lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)NC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)c1)NO
InChIKey: PRZBFAAXMYGVBG-UKTKYZJWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic RHKK(Ac) as substrate
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 520.54, ALogP 1.48, HBA 8, HBD 3, PSA 137.51, QED 0.27
Compound (SMILES): C#Cc1nc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c(C(N)=O)c4cnc(C)cn34)cc2n1C
InChIKey: IRVKEKGGXODNTP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 513.56, ALogP 4.83, HBA 8, HBD 1, PSA 113.22, QED 0.33
Compound (SMILES): O=C(O)c1ccc(Br)c(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: KVRYDVYUEQQJEC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of human PDHK3 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.09, ALogP 4.25, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: GRCHFZVPGXZICZ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 extracted from HEK293F cell membrane incubated for 1 hr in presence of NADPH by amplex red/horseradish peroxidase staining based clariostar-plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.6, ALogP 5.19, HBA 9, HBD 0, PSA 85.76, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(NC(=O)Nc3ccc(F)cc3)c2-c2ccccc2)cc1
InChIKey: QBHGUUZZUZWKFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 451.48, ALogP 3.97, HBA 5, HBD 3, PSA 119.11, QED 0.43
Compound (SMILES): N#Cc1ccc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: SODCLZGEPLWQEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 344.7 nM (pChEMBL 6.460000038146973)
Descriptors: MW 509.57, ALogP 1.94, HBA 7, HBD 3, PSA 176.45, QED 0.45
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5ccncc5)cc5ncccc45)cn2)C3)cn1
InChIKey: OGHSERIZOQINPR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 214.6 nM (pChEMBL 6.670000076293945)
Descriptors: MW 501.59, ALogP 4.62, HBA 8, HBD 0, PSA 80.16, QED 0.33
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1cccc(F)c1
InChIKey: SSNNYUSGHXOCBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 221.19, ALogP 0.52, HBA 4, HBD 2, PSA 83.56, QED 0.79
Compound (SMILES): Cc1sc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1-c1ccccc1
InChIKey: KZMYWFWZPAXWOI-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of DHX9 in human PBMC assessed as target engagement by measuring circBRIP1 incubated for 24 hrs by Taqman qPCR analysis
Measurement: EC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 386.5, ALogP 4.35, HBA 4, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCCCC4)n3)cs2)c1
InChIKey: WERLGIZUTXYYQW-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 488.6, ALogP 2.17, HBA 9, HBD 2, PSA 126.29, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: DKLXYMLMWOOPAW-POCLDJOHSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Binding affinity to LgBiT-tagged RXFP4 (unknown origin) expressed in HEK cells assessed as inhibition constant incubated for 1 hr by NanoBiT assay
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 3576.21
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1N
InChIKey: FAQANNGRFBNRIU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 175.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 518.63, ALogP 4.15, HBA 9, HBD 1, PSA 98.22, QED 0.34
Compound (SMILES): COc1ccc(Nc2ncc(C3CCN(C)CC3)c(N[C@H]3CC[C@H](O)CC3)n2)cc1
InChIKey: XHNTYJVDVSLENY-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 411.55, ALogP 3.75, HBA 7, HBD 3, PSA 82.54, QED 0.67
Compound (SMILES): C=C(F)C(=O)Nc1cccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)c1
InChIKey: RQZTWADNEZTPHJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): CC(F)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BODBTLOSJYHINP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 262.26, ALogP 1.23, HBA 4, HBD 1, PSA 89.31, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: RGYRFFZKDSCXCT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 561.64, ALogP 6.12, HBA 9, HBD 4, PSA 156.43, QED 0.09
Compound (SMILES): COCCOc1cc2ncnc(Nc3cc(OC)c(Cl)cc3Cl)c2cc1OCCOC
