lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WURLUGOHHNWXHQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX by Amplex Red assay
Measurement: IC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 441.92, ALogP 5.9, HBA 7, HBD 0, PSA 72.37, QED 0.36
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cccc(C)c4)cs3)cc2)c1
InChIKey: VTFIMJUQHVSKLM-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 491.59, ALogP 5.37, HBA 6, HBD 2, PSA 105.23, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC1=O
InChIKey: AMGXBSWQDVKIIB-OHDSECNISA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1577.79
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3ccc(C(=O)NC4CCCCC4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: UYXXORQDDMDNGW-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 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 512.62, ALogP 3.79, HBA 7, HBD 3, PSA 118.61, QED 0.45
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3[nH]ccc23)c(=O)[nH]1
InChIKey: VDLPRZYGLJYESF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) by radiometric assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 441.49, ALogP 3.25, HBA 4, HBD 4, PSA 115.54, QED 0.34
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: IONVFRIQYMBCJN-PBSUYJRDSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 916.2, ALogP 5.97, HBA 13, HBD 4, PSA 198.59, QED 0.14
Compound (SMILES): COc1ccc2[nH]c(-c3cc(NC(=O)c4ccc(OC)c(Cl)c4)n[nH]3)nc2c1
InChIKey: BLWFHUVAIHCITA-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 397.82, ALogP 3.88, HBA 5, HBD 3, PSA 104.92, QED 0.47
Compound (SMILES): O=C(/C=C/C=C/c1ccc(O)c(O)c1)NCc1ccccc1
InChIKey: CVHRBNWEXRQPAE-REZHQCRGSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in rat liver homogenates using adrenaline as substrate and SAM as cofactor preincubated for 20 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 295.34, ALogP 2.98, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): N#Cc1ccc(N(CCc2ccc(OS(N)(=O)=O)c(Cl)c2)n2cnnc2)cc1
InChIKey: RGERCHAZCOJISO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 418.87, ALogP 1.9, HBA 8, HBD 1, PSA 127.13, QED 0.62
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1)S(=O)(=O)c1ccc(O)cc1
InChIKey: RPAJISVBTPHRRX-TZRRMPRUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 96850 nM (pChEMBL 4.010000228881836)
Descriptors: MW 489.64, ALogP 1.88, HBA 6, HBD 4, PSA 118.97, QED 0.38
Compound (SMILES): Cc1ncsc1-c1cc(F)c(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1F
InChIKey: WOOISNCINOQPHV-QGCDCVKKSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 559.64, ALogP 2.81, HBA 7, HBD 3, PSA 135.42, QED 0.48
Compound (SMILES): Nc1nc2cc(-c3nn(CCCC(=O)OCCOCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c4ncnc(N)c34)ccc2o1
InChIKey: BAIHCABUCZDWNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4E-BP1 peptide as substrate incubated for 45 mins in presence of ATP by Lance Ultra assay
Measurement: IC50 = 7.02 nM (pChEMBL 8.149999618530273)
Descriptors: MW 665.65, ALogP 1.67, HBA 17, HBD 2, PSA 253.54, QED 0.1
Compound (SMILES): Cc1cc(Nc2nc(-c3ccccc3O)nc3cc(N4CCN(C)CC4)ccc23)n[nH]1
InChIKey: JZIOQOPJEWIKLM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant human Aurora A (1 to 403 residues) expressed in Escherichia coli using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 415.5, ALogP 3.53, HBA 7, HBD 3, PSA 93.2, QED 0.47
Compound (SMILES): Cc1ccc(SC2=CC(=O)c3cccc(O)c3C2=O)cc1
InChIKey: UTUVXACKBRZOOY-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 296.35, ALogP 3.76, HBA 4, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CSc1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5ccc(Br)cc5)cc34)C2)cc1
InChIKey: KAPQCHJAWKAAKT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 537.49, ALogP 4.83, HBA 7, HBD 1, PSA 75.94, QED 0.36
