lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2C(C(=O)OCC3CCCCC3)=C(C)NC(=O)N2C(=O)OCC2CCCCC2)cn1
InChIKey: FQJUIZWCAWBIOT-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 499.61, ALogP 5.27, HBA 7, HBD 1, PSA 107.06, QED 0.51
Compound (SMILES): C=CC(=O)N1C[C@@H](F)C[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)C1
InChIKey: BYZBHSJWKGUXLZ-LEWJYISDSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 525.59, ALogP 5.09, HBA 8, HBD 0, PSA 90.96, QED 0.3
Compound (SMILES): COc1c([C@H](C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cnn(C(C)(C)C)c1=O
InChIKey: GBGRAQRKVVAFNU-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta 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 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 453.48, ALogP 2.85, HBA 10, HBD 2, PSA 133.97, QED 0.48
Compound (SMILES): COc1ccc2ncnc(N[C@H](C)c3cccc4ccccc34)c2c1
InChIKey: OUXHYRAFMPCPIQ-CQSZACIVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 329.4, ALogP 4.96, HBA 4, HBD 1, PSA 47.04, QED 0.57
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2ccccc2n1
InChIKey: SQYXBZDQOOXSFN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 492.59, ALogP 3.81, HBA 9, HBD 1, PSA 84.11, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: WMPJJMCPZBIVFP-QVAPSGOISA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 1.535 nM (pChEMBL 8.8100004196167)
Descriptors: MW 3942.38
Compound (SMILES): COC1CCC(Oc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)CC1
InChIKey: DQUXSQPSPPSFDE-BOPFTXTBSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 389.45, ALogP 4.39, HBA 4, HBD 2, PSA 76.24, QED 0.65
Compound (SMILES): COc1cc(F)c(-n2c(-c3ccccc3)cnc2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIKey: OULLPROEEVSJPQ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) in HEK293 cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.41, ALogP 5.68, HBA 5, HBD 1, PSA 65.38, QED 0.35
Compound (SMILES): C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2C[C@@H](C)C(c2c(C)c(Cl)cc4[nH]ncc24)C3)CC1
InChIKey: UTOVJHAZYWFWNV-DIAVIDTQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells measured after 6 hrs
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 549.12, ALogP 3.42, HBA 7, HBD 1, PSA 84.49, QED 0.49
Compound (SMILES): O=C1CCC(N2Cc3c(CNC(=O)c4ccc(F)cc4)cccc3C2=O)C(=O)N1
InChIKey: QYERRCYEYNDQFV-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 395.39, ALogP 1.52, HBA 4, HBD 2, PSA 95.58, QED 0.77
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)ccc1C#N
InChIKey: FVSVEMPEAKGKER-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.42, ALogP 3.77, HBA 6, HBD 1, PSA 75.64, QED 0.78
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: DIJPAOFITQRQRX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.98, ALogP 5.46, HBA 4, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)C1c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: MVCPUYORPSPTIM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.48, ALogP 6.02, HBA 2, HBD 2, PSA 48.13, QED 0.4
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)Nc3nnc(SCc4ccc(F)c(F)c4F)s3)cc2)S1
InChIKey: AEWWXUDVBCVAQT-QPEQYQDCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 508.53, ALogP 4.82, HBA 8, HBD 2, PSA 101.05, QED 0.21
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3noc(CC4CCCN(Cc5cccc(F)c5C)C4)n3)cc2)cc1
InChIKey: WRDVFIGQJVDTKL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 (56 to 356 residues) deacetylation expressed in Escherichia coli BL21 (DE3) using ZMAL as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based microplate reader assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 514.6, ALogP 5.9, HBA 6, HBD 1, PSA 80.49, QED 0.32