InChIKey: IVZBBLMZBRIMMF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNF-alpha induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by TNF-alpha addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.34, ALogP 4.74, HBA 8, HBD 1, PSA 83.96, QED 0.4
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(C)cc5ncccc45)cn2)C3)cn1
InChIKey: YAOKVQKNZYJJSR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 438.54, ALogP 3.87, HBA 7, HBD 0, PSA 67.27, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)c(F)c2)cc1
InChIKey: CXPYBFYCNXUXPV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 498.34, ALogP 7.61, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: NPNTYKPXCDLLNO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 606.98, ALogP 7.48, HBA 5, HBD 1, PSA 79.37, QED 0.25
Compound (SMILES): c1cc2c(cc1C1CCOC3(CCN(CC4CC4)CC3)C1)CCO2
InChIKey: JVBBATGJGPHXGS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 327.47, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCN(c2nc(CCCCC(=O)NCCCCCCCCCCNc3ccc(C4CCC(=O)NC4=O)cc3)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: XLOAJKNCMBTHGH-VKPZIYMTSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2099.7 nM (pChEMBL 5.679999828338623)
Descriptors: MW 962.19, ALogP 7.42, HBA 14, HBD 6, PSA 226.07, QED 0.02
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: ZKOKPMBVSPCKTF-BRQNREJHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 774.08, ALogP 2.2, HBA 7, HBD 8, PSA 194.38, QED 0.05
Compound (SMILES): c1ccc(CN2CCC3(CC2)CC(C2CCCO2)CCO3)cc1
InChIKey: RUYIHZDMGQBXSH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 315.46, ALogP 3.63, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1OC1CCNC1
InChIKey: RTLRGXRMFWELCG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E phosphorylation at Ser209 residue in human MV4-11 cells incubated for 3 hrs by flow cytometry analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 315.76, ALogP 2.21, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)Cc6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: DUFVPMSWXVSJHG-TZRPNGNJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human KOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 616.76, ALogP 5.76, HBA 6, HBD 1, PSA 77.1, QED 0.24
Compound (SMILES): O=C(NCc1ncccn1)c1csc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: JPSNQYVCZLHLJM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 432.45, ALogP 3.92, HBA 7, HBD 1, PSA 86.23, QED 0.55
Compound (SMILES): Oc1ccc(CN2CCC3(CC2)CC(CCc2ccccc2)CCO3)cc1
InChIKey: MSOCEMJIYGBOCV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 365.52, ALogP 4.79, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): Cl.O=P(O)(O)c1ccc2c(n1)CCNC2
InChIKey: FFNVWGUUYOAHFL-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to biotinylated Plasminogen (unknown origin) assessed as dissociation constant by surface plasmon resonance (SPR) analysis
Measurement: Kd = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 214.16, ALogP -0.47, HBA 3, HBD 3, PSA 82.45, QED 0.55
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCC4)n3)cs2)c1
InChIKey: UZYLYPKWRGMAKP-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 460.54, ALogP 1.39, HBA 9, HBD 2, PSA 126.29, QED 0.55
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCn4cc(CN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: RPRMFBBHKHMJNB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 651.68, ALogP 1.9, HBA 12, HBD 4, PSA 191.75, QED 0.07
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: VJXZNJHQDSIBOK-QIOIVTBTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 804.1, ALogP 1.56, HBA 8, HBD 9, PSA 214.61, QED 0.04
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc3sc(NCN4C(=O)CSC4=O)nc3c2)ccc1O
InChIKey: JWIPYSWKJTZWIL-XVNBXDOJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured after 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 470.53, ALogP 3.73, HBA 9, HBD 3, PSA 120.86, QED 0.45
Compound (SMILES): CC(=O)N1CCN(C(C)(C)c2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)cc3)cc2)CC1