Compound (SMILES): CCCNC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1CCC
InChIKey: KTKFZOKAGMJKJV-CJZSUQAOSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 587.58, ALogP 3.28, HBA 12, HBD 5, PSA 194.22, QED 0.23
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCc4cccnc43)cc2)[C@H]1NC(C)=O
InChIKey: AKJFTNAICZEDCK-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) 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 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 492.62, ALogP 3.73, HBA 6, HBD 3, PSA 103.79, QED 0.46
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NCC(C)(N)c3ccccc3)nc21
InChIKey: HQMGDAWDSVAUCD-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 442.45, ALogP 3.81, HBA 8, HBD 3, PSA 106.57, QED 0.42
Compound (SMILES): COc1ccc(-c2noc(-c3cccc(NC(=O)COc4cccc(C)c4)c3)n2)cc1
InChIKey: MZVOEMXHRHTJHP-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to His-tagged recombinant human TIM3 expressed in HEK293 cells assessed as dissociation constant by sensor chip immobilization based SPR analysis
Measurement: Kd = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 415.45, ALogP 4.74, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): CN1N=C(C(F)(F)F)C2C=C(C(=O)Nc3cccc(-c4nncn4C4CC4)c3)C(=O)NC21
InChIKey: MEXGQMMDCSHIKZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 445.41, ALogP 2.08, HBA 7, HBD 2, PSA 104.51, QED 0.7
Compound (SMILES): CC1(C)CN2C(CS/C(=N/[C@H]3CC[C@H](NC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)CC3)NC3CCCCC3)=CSC2=N1
InChIKey: UVUMYEWTXUMGPF-SQGBCOJXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to Nluc-CXCR4 (unknown origin) stably expressed in HEK293G cells using furimazine as substrate incubated for 1 hr followed by substrate addition by NanoBRET assay
Measurement: Kd = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 967.1
Compound (SMILES): Cc1ccc2cnn(CC(=O)N[C@H](c3ccc(F)cc3)C(C)C)c(=O)n12
InChIKey: HAMQCTLBOAEIOF-SFHVURJKSA-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 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 356.4, ALogP 2.46, HBA 5, HBD 1, PSA 68.4, QED 0.76
Compound (SMILES): CCC(=O)N(CC(C)N1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: DHKAUCIPZUXCJC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 = 275.2 nM (pChEMBL 6.559999942779541)
Descriptors: MW 352.48, ALogP 3.04, HBA 4, HBD 0, PSA 39.68, QED 0.8
Compound (SMILES): COc1ccccc1CN(C(=O)C[18F])c1cnccc1Oc1ccccc1
InChIKey: URGRRQZOQYNNQU-KVTPGWOSSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to rat TSPO receptor assessed as inhibition constant
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 366.39, ALogP 4.39, HBA 4, HBD 0, PSA 51.66, QED 0.62
Compound (SMILES): COc1ccc(CS(=O)(=O)CC2CCC(=O)NC2=O)cc1
InChIKey: XZEUGNZMXAQLHL-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 311.36, ALogP 0.66, HBA 5, HBD 1, PSA 89.54, QED 0.81
Compound (SMILES): O=C(O)/C=C/C(=O)N(c1ccc(Cl)cc1)C(C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1Cl
InChIKey: ABRURZQTWWTXMD-VAWYXSNFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 506.74, ALogP 6.38, HBA 3, HBD 1, PSA 74.68, QED 0.3
Compound (SMILES): O=C(O)CCCc1nnnn1CC(=O)COc1ccc(Oc2ccccc2)cc1
InChIKey: WISJAPMRSPNZDW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsome FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 60 mins by RP-HPLC analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 396.4, ALogP 2.52, HBA 8, HBD 1, PSA 116.43, QED 0.53
Compound (SMILES): CC(C)NC(=O)N(C)c1cnc2ccc(-c3ccc(OCCC4CCCN4C)nc3)cc2n1
InChIKey: TXCZVBBAPDGDRP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 448.57, ALogP 4.11, HBA 6, HBD 1, PSA 83.48, QED 0.59
Compound (SMILES): CCS(=O)(=O)n1cc(-c2ccnc(Nc3ccc4c(ccn4CCN(C)C)c3)n2)c2ccccc21
InChIKey: HSRPPABOWUCHNI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 488.62, ALogP 4.56, HBA 8, HBD 1, PSA 85.05, QED 0.34