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)cc1
InChIKey: VPVWYAMEFQFVQS-HFONSACISA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 536.7, ALogP 4.01, HBA 8, HBD 2, PSA 113.24, QED 0.47
Compound (SMILES): Fc1cccc2c1OCC=C2c1c[nH]cn1
InChIKey: SNLNTEZBJOJGMW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 = 77.27 nM (pChEMBL 7.110000133514404)
Descriptors: MW 216.22, ALogP 2.37, HBA 2, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): Cc1ccncc1CNC(=O)N1CC2CCC1CC2
InChIKey: AUTHUMGFKPEVCC-UHFFFAOYSA-N
Target: Sclerostin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB4
Assay: Binding affinity to SOST (unknown origin) by SPR analysis
Measurement: Kd = 233.7 nM (pChEMBL 6.630000114440918)
Descriptors: MW 259.35, ALogP 2.47, HBA 2, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): Cc1cc(CN2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: WUJXPGGKLGIKPN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.52, ALogP 4.28, HBA 5, HBD 1, PSA 65.9, QED 0.66
Compound (SMILES): CCc1cccc(C)c1N(C(C)=O)C1CCN(CCc2ccccc2)CC1
InChIKey: CXSHVSKQRCSCNO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 364.53, ALogP 4.62, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(C2CCC(N3CCCC3c3ccccc3C3CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: AMJYVMQRIKFTRG-FSNMRTGDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 819, ALogP 8.96, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)c(F)c2)n(C)c1=O
InChIKey: OIWFULWGCSWUDL-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 480.93, ALogP 3.41, HBA 7, HBD 2, PSA 89.64, QED 0.39
Compound (SMILES): COc1cc(Cl)cc(-c2cc(-c3c[nH]c(=O)[nH]c3=O)cn(-c3cccnc3)c2=O)c1
InChIKey: UMETVGKNHTXVQR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant main protease
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.83, ALogP 2.61, HBA 6, HBD 2, PSA 109.84, QED 0.52
Compound (SMILES): Clc1ccccc1[C@H]1CC[C@H](N2CCN(c3cccnc3)CC2)CC1
InChIKey: XSKRJBXKIABYNQ-IYARVYRRSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 (1 to 725 residues) by FLIPR analysis
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.91, ALogP 4.58, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): OCCN1CCN(c2nc3c(C(F)F)c(Br)c(Br)cc3n2C2CCOCC2)CC1
InChIKey: ZHXAYCNHSHNBBO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 538.23, ALogP 3.96, HBA 6, HBD 1, PSA 53.76, QED 0.63
Compound (SMILES): CN(C)c1ccnc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)c1
InChIKey: TXIUHNCZSYQYLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 208.37 nM (pChEMBL 6.679999828338623)
Descriptors: MW 487.59, ALogP 3.14, HBA 11, HBD 2, PSA 108.12, QED 0.41
Compound (SMILES): CCN(CC)CCCOc1cccc(-c2cccc(COc3cc(OCc4ccc5nonc5c4)c(CN[C@H](CO)C(=O)O)cc3Cl)c2Cl)c1
InChIKey: TVYIFLCEPJUYJY-MGBGTMOVSA-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 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 723.65, ALogP 7, HBA 10, HBD 3, PSA 139.41, QED 0.08
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3CC2CCOCC2)c(C)c1
InChIKey: YJFMDYHDHYLLEX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 382.46, ALogP 3.22, HBA 7, HBD 1, PSA 70.31, QED 0.73
Compound (SMILES): COC(=O)CCn1sc2ccccc2c1=O
InChIKey: HDLWUWJENZJXFY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV2 6xHis-tag-Main protease containing modified HRV-3C expressed in Escherichia coli using Mca-AVLQSGFR-K(Dnp)K peptide substrate assessed as fluorescent intensity