InChIKey: RQOAEESAEDWDEV-HEVIKAOCSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of N-terminal GST-tagged recombinant human TYRO3 (455 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 635.81, ALogP 5, HBA 8, HBD 2, PSA 118.61, QED 0.27
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5occc5c4)c(F)c3)sc3c2CCOC3)cc1
InChIKey: CETFDWKBAAUQHG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 541.6, ALogP 6.59, HBA 5, HBD 2, PSA 88.77, QED 0.24
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(C(F)(F)F)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: KZIYPKTXHKCVHR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR 19del/T790M/C797S mutant (668 to end residues) extracted from Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 649.66, ALogP 5.74, HBA 10, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): Cl.c1ccc(CN2CCCC3(CC2)C[C@H](c2ccccc2)CCO3)cc1
InChIKey: KQMHKEZCSILUOO-GCUSPBPKSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 335.49, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(ccn5C(C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: RCENUMNLZNHHOP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.53, ALogP 2.54, HBA 6, HBD 2, PSA 82.5, QED 0.66
Compound (SMILES): O=c1cccccc1OCc1cccc([N+](=O)[O-])c1
InChIKey: MOTIUZUEUYXRQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA-VA incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 257.25, ALogP 2.53, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): CN1CCC(Oc2c(CO)cccc2Cc2ccccc2)CC1
InChIKey: YJJQJQMGJGRFPA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as dissociation constant incubated for 4 hrs by competitive binding assay
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 311.43, ALogP 3.24, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): C1=C(c2ccco2)CC2(CCN(Cc3ccccc3)CC2)OC1
InChIKey: WKRMJRXWYZJJDH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 309.41, ALogP 4.12, HBA 3, HBD 0, PSA 25.61, QED 0.85
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2cccs2)cs1)NO
InChIKey: ZCCUXYUDJLGVAG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 355.44, ALogP 2.6, HBA 7, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)c(C)c1
InChIKey: DIESVRDKKPTCJG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 554.56, ALogP 5.84, HBA 7, HBD 2, PSA 124.5, QED 0.24
Compound (SMILES): COc1cc(N)c(F)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YTKIMOIZNWVWLQ-WLHGVMLRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate
Measurement: IC50 = 83100 nM (pChEMBL 4.079999923706055)
Descriptors: MW 376.52, ALogP 4.67, HBA 4, HBD 1, PSA 55.56, QED 0.55
Compound (SMILES): Cc1cn2c(-c3ccc(NC(=O)/C=C/C4CCCN4C)cc3)c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c2cn1
InChIKey: DRXKQLNJYIVESN-NTCAYCPXSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 96.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 587.68, ALogP 5.56, HBA 8, HBD 2, PSA 127.74, QED 0.23
Compound (SMILES): CC(C)c1cc(C(=O)Nc2ccc(C(N)=O)cc2OC2CCNCC2)c(O)cc1O.Cl
InChIKey: IVEYTCOSSCDCGB-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.47, ALogP 2.7, HBA 6, HBD 5, PSA 133.91, QED 0.49
Compound (SMILES): CC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)c1ccc(F)cc1
InChIKey: MWAJGHGBFDLNSA-MVMNHCDFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity to human Cathepsin B assessed as inhibition constant using Cbz-FR-AMC as substrate preincubated for 20 mins at room temperature followed by substrate addition and measured after 10 mins by FRET assay
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 445.54, ALogP 2.52, HBA 4, HBD 3, PSA 104.37, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2F)cc1
InChIKey: MYKRJFGXSNRFRA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 498.34, ALogP 7.61, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(C)=O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]cn4)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O)cc3OC)nc2N1C1CCCC1