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@H]1C[C@H](O)[C@@H](/C=C/CCCNCC23CC(F)(C2)C3)O1
InChIKey: AUSOVMFNPIUVRY-COEFMUNZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 12.75 nM (pChEMBL 7.889999866485596)
Descriptors: MW 480.38, ALogP 3.24, HBA 7, HBD 3, PSA 98.22, QED 0.4
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(N2CCCCC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIKey: HYXARSPXEMGVIU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 453.57, ALogP 3.37, HBA 7, HBD 1, PSA 97.19, QED 0.64
Compound (SMILES): Cc1c(OCc2nnc(SCc3cccc(CN4C[C@@H](O)C[C@H]4C(=O)O)c3)o2)cccc1-c1ccccc1
InChIKey: JFNHDFQRIPXMDQ-ZCYQVOJMSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 531.63, ALogP 4.94, HBA 8, HBD 2, PSA 108.92, QED 0.28
Compound (SMILES): COC(=O)NC[C@H]1CNC[C@H](N(C(=O)c2ccc(-n3nnc4cccnc43)cc2)c2ncccc2Cl)C1
InChIKey: PPOVOZJFXBLJJJ-VQIMIIECSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 520.98, ALogP 2.84, HBA 9, HBD 2, PSA 127.16, QED 0.4
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2C[C@@H]3C[C@H]2C[C@H]3O)s1
InChIKey: SKFJTPXOKXJBBH-IYVPYFHTSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 487.97, ALogP 3.76, HBA 9, HBD 2, PSA 119.35, QED 0.5
Compound (SMILES): COc1cccc(CN(C)CCCc2ccccc2)c1OCc1ccccc1
InChIKey: OELVLYQHNFSXET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.51, ALogP 5.34, HBA 3, HBD 0, PSA 21.7, QED 0.48
Compound (SMILES): O=C(NCc1cn2cc(CN3CCc4ccccc4C3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: ZFQJGQJTTPPRMA-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 87.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 464.53, ALogP 2.83, HBA 7, HBD 1, PSA 84.01, QED 0.43
Compound (SMILES): O=C(NCc1cn2cc(F)ccc2n1)c1cccc2[nH]ncc12
InChIKey: UITDBPOXGBNMKT-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 309.3, ALogP 2.28, HBA 4, HBD 2, PSA 75.08, QED 0.61
Compound (SMILES): CC(CN(C(=O)C1CC1)c1ccccn1)N1CCN(c2ccccc2)CC1
InChIKey: HLURNPXHLSBDDK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 364.49, ALogP 3.04, HBA 4, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): O=C(O)c1nccn1CCc1cccc(Cl)c1
InChIKey: LIQCBUNDGDNKDA-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.69, ALogP 2.48, HBA 3, HBD 1, PSA 55.12, QED 0.91
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1c1ccc(F)cc1
InChIKey: LCOMEARBCCICIH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 414.44, ALogP 3.63, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): [2H]C([2H])([2H])c1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)n1Cc1ccccc1C(F)(F)F
InChIKey: GFTZAKCFKZQRBD-FIBGUPNXSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 540.3, ALogP 6.18, HBA 5, HBD 2, PSA 84.22, QED 0.3
Compound (SMILES): O=c1cc(C(F)(F)F)ccn1-c1cccc(CN[C@H]2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: RECAHIAHRPPXFJ-LEWJYISDSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 206.6 nM (pChEMBL 6.679999828338623)
Descriptors: MW 481.52, ALogP 5.25, HBA 5, HBD 3, PSA 74.74, QED 0.35
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](O)[C@H]1O
InChIKey: QEHSLAPJVUIGFZ-XKLVTHTNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged recombinant SARS-CoV-2 nsp14 RNA cap N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins by filter binding assay based liquid scintillation counter analysis
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 511.54, ALogP -0.35, HBA 13, HBD 4, PSA 208.62, QED 0.16
Compound (SMILES): C[C@H]1C[C@@H](N)CN(c2ncnc3[nH]c(Cl)c(-c4cccc(CO)c4)c23)C1
InChIKey: LURPXFLMWSMKCY-SMDDNHRTSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length human recombinant HPK1 expressed in baculovirus-infected insect cells using 5-FAM-KRRALSSLRA-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 371.87, ALogP 2.94, HBA 5, HBD 3, PSA 91.06, QED 0.66