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 237.28, ALogP 1.63, HBA 5, HBD 0, PSA 48.3, QED 0.76
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2ncn(C(C)C)c2c1
InChIKey: AVYMOZBEXPZXGU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 523.65, ALogP 4.19, HBA 10, HBD 1, PSA 89.04, QED 0.32
Compound (SMILES): Cc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)cc(OCc2cccc(C#N)c2)c1CNCCO
InChIKey: IAFVCWLRDUZJFZ-UHFFFAOYSA-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) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 271.34 nM (pChEMBL 6.570000171661377)
Descriptors: MW 506.6, ALogP 5.72, HBA 6, HBD 2, PSA 91.58, QED 0.16
Compound (SMILES): CCOc1cc(C2CCCNC2)c(OC)cc1C(F)(F)F
InChIKey: VVAGXSNYNQZEMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 303.32, ALogP 3.58, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): O=C(CCc1ccccc1)Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1
InChIKey: DEWZEDCTDAVZIV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 450.59, ALogP 5.13, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): Cc1cccc([C@H]2CC[C@H](N3CCN(Cc4cccnc4)CC3)CC2)c1
InChIKey: DLOFHWXOTHOOJH-AFARHQOCSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 (1 to 725 residues) by FLIPR analysis
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 349.52, ALogP 4.23, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCC(O)CC2)c(C)c1
InChIKey: PXBGXOTVTIPYRZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 382.46, ALogP 3.27, HBA 7, HBD 2, PSA 81.31, QED 0.72
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3C(F)(F)F)ncc21
InChIKey: OEDJZXQWRKIQMV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.38, ALogP 4.61, HBA 5, HBD 1, PSA 51.85, QED 0.73
Compound (SMILES): CN1CCC[C@@H](OC(=O)[C@](O)(c2ccccc2)c2cccc(OCCCNC(=O)c3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)c2)C1
InChIKey: ZPWHCUCZMYCWNB-WFRZLGIJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 734.85, ALogP 4.13, HBA 10, HBD 6, PSA 173.45, QED 0.07
Compound (SMILES): C[C@@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: QWPZQJSGAWBTFK-WVADXRAYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGluR1 receptor expressed in HEK293 cells by IP-1 HTRF assay
Measurement: EC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(Cc4cn(CCOCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: NJRGOJVIGNXJQI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 861.2, ALogP 1.63, HBA 15, HBD 3, PSA 225.49, QED 0.09
Compound (SMILES): Cc1cccc(N2C(=O)CSC2c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)c1
InChIKey: LEWXJARBUCSXAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.56, ALogP 5.73, HBA 6, HBD 0, PSA 68.34, QED 0.31
Compound (SMILES): Cc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: XYEFUSIUQLPQHR-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of forskolin-reduced cAMP production incubated for 30 mins by cAMP-Glo assay
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 352.39, ALogP 2.67, HBA 3, HBD 3, PSA 91.42, QED 0.61
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCC(CCn3nc(-c4ccc5[nH]ccc5c4)c4c(N)ncnc43)CC2)cc1
InChIKey: CZLOWJIQQMFWAM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.63, ALogP 3.92, HBA 8, HBD 2, PSA 146.58, QED 0.34
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)N3CCN(c4ccc(-c5c[nH]c(=O)[nH]c5=O)nn4)CC3)cc2Cl)cccc1-c1ccccc1