InChIKey: KOEUPHZZJDUVFL-OMFGOHCGSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of FITC-miniPEG-FDPPLHSpTA from full length Plk1 (unknown origin) preincubated for 30 mins followed by fluorescent probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1210.3
Compound (SMILES): Cl.NCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1ccc2ccccc2n1
InChIKey: MJXCRSKVAZNJQM-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 83.31 nM (pChEMBL 7.079999923706055)
Descriptors: MW 442.59, ALogP 5.05, HBA 6, HBD 2, PSA 85.41, QED 0.25
Compound (SMILES): Oc1ccc(SSC(=S)N2CCC(O)CC2)cc1
InChIKey: HYKFLPIGHFOHFF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp
Measurement: IC50 = 97840 nM (pChEMBL 4.010000228881836)
Descriptors: MW 301.46, ALogP 2.87, HBA 5, HBD 2, PSA 43.7, QED 0.65
Compound (SMILES): CC(C)(C)[C@@H]1Cc2c(nc3c(C(F)(F)F)cc(C4CC4)cn23)-c2[nH]c(=O)c(C(=O)O)cc21
InChIKey: VJMNSGWDWGTPND-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 30 min followed by NADPH addition measured after 12 mins by LC-MS/MS analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 445.44, ALogP 4.97, HBA 4, HBD 2, PSA 87.46, QED 0.58
Compound (SMILES): CN(C)C(=O)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: PTJUATYHXPUMGQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.42, ALogP 7.47, HBA 4, HBD 0, PSA 55.57, QED 0.26
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc([N+](=O)[O-])cc2Cl)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: MYEDSKGDCYXRNC-BRJLIKDPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 260.8 nM (pChEMBL 6.579999923706055)
Descriptors: MW 531.94, ALogP 2.31, HBA 12, HBD 1, PSA 186.31, QED 0.2
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1c(F)cc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCC4)[nH]3)oc12
InChIKey: UHONYDFNEJXOSV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 573.64, ALogP 7.76, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccc(Cl)cc4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: FTPWIDNOUFZAQO-RSFKBIFASA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Binding affinity to human Galectin-7 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 634.09, ALogP 3.08, HBA 12, HBD 4, PSA 189.94, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(C4CCCCC4)n3)cc2)CC1
InChIKey: HMWIALSNZLCBBI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) in human HEK293T cells assessed as turnover of coumberone to coumberol by live cell coumberone reduction assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 509.63, ALogP 3.53, HBA 8, HBD 0, PSA 97.63, QED 0.5
Compound (SMILES): CCN(CC)CCOc1ccc2c(Nc3cc(OC)c(Cl)cc3Cl)ncnc2c1
InChIKey: JDDUZYCRRJIFPK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNF-alpha induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by TNF-alpha addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.36, ALogP 5.41, HBA 6, HBD 1, PSA 59.51, QED 0.49
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@@H](c2ccccc2)C1
InChIKey: PQIIVEGVNQWGRI-UPRLRBBYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 657.65, ALogP 4.8, HBA 5, HBD 3, PSA 136.48, QED 0.31
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5[C@H](C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-OAHLLOKOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as increase in DNA trapping activity measured after 60 mins by fluorescence anisotropy binding assay
Measurement: EC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: WSOJKPLHXJCURO-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.48, ALogP 4.84, HBA 4, HBD 1, PSA 76.38, QED 0.53
Compound (SMILES): CC(C)c1ccc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: PAFLWUGGJFEXPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 615.2 nM (pChEMBL 6.210000038146973)
Descriptors: MW 526.64, ALogP 3.19, HBA 6, HBD 3, PSA 152.66, QED 0.43
Compound (SMILES): C[C@@H]([C@H](O)c1ccc2[nH]ncc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: KHJQFGRCUADZPC-AOMKIAJQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CCC(C)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: XNLLUXMNFOIPDA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 446.37, ALogP 4.06, HBA 5, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): Cl.c1ccc(C2CCOC3(CCN(Cc4ccc5ccccc5c4)CC3)C2)cc1
