 mins followed by Bz-ATP addition measured after 3 mins by fluorescence based assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 562.02, ALogP 5.83, HBA 7, HBD 1, PSA 80.24, QED 0.29
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: WWSHLNHEATVKBJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 600.6, ALogP 3.58, HBA 9, HBD 4, PSA 158.19, QED 0.18
Compound (SMILES): O=S(=O)(Oc1cccc(C(F)(F)F)c1)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: YBOGYVLQPXXUHI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 554.55, ALogP 5.46, HBA 7, HBD 1, PSA 90.65, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccc(OC(C)C)c(C#N)c3)c(Cl)c2)cc1
InChIKey: FITHLNWDMQDPRR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human Gal4-fused RORgamma expressed in HEK293T cells assessed as luciferase activity incubated for 16 to 20 hrs by Luciferase reporter gene assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 531.46, ALogP 6.29, HBA 5, HBD 1, PSA 96.26, QED 0.37
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(F)c(F)c1
InChIKey: OVJZYAJJOZIRCM-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 349.36, ALogP 2.61, HBA 5, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): Nc1ccc(Nc2nc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3scc(C4=CCCCC4)c3n2)cn1
InChIKey: YJLZNRXIUFCVFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 17204 nM (pChEMBL 4.760000228881836)
Descriptors: MW 547.71, ALogP 5.9, HBA 9, HBD 3, PSA 126.13, QED 0.26
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: VTERPBPEPKJZGO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma (182 to 505 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 534.51, ALogP 6.13, HBA 6, HBD 1, PSA 65.9, QED 0.38
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5cc(NC(=O)C6CC6)ncn5)cc24)CCCCC3)C1
InChIKey: WHHHELMURHCMDD-FERBBOLQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 5.75 nM (pChEMBL 8.239999771118164)
Descriptors: MW 442.57, ALogP 3.85, HBA 6, HBD 2, PSA 97.03, QED 0.6
Compound (SMILES): Nc1ccc2c(OCCOCCOc3cc(-c4ccccc4)cc4nc(N)ccc34)cccc2n1
InChIKey: DGZFAUSKFUFLAA-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of NOX-2 dependent superoxide generation in PMA-differentiated human PLB-985 cells incubated for 1 hr by WST-1 based assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 466.54, ALogP 5.09, HBA 7, HBD 2, PSA 105.51, QED 0.29
Compound (SMILES): COc1cc(-c2cnc(Nc3cc(N4CCN(CCO)CC4)nc(C)n3)s2)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: AZCVMDQKOWCQAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 577.63, ALogP 3.34, HBA 10, HBD 2, PSA 106.95, QED 0.42
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)c(C3CC3)c2)c1
InChIKey: IHPVERJAJFGVIH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 289.76, ALogP 3.47, HBA 2, HBD 0, PSA 36.17, QED 0.62
Compound (SMILES): NC(=O)c1ccn(-c2cccc(CN[C@H]3CCC[C@H](Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)c1
InChIKey: ZBKNTEIFLITACO-SFTDATJTSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by HTRF assay
Measurement: IC50 = 237.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 456.55, ALogP 3.33, HBA 6, HBD 4, PSA 117.83, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)nc1
InChIKey: YDHNVOCAWONJTO-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 478.3 nM (pChEMBL 6.320000171661377)
Descriptors: MW 463.87, ALogP 2.8, HBA 5, HBD 3, PSA 117.42, QED 0.64
Compound (SMILES): N[C@H]1CC[C@@H](Nc2nc(Nc3ccc4c(c3)CN(C(=O)CO)C4)ncc2C(F)(F)F)CC1
InChIKey: QOIKDVCHQYXCQL-GASCZTMLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 450.47, ALogP 2.76, HBA 7, HBD 4, PSA 116.4, QED 0.55
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2ccc(=O)[nH]c2c1)CC3
InChIKey: ULYBTXJNQXAQFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 418.49, ALogP 4.5, HBA 5, HBD 1, PSA 67.7, QED 0.45
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Nc1ccccc1