InChIKey: QSLZOQDWLLQVJT-UHFFFAOYSA-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) interaction by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 837.38, ALogP 6.88, HBA 10, HBD 2, PSA 160.54, QED 0.13
Compound (SMILES): O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)OCC1c4ccccc4-c4ccccc41)[C@@H]23)Nc1nc2ccccc2[nH]1
InChIKey: OMOACNOUSWHFKA-DPGDEAKTSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) incubated for 70 mins by HT universal chemiluminescent assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 603.77, ALogP 6.8, HBA 5, HBD 2, PSA 90.56, QED 0.24
Compound (SMILES): Cc1nc(N)c2c(CCc3ccc(C(=O)O)cc3)coc2n1
InChIKey: UYKJTJYUTZMHKU-UHFFFAOYSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of GOAT (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 297.31, ALogP 2.6, HBA 5, HBD 2, PSA 102.24, QED 0.77
Compound (SMILES): O[C@H]1CNCC[C@H]1Nc1ccnc2ccc(-c3ccc(C(F)(F)F)nc3)nc12
InChIKey: XGPDOJWZSQFOAH-CJNGLKHVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch clamp assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 389.38, ALogP 2.85, HBA 6, HBD 3, PSA 82.96, QED 0.64
Compound (SMILES): COc1cc(CNCCO)nc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: VFTHBWSPILQUDV-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by MST analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 319.32, ALogP 1.22, HBA 8, HBD 3, PSA 122.44, QED 0.38
Compound (SMILES): O=C(Cc1cccc([N+](=O)[O-])c1)Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1
InChIKey: FEOZRFDAUSXADE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 481.56, ALogP 4.65, HBA 6, HBD 1, PSA 91.61, QED 0.31
Compound (SMILES): Cc1cc(-c2nccn2Cc2cncnc2)cn(C)c1=O
InChIKey: BPLHQRWBSDFJDM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 281.32, ALogP 1.4, HBA 6, HBD 0, PSA 65.6, QED 0.73
Compound (SMILES): CNC(=O)Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(Cl)ccc21
InChIKey: KAJONZYFEKISDL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 367.8, ALogP 2.13, HBA 6, HBD 1, PSA 81.81, QED 0.6
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(NC(=O)C3CCOCC3)cc2)n2ncc(C(C)C)c2n1
InChIKey: ZWWTZNLYKPWLQS-LJQANCHMSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 13.06 nM (pChEMBL 7.880000114440918)
Descriptors: MW 481.6, ALogP 3.41, HBA 9, HBD 4, PSA 125.7, QED 0.35
Compound (SMILES): Cn1c(C2CC(=O)N(c3cccc(Br)c3Cl)C2)nc2ccccc21
InChIKey: VEZXQYFEMBGYFI-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 331.4 nM (pChEMBL 6.480000019073486)
Descriptors: MW 404.7, ALogP 4.51, HBA 3, HBD 0, PSA 38.13, QED 0.63
Compound (SMILES): CC1=C(C(=O)OCC2CCCCC2)C(c2ccc(OC(F)F)c(OCC3CC3)c2)N(C(=O)SCc2ccccc2)C(=O)N1
InChIKey: RILYOAAADBABEY-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (181 to 506 residues) (unknown origin) using 3H-cGMP as substrate
Measurement: IC50 = 2097 nM (pChEMBL 5.679999828338623)
Descriptors: MW 614.71, ALogP 7.59, HBA 7, HBD 1, PSA 94.17, QED 0.26
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCCNC2=O)no1
InChIKey: BYANSSVDPKLCON-DROSFRCNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of amino-terminal His-SUMO tagged SARS-CoV-2 3CLpro using HilyteFluor 488-Glu-Ser-Ala-Thr-Leu-Gln-Ser-Gly-Leu-Arg-Lys-Ala-Lys-QXL 520 as FRET peptide substrate preincubated for 90 mins followed by substrate addition and measured over 30 mins by continuous FRET assay
Measurement: IC50 = 165.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 589.69, ALogP 2.61, HBA 7, HBD 4, PSA 159.5, QED 0.22
Compound (SMILES): COc1ccc(-c2cccc(NC(=O)N3CC=C(c4ncnc5[nH]cc(C)c45)CC3)c2)cc1