InChIKey: PJZXPAGCCBJCJL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 371.52, ALogP 5.77, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)Nc5ccc(C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: DBOSQKGNJZTGTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using FAM-labelled peptide and ATP measured after 25 mins incubation relative to control
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 616.7, ALogP 3.14, HBA 10, HBD 5, PSA 168.89, QED 0.13
Compound (SMILES): COc1cc(F)ccc1Oc1cc(C(F)(F)F)ncc1C(=O)Nc1ccnnc1
InChIKey: FDAQJVCMAPXZSW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.31, ALogP 4.08, HBA 6, HBD 1, PSA 86.23, QED 0.64
Compound (SMILES): Cc1cn(C)nc1Nc1cc2cc(-c3cncn3C)nc(N)c2cn1
InChIKey: XPTAASNOZLTEFS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 4 mins by LC-MS/SM analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 334.39, ALogP 2.4, HBA 8, HBD 2, PSA 99.47, QED 0.6
Compound (SMILES): COc1ccc(-c2csc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)cc3)n2)c(OC)c1
InChIKey: NXDXABNCWHHNRY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 598.15, ALogP 6.19, HBA 7, HBD 1, PSA 97.83, QED 0.26
Compound (SMILES): CC(F)(F)CNCCCCN.Cl.Cl
InChIKey: QTVLOIFDWIIHIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 166.22, ALogP 0.97, HBA 2, HBD 2, PSA 38.05, QED 0.58
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc3ccccc3c2)CC1
InChIKey: XOESWPIDRFQRGI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 399.54, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccs1
InChIKey: PICZNCCHWGOOOE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 335.47, ALogP 3.3, HBA 5, HBD 2, PSA 67.15, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(c3)ncn5C(C)C(=O)N4)CC2)c(C)n1
InChIKey: CTNLKYLQHLCAHL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): CCC(=O)Nc1cccc(Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIKey: RRAIWEYJTHPLGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 371.83, ALogP 3.7, HBA 7, HBD 3, PSA 96.76, QED 0.61
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]cn4)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O)cc3OC)nc2N1C1CCCC1
InChIKey: DKBQWMNSDHYBEI-VDCNTFTISA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1 (unknown origin) using peptide-based substrate by Z'-LYTE kinase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1790.93
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1CN1CCO[C@H](c2ccccc2)C1
InChIKey: OJNQGWZEEJUMLW-NLJOTIRTSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 649.7, ALogP 5.34, HBA 6, HBD 3, PSA 119.41, QED 0.28
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccc6cn[nH]c6c5F)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: VXNAVQCXVPNCQB-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 576.65, ALogP 4.63, HBA 9, HBD 2, PSA 118.39, QED 0.26
Compound (SMILES): CCCNS(=O)(=O)c1ccc(-c2ccccc2N(Cc2ccc(C(F)(F)F)cc2)C(=O)Cc2ccsc2)cc1
InChIKey: SOCCSZXWSGDUBN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 (unknown origin)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 572.67, ALogP 6.9, HBA 4, HBD 1, PSA 66.48, QED 0.22
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCCC4)cc3OC)n2)c2ccccc21
InChIKey: YEYZMECVCUTQCY-BMSJAHLVSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of full-length recombinant LSD1 (123 to 852 residues)(unknown origin)/CoREST (305 to 482 residues)(unknown origin) extracted from Escherichia coli using H3K4me2 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by HRP/Amplex Red based fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 468.56, ALogP 5.11, HBA 7, HBD 2, PSA 84.31, QED 0.37
Compound (SMILES): Cc1cc(F)c2[nH]ncc2c1-c1c(N)c(=O)[nH]c2cc(Cl)cnc12
InChIKey: WKOSDUWUBGUPLX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.75, ALogP 3.15, HBA 4, HBD 3, PSA 100.45, QED 0.49