InChIKey: CCKDABRNCXXPNF-VXGBXAGGSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 259.27, ALogP 3.33, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)C2CC3OC2C(c2ccc(-n4ccnc4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: JXCUFSUBAFSBJL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 529.62, ALogP 4.5, HBA 7, HBD 1, PSA 93.89, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(Nc2nc(C3=CCCCC3)nc3c(C4=CCCCC4)csc23)cc1)N1CCCC1
InChIKey: JGWGKJURXOIDPO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 520.72, ALogP 7.13, HBA 6, HBD 1, PSA 75.19, QED 0.37
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc(C(C)(C)C)cc2)c(F)c1
InChIKey: QZRSHYQTGBBNPO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 300.37, ALogP 4.98, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-QVYJARAXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): CCOc1cccc2cc(CNCCCOc3ccc4ccc(=O)[nH]c4c3)oc12
InChIKey: KSDJMCCCOMZTOG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 392.45, ALogP 4.23, HBA 5, HBD 2, PSA 76.49, QED 0.42
Compound (SMILES): COc1cccc(CC2NC(=O)CN(Cc3ccccc3)C2=O)c1I
InChIKey: WDBIGXAHVZDOHO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.28, ALogP 2.37, HBA 3, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): COc1ccc2[nH]c(C(O)c3ccc(F)cc3)c(CCNC(C)=O)c2c1
InChIKey: QLGAOQBGGDUACO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor stably expressed in human HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 356.4, ALogP 3.08, HBA 3, HBD 3, PSA 74.35, QED 0.64
Compound (SMILES): CCc1ccc(-c2ccc(Oc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc2)cc1
InChIKey: FILFPYRLLAYZFP-SANMLTNESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 571.56, ALogP 5.12, HBA 8, HBD 3, PSA 154.61, QED 0.12
Compound (SMILES): Fc1cc(F)cc(CNc2cnc3[nH]cc(C4=CCCCC4)c3c2)c1
InChIKey: CNBFWEWIGARBIQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 2456 nM (pChEMBL 5.610000133514404)
Descriptors: MW 339.39, ALogP 5.41, HBA 2, HBD 2, PSA 40.71, QED 0.67
Compound (SMILES): C[C@H]1CCCCN1c1cc(-c2ccco2)nnc1N
InChIKey: MUWVADGBLNVINA-JTQLQIEISA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 258.32, ALogP 2.7, HBA 5, HBD 1, PSA 68.18, QED 0.9
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(N)=O)CCC3)c(F)c2)c1
InChIKey: KUMWUGIZWNDWBG-FIBGUPNXSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH by colorimetric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 372.37, ALogP 3.54, HBA 3, HBD 2, PSA 81.42, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CNc3n[nH]c4ccccc34)cc2)cc1
InChIKey: CYOBQZYYRHOFJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 4.44, HBA 4, HBD 3, PSA 79.04, QED 0.47
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(C3=CCOCC3)nc(N3C4CCC3COC4)n2)cn1
InChIKey: CMGYOUDTDJWTRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from N-terminal GST-fused truncated recombinant human mTOR (1360 to 2549 residues) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.43, ALogP 2.62, HBA 8, HBD 1, PSA 99.28, QED 0.81
Compound (SMILES): Cc1csc2c(NC(C)(C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: KVGLBDUQGYVHJR-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 514.5, ALogP 4.5, HBA 7, HBD 1, PSA 78.43, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(CNc2cnc3[nH]cc(-c4cccnc4)c3c2)c1
InChIKey: WPPYPSPZKNAEEZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 368.36, ALogP 5.26, HBA 3, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2cccnn2)cc1NCc1ccc(F)cc1
InChIKey: JQKBNXFGPDJRHZ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.4, ALogP 3.78, HBA 6, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3cc(-c4cccnc4Cl)sc23)cc1
InChIKey: GRYWYIJUYCGWKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 416.92, ALogP 4.55, HBA 7, HBD 1, PSA 84.84, QED 0.49
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)c(Br)c2)c1
InChIKey: WOTMQCDESBJWCA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 328.59, ALogP 3.36, HBA 2, HBD 0, PSA 36.17, QED 0.64