Compound (SMILES): O=C(O)C[C@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: NPZOIISFQXTCQN-RDTXWAMCSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Binding affinity to ACLY (unknown origin) assessed as inhibition constant
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 407.29, ALogP 3.53, HBA 4, HBD 4, PSA 115.06, QED 0.39
Compound (SMILES): CCn1c2ccc(CN(C)C)cc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: VUKCAXLVKPRBFB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 180.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 477.63, ALogP 4.6, HBA 5, HBD 1, PSA 71.41, QED 0.4
Compound (SMILES): NC(=O)CCn1cc(-c2ccc3ncnc(Nc4cc(O)c(F)cc4F)c3c2)nn1
InChIKey: MKVJEWXMOVKCHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf using magnesium acetate as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counter based kinase assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 411.37, ALogP 2.49, HBA 8, HBD 3, PSA 131.84, QED 0.44
Compound (SMILES): C[C@@H](c1ccccc1)n1cc(-c2cc(F)cc(F)c2)c(=O)[nH]c1=O
InChIKey: PDFBJEYJDVRNBX-NSHDSACASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to wild type c-MET (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 328.32, ALogP 3.09, HBA 3, HBD 1, PSA 54.86, QED 0.8
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: USOSQTLRHGHAMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (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 587.85, ALogP 5.64, HBA 6, HBD 2, PSA 124.47, QED 0.22
Compound (SMILES): O=C(NC1CCC1)c1ccc2nc(-c3cccc(NS(=O)(=O)NCCN4CCCCC4)c3)cn2c1
InChIKey: GPMTWAPXRJMXCC-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of recombinant C-terminal 6-His tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21 cells using H3K27cr as substrate incubated for 2 hrs by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.64, ALogP 3.02, HBA 6, HBD 3, PSA 107.84, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C[C@@H]2CCNC2)cc1
InChIKey: ITRYHWFFZPEDMA-UCGXPXSYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 20480 nM (pChEMBL 4.690000057220459)
Descriptors: MW 517.69, ALogP 2.43, HBA 6, HBD 3, PSA 107.97, QED 0.38
Compound (SMILES): O=C(NCc1cn2cc(CN3CCNCC3)ccc2n1)c1cccc2[nH]ncc12
InChIKey: HQOHCJSJVLUBHT-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 389.46, ALogP 1.55, HBA 6, HBD 3, PSA 90.35, QED 0.48
Compound (SMILES): COc1cc(OC)cc(-c2cncc(CN(C)CCN)c2)c1
InChIKey: RHLDXAFWYAJNEA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 2.16, HBA 5, HBD 1, PSA 60.61, QED 0.85
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3nncs3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: VUJCTGMIFAJYME-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.29, ALogP 3.56, HBA 8, HBD 2, PSA 110, QED 0.49
Compound (SMILES): Oc1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1
InChIKey: VBTNQPDDXPWSIM-UHFFFAOYSA-N
Target: Secretin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47872
Assay: Positive allosteric modulation of SCTR (unknown origin) overexpressed in CHO cells assessed as potentiation of SCT-induced cAMP production by measuring secretin EC50 at 100 uM incubated for 20 mins by Lance cAMP assay
Measurement: EC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 536.64, ALogP 6.56, HBA 9, HBD 2, PSA 97.56, QED 0.25
Compound (SMILES): NC(=O)c1nc(-c2cccc(C(=O)O)c2)nc2c1[nH]c(=O)n2-c1ccc(Cl)cc1
InChIKey: BOKDYKRCQHYKNA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 409.79, ALogP 2.23, HBA 6, HBD 3, PSA 143.96, QED 0.47
Compound (SMILES): COC(=O)c1nc(N)n(C(=O)c2ccccc2Cl)n1
InChIKey: ZYABCCCGDQOSAX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 280.67, ALogP 0.99, HBA 7, HBD 1, PSA 100.1, QED 0.82