Compound (SMILES): C[C@@H](Oc1ccc2c(=O)cc3n(c2c1)CCOC3)c1cc(-n2ccc(Cl)n2)cnn1
InChIKey: NVQQLAGTDVCPIZ-CYBMUJFWSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.86, ALogP 3.3, HBA 8, HBD 0, PSA 84.06, QED 0.5
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCC(N5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: RMXZLYWUZFVFSH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 926.04, ALogP 4.76, HBA 13, HBD 2, PSA 171.75, QED 0.17
Compound (SMILES): C[C@@H](Oc1ccc2ncc3c(c2c1)CCOC3)c1cncc(-c2nc(Cl)c[nH]2)c1
InChIKey: ZZTIEDAGFODKQY-CYBMUJFWSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 406.87, ALogP 4.89, HBA 5, HBD 1, PSA 72.92, QED 0.52
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(O)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: UDMVNLUNKHLYBY-ZMOGYAJESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 434.7 nM (pChEMBL 6.360000133514404)
Descriptors: MW 468.5, ALogP 1.45, HBA 11, HBD 2, PSA 163.4, QED 0.3
Compound (SMILES): CCc1nc(C2CCCCCC2)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: TWWLVZLYUIINBX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 664.05 nM (pChEMBL 6.179999828338623)
Descriptors: MW 611.76, ALogP 8.96, HBA 6, HBD 2, PSA 93.28, QED 0.18
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(c2cccnc2)C1
InChIKey: HKHKJBJWDAHTNZ-KBOKOGPMSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 664.67, ALogP 4.26, HBA 7, HBD 3, PSA 149.37, QED 0.32
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](CCN(C)C)N3C[C@@H]2Cc2ccc(O)cc2)N1CCc1ccccc1
InChIKey: SYEOAAWGJHGTSD-AWCRTANDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat cortical membrane DOR assessed as inhibition constant incubated for 2.5 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 515.75, ALogP 4.47, HBA 6, HBD 1, PSA 45.55, QED 0.51
Compound (SMILES): Cc1cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-PSWAGMNNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN(C)C)c1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: OFHCXJAJMJKIFU-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 550.59, ALogP 5.36, HBA 9, HBD 2, PSA 123.3, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CCSC2c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XJRLJZWJJWQXHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 393.45, ALogP 2.41, HBA 6, HBD 1, PSA 123.61, QED 0.63
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(C)Cc1ccc(C#N)cc1)CO2
InChIKey: GNOPJFPTSIIAKG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 348.4, ALogP 3.39, HBA 4, HBD 0, PSA 62.56, QED 0.83
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCN[C@H](c2ccccc2)C1
InChIKey: QMWFWPWZANQXJF-JCYRPKCISA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 662.7, ALogP 4.44, HBA 6, HBD 4, PSA 139.28, QED 0.27
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCOCC4)n3)cs2)c1
InChIKey: SNMHOVMMIMOVII-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 490.57, ALogP 1.02, HBA 10, HBD 2, PSA 135.52, QED 0.5
Compound (SMILES): COc1ccc2c(CN[C@H]3CC[C@@H](Nc4ncc(C(=O)NO)cn4)CC3)cn(C)c2c1.Cl
InChIKey: XFSOUDYXWXCXSV-OKZTUQRJSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.51, ALogP 2.61, HBA 8, HBD 4, PSA 113.33, QED 0.34
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCC(Br)C(=O)N3)n1
InChIKey: MZXIMJXIPKTENB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.36, ALogP 3.35, HBA 5, HBD 2, PSA 91.92, QED 0.3
Compound (SMILES): Cc1cc(N2CCOCC2)nc(OC(C)C)c1C(=O)NCc1ccc(F)cc1
InChIKey: RSBPQPXYVIMAQD-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 387.46, ALogP 3.08, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): CC1(C)CC[C@@H](c2ccc(F)cc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)OC1
InChIKey: ZWIIQUQRJMVXAG-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 539.69, ALogP 5.7, HBA 6, HBD 2, PSA 83.92, QED 0.38
Compound (SMILES): CC(C)c1onc(-c2ccccc2OC(F)(F)F)c1COc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: APMGTYIIQZWVGY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 497.47, ALogP 7.31, HBA 5, HBD 1, PSA 81.79, QED 0.27