InChIKey: FDJOHHPXPWKDPJ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.52, ALogP 5.26, HBA 4, HBD 2, PSA 83.14, QED 0.45
Compound (SMILES): CN1CC(C)([C@@](O)(c2ccc(OC(F)(F)F)cc2)c2cccc(Cl)c2)C1
InChIKey: JFOMYMQQAYLFEE-GOSISDBHSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 385.81, ALogP 4.43, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)c(C(F)(F)F)c1
InChIKey: MRIXYZWZWLSGOC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 577.95 nM (pChEMBL 6.239999771118164)
Descriptors: MW 467.5, ALogP 5.07, HBA 5, HBD 1, PSA 57.28, QED 0.45
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(CNC5CN(CCCF)C5)CC4)nn3)CC2)cc1Cl
InChIKey: JQAAODKOGQWSET-ALOJWSFFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) transfected in HEK293T cells co-transfected with luciferase reporter gene assessed as inhibition of transcriptional activity incubated for 18 to 20 hrs by luminescence plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.14, ALogP 3.97, HBA 8, HBD 2, PSA 106.41, QED 0.41
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3cccc(S(C)(=O)=O)c3)ncc21
InChIKey: FUJOTELKFWFXSG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 386.48, ALogP 3, HBA 7, HBD 1, PSA 85.99, QED 0.74
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCN1CCN(Cc2cccnc2)CC1
InChIKey: VTCCEGUBWVRNTL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB based Ellman's method
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 445.61, ALogP 3.7, HBA 5, HBD 1, PSA 53.4, QED 0.54
Compound (SMILES): Cc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)cc(OCc2cccc(C#N)c2)c1CN[C@@H](CO)C(=O)O
InChIKey: AJKKZFWOKSTCPX-PMERELPUSA-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) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 64.33 nM (pChEMBL 7.190000057220459)
Descriptors: MW 550.61, ALogP 5.18, HBA 7, HBD 3, PSA 128.88, QED 0.17
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c(C)c1C2=O
InChIKey: MZLUXLHOHWECMQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 428.4, ALogP 4.7, HBA 7, HBD 1, PSA 111.64, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)S/C(=C\c4ccccc4)C3=O)cc2)cc1
InChIKey: XITOIHQHSGSJMM-KQWNVCNZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated Poly-(Glu,Tyr 4:1) peptide as substrate by ELISA method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 529.57, ALogP 4.79, HBA 7, HBD 2, PSA 121.88, QED 0.32
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)NCCCC[C@H](NC(=O)[C@@H]3C[C@@H](Cc4c[nH]nn4)CN3C(=O)c3cnoc3C3CC3)C(=O)O)cc21
InChIKey: DWQHRYDNZULRDN-QAADHGQJSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 848.9, ALogP 4.45, HBA 13, HBD 7, PSA 254.36, QED 0.05
Compound (SMILES): COc1ccc(C2C(C(=O)OCC3CCCC3)=C(C)NC(=O)N2C(=O)OCC2CCCC2)cc1OC
InChIKey: FJNAAQOULOVIDJ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 500.59, ALogP 5.1, HBA 7, HBD 1, PSA 103.4, QED 0.5
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)N(C(=O)[C@@H](NC(=O)c2cccs2)C(C)(C)C)CCCOc2ccc(Cl)c(F)c2CN1C#N
InChIKey: OLMYDHXKXWAHIK-RBJSKKJNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S using Z-Phe-Arg-AMC as substrate incubated for 60 mins
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 640.18, ALogP 5.26, HBA 7, HBD 1, PSA 105.98, QED 0.38
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(NC(=O)c3ccc(/C=C4/SC(=O)NC4=O)cc3)s2)cc1
InChIKey: JSVGXABEUDHREY-MHWRWJLKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 512.59, ALogP 4.19, HBA 10, HBD 2, PSA 127.35, QED 0.21
Compound (SMILES): CCCNNC(=O)CCCCCCCn1cc(-c2cccnc2)nn1