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2Cl)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LZLTUDYFBGBMDX-RCCKNPSSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA I assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 5269 nM (pChEMBL 5.28000020980835)
Descriptors: MW 426.29, ALogP 2.83, HBA 6, HBD 2, PSA 117.22, QED 0.73
Compound (SMILES): N#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(N[C@H]2CCCN(C(=O)C3CC3)C2)n1
InChIKey: YHJXRSXZOCDBEA-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 496.4, ALogP 4.52, HBA 7, HBD 1, PSA 99.73, QED 0.54
Compound (SMILES): CCc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccnnc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: KZJQNYTUDOSWTD-BLKJFUMZSA-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 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 471.65, ALogP 5.45, HBA 5, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): Cc1cc(O)c(Cl)c(-c2ncc(Cn3ccc(=O)n(C)c3=O)s2)c1
InChIKey: DKGDUPBRUPYAHS-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 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 363.83, ALogP 2.39, HBA 7, HBD 1, PSA 77.12, QED 0.77
Compound (SMILES): CN(c1ccnc(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n1)c1cc(C(C)(C)C)n(C)n1
InChIKey: NRTPBRRHRRGKAX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 452.57, ALogP 5.56, HBA 7, HBD 2, PSA 87.55, QED 0.36
Compound (SMILES): CC[N+](CC)(CCCCCn1c(=O)cc(C)n(CCCn2c(C)cc(=O)n(C)c2=O)c1=O)Cc1ccccc1C(F)(F)F.[Br-]
InChIKey: LGUUDKYHNKTYOY-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 606.71, ALogP 3.82, HBA 8, HBD 0, PSA 88, QED 0.21
Compound (SMILES): CCN(c1ccc(OCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: QNZJRQWJRZTZQR-IVSMGQGBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 1020.28
Compound (SMILES): O=C1c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C(c2cccc(Oc3ccccc3)c2)N1Cc1ncco1
InChIKey: CPTFWGZOBRSYKH-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 505.49, ALogP 5.04, HBA 7, HBD 2, PSA 130.25, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(Oc6ccccc6)cc5)cc4)ccc3[nH]1)CC2
InChIKey: VTEOTYSQVUWMFF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 2143 nM (pChEMBL 5.670000076293945)
Descriptors: MW 623.71, ALogP 8.1, HBA 5, HBD 2, PSA 92.89, QED 0.18
Compound (SMILES): CCn1cc(-c2cc(Cn3ccnc3)cc3c2OCCN([C@H]2CCOc4ccc(OC)cc42)C3=O)c(C(F)(F)F)n1
InChIKey: GOVJZVCNGLOGNS-DEOSSOPVSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 6His-SUMO tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells incubated for 1 hr by TR-FRET assay
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 567.57, ALogP 5.2, HBA 8, HBD 0, PSA 83.64, QED 0.32
Compound (SMILES): O=C1CCC(CSc2ccc(Br)cc2)C(=O)N1
InChIKey: OEVFVTRIZJFTEW-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 314.2, ALogP 2.59, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): C[C@@H](CC(=O)O)c1ccc(OCc2cc(F)c3c(-c4cc(Cl)c(CO)c(Cl)c4)nn(C4CCCC4)c3c2)cc1
InChIKey: PSFVPDVRKIFGLA-KRWDZBQOSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 571.48, ALogP 7.91, HBA 5, HBD 2, PSA 84.58, QED 0.21
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(Br)cc4Cl)o3)[C@H]2SC1
InChIKey: YYPNBPDEMMBTQZ-DYESRHJHSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 = 12520 nM (pChEMBL 4.900000095367432)
Descriptors: MW 585.82, ALogP 3.19, HBA 8, HBD 2, PSA 135.38, QED 0.35
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(CO)c(F)c3)cc12
InChIKey: ZHOQUFGTKOHQBB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 362.41, ALogP 3.89, HBA 4, HBD 2, PSA 65.04, QED 0.57
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](OC2=CC(=O)c3cccc(O)c3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: CSKWWVYJAXDCIP-MWFZDGHISA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 520.44, ALogP 0.75, HBA 13, HBD 1, PSA 178.03, QED 0.39
Compound (SMILES): C/N=c1\nc(-c2ccccc2)n(-c2ccc(F)cc2)s1