InChIKey: ULYVQURTWGHWFS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 344.46, ALogP 2.71, HBA 6, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)Nc3ccncc3)c(n1)N2
InChIKey: KJAKRAMTCPYIKA-UPHRSURJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.41, ALogP 3.1, HBA 8, HBD 3, PSA 124.85, QED 0.56
Compound (SMILES): CNCCN(C)Cc1c[nH]nc1[C@H]1CC[C@@]2(CC1)CC(C)(C)CO2
InChIKey: YHQXJYOLULPBBH-GLRZTSSQSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 334.51, ALogP 2.9, HBA 4, HBD 2, PSA 53.18, QED 0.84
Compound (SMILES): COc1ccc(-c2cccn3cncc23)cc1
InChIKey: GUAVWDMQMARSRZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 224.26, ALogP 3.01, HBA 3, HBD 0, PSA 26.53, QED 0.67
Compound (SMILES): COCc1ccc(-c2ccc3ncc4c(c3c2)n([C@H]2CCCOC2)c(=O)n4C)cn1
InChIKey: IYCRNISASIWDQI-SFHVURJKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.47, ALogP 3.45, HBA 7, HBD 0, PSA 71.17, QED 0.52
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ncnc4[nH]ccc34)c(F)c2)nnn1-c1ccc(F)cc1
InChIKey: LWFFKKNOJRILOZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.41, ALogP 4.17, HBA 7, HBD 2, PSA 110.61, QED 0.42
Compound (SMILES): CCNCCCn1c2ccccc2c2c3[nH]ncc3c3c4ccccc4[nH]c3c21.Cl.Cl
InChIKey: RKTGCXSWCXOQJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM-3 (unknown origin)
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 381.48, ALogP 5.3, HBA 3, HBD 3, PSA 61.43, QED 0.35
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC(F)F)C(=O)[C@@H]3C[C@H]3c3ccncn3)cc2)cc1
InChIKey: IPMOJUDBZJJCQG-XPNIBREUSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 510.59, ALogP 5.02, HBA 6, HBD 1, PSA 90.57, QED 0.39
Compound (SMILES): Clc1ccccc1CN1CCC(Nc2c(-c3cc[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: PQXDDGQOGFWGIJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 405.93, ALogP 5.29, HBA 3, HBD 3, PSA 59.74, QED 0.42
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCc4ncc[nH]4)n(C)n3)n2)c1
InChIKey: FGHVBDLFGLDHNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 402.46, ALogP 2.89, HBA 7, HBD 3, PSA 113.41, QED 0.46
Compound (SMILES): Cc1ccc(-n2c(=O)c(-c3ccc4nn(C)cc4c3)cc3[nH]nc(C4CC4)c32)cn1
InChIKey: FXFWSZOXZYQPQZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.45, ALogP 3.85, HBA 6, HBD 1, PSA 81.39, QED 0.5
Compound (SMILES): CCCNc1nc(N)nc2ncn(Cc3ccc(CO)cc3OC)c12
InChIKey: YDXFQXCUICBFMT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 = 2436 nM (pChEMBL 5.610000133514404)
Descriptors: MW 342.4, ALogP 1.78, HBA 8, HBD 3, PSA 111.11, QED 0.6
Compound (SMILES): COC(=O)C1CCC(Oc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)CC1
InChIKey: OCHRFKWNJXUTJS-BOPFTXTBSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 417.46, ALogP 4.17, HBA 5, HBD 2, PSA 93.31, QED 0.49
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nnc(-c3ccc4ncccc4c3)o2)cc1OC
InChIKey: WQAOKGKQRFYGRA-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus H5N1 Neuraminidase H274Y mutant using MUNANA as substrate
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 450.52, ALogP 3.75, HBA 8, HBD 1, PSA 99.37, QED 0.39
Compound (SMILES): CSc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1
InChIKey: HOVFCHSNBIQQRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 415.57, ALogP 4.77, HBA 5, HBD 1, PSA 48.05, QED 0.49
Compound (SMILES): CC#Cn1cc(C#N)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIKey: IPSWIXZDUIQVEW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 5 mins by spectrophotometry analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 291.27, ALogP 2.7, HBA 5, HBD 1, PSA 92.05, QED 0