InChIKey: FNAQJIAJGRQINU-BMRADRMJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length recombinant SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells using fluorogenic MCA-AVLQSGFR-Lys (Dnp)-Lys-NH2 substrate preincubated for 10 mins followed by substrate addition measured for 3.5 mins by FRET assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 285.35, ALogP 3.27, HBA 4, HBD 0, PSA 30.18, QED 0.71
Compound (SMILES): O=C1CCCC2=C1C(C1CCCC1)N(C(=O)CCl)c1ccc([N+](=O)[O-])cc1N2
InChIKey: VVLDJMIQLLXLFR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 403.87, ALogP 4.16, HBA 5, HBD 1, PSA 92.55, QED 0.46
Compound (SMILES): CC(=O)Nc1cc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)[nH]n2)ccc1O
InChIKey: JPMITQDJAKBHNZ-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.38, ALogP 2.87, HBA 5, HBD 5, PSA 135.79, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(N)cc4)ccc3[nH]1)CC2
InChIKey: FOBQUIJGWYLJGA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 1411 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.5, ALogP 4.63, HBA 4, HBD 2, PSA 80.58, QED 0.47
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc(OC)ccn2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: WOVSFNIGPCYAHR-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 462.47, ALogP 1.93, HBA 12, HBD 3, PSA 153.89, QED 0.35
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CN4CCCCC4)cc3OC)c12
InChIKey: GNKYIQNXYVQKOW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 423.57, ALogP 3.66, HBA 8, HBD 2, PSA 94.12, QED 0.51
Compound (SMILES): COc1ccc(/N=N/c2ccc(CCC(=O)Nc3ccccc3N)cc2)cc1
InChIKey: CJYWAZPLLBPPJQ-OCEACIFDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in dark by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 5.26, HBA 5, HBD 2, PSA 89.07, QED 0.44
Compound (SMILES): N[C@@H]1c2ccc(F)cc2CC12CCN(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2
InChIKey: HJCIFWGKPQAFPI-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 470.56, ALogP 3.81, HBA 7, HBD 2, PSA 99.85, QED 0.46
Compound (SMILES): N=C(N)Nc1ccc2c(c1)CCCCCCc1c(cccc1C(=O)N[C@@H](CC(=O)O)C(=O)O)OC2=O
InChIKey: CZDSYPDNMSDBKU-IBGZPJMESA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant enteropeptidase using 5FAM-Abu-Gly-Asp-Asp-Asp-Lys-Ile-Val-Gly-Gly-Lys(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence plate reader analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 496.52, ALogP 2.53, HBA 6, HBD 6, PSA 191.9, QED 0.15
Compound (SMILES): Cc1ncsc1C(CNC(=O)c1c(F)cccc1Cl)N1CCC(OCc2ccc(F)cc2)CC1
InChIKey: FFDIXSSLNPIQTO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: human P2X7 channel assay by automated patch-clamp: In order to directly monitor the block of P2X7 channel, an electrophysiological assay was developed and implemented on the QPatch16X automated electrophysiology instrument.HEK-293 cells expressing the P2X7 channels were cultured in modified EMEM.72 hours before experiment, 5 million cells were seeded onto T225 flasks. Just before the experiment cells were washed twice, detached from the flask with trypsin-EDTA, re-suspended in the suspension solution and placed on the QPatch 16x.The compounds (20 mM in a 100% DMSO) stored at −20° C. were prepared the day of the experiment (a first dilution 1:20 in 100% DMSO to prepare a 1 mM stock solution, then a 1 microM solution in external solution+a serial dilution 1:10).The standard whole-cell voltage clamp experiments were performed at room temperature. For these experiments the multihole technology was used and the data were sampled at 2 KHz.The intracellular solution contained (mM) 135 CsF, 10 NaCl, 1 EGTA, 10 HEPES, (pH 7.2 with CsOH) whereas the extracellular contained (mM) 145 NaCl, 4 KCl, 0.5 MgCl2, 1 CaCl2, 10 HEPES, 10 Glc (pH 7.4 with NaOH).After establishment of the seal and the passage in the whole cell configuration, the cells were held at −80 mV. The P2XR7 current was evoked by applying 100 microM of BzATP alone (4 times) and then in the presence increasing concentrations of the compound under investigation (1, 10, 100 and 1000 nM).The pre-incubation periods 5 to 8 contain increasing concentrations of the compound of interest (1, 10, 100 and 1000 nM), as illustrated in FIGURE.The maximal inward current evoked by BzATP in absence or presence of increasing concentrations of the compounds under investigation was measured and normalized. The potential modulatory effect was measured as % of control and as IC50 determined fitting the dose-response curves data with the following equation:Y=100/(1+10^((Log IC50-X)*HillSlope))where:X: log of concentrationY: normalized response, 100% down to 0%, decreasing as X increases.LogIC50: same log units as XHillSlope: slope factor or HS, unitless.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 506.02, ALogP 5.54, HBA 5, HBD 1, PSA 54.46, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1nccs1
InChIKey: SYYLZHIZBPBFPL-JTQLQIEISA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.35, ALogP 2.13, HBA 5, HBD 2, PSA 84.23, QED 0.88
Compound (SMILES): O=C(CN1C(=O)c2ccc(Br)c(F)c2C2(CC2)C1=O)Nc1ncc(Cl)cn1
InChIKey: BPUOQBSUKNNTBX-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production measured after 1 hrs by ELISA assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 453.66, ALogP 2.68, HBA 5, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3cnc4[nH]ccc4c3)ncc1N(C1CCOC1)C2=O
InChIKey: KYNSDXWTCCZETA-FXMQYSIJSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 406.45, ALogP 1.75, HBA 7, HBD 1, PSA 96.47, QED 0.69
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc4c(c3)CCO4)n(-c3ccnc(N[C@@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: SENNPTARPYDLDL-MUMRKEEXSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 499.58, ALogP 1.89, HBA 8, HBD 2, PSA 128.26, QED 0.53
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@@H]4CCC(=O)NC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: UWHASCJACBEQFV-GWUUAYQLSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 456.46, ALogP -1.57, HBA 11, HBD 5, PSA 182.44, QED 0.31
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3ccc4c(c3)OCO4)nc2N)cc1
InChIKey: YMXDGRDDZMPLGQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 471.48, ALogP 2.34, HBA 9, HBD 4, PSA 159.41, QED 0.31
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3CCCC3)cc2)[C@H]1NC(C)=O
InChIKey: VEIXEADYQCIQLV-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) 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 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 442.6, ALogP 4.3, HBA 4, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@@H]2Oc1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1
InChIKey: AWNXZAJGPSRCNR-VWLOTQADSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 451.53, ALogP 4.79, HBA 6, HBD 1, PSA 87.06, QED 0.48
Compound (SMILES): COc1cc2c(-c3ccccc3Cl)nc3c(c(CNCc4cccc(Oc5ccccc5)c4)nn3Cc3cccc(Cl)c3)c2cc1OC
InChIKey: AMWQFRVSXKSFDB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inverse agonist activity at human KOR expressed in human HTLA cells assessed as beta arrestin-2 recruitment by ONE-Glo luciferase assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 675.62, ALogP 9.71, HBA 7, HBD 1, PSA 70.43, QED 0.15
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccnc2C)s1
InChIKey: IIMIYHLORPQBKJ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.4, ALogP 2.87, HBA 7, HBD 1, PSA 89.89, QED 0.78
Compound (SMILES): Cc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3cc(NC(C)c4ccccn4)ccc23)cc1
InChIKey: GUNYGQDXNYUUNH-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 470.58, ALogP 6.47, HBA 5, HBD 1, PSA 70.71, QED 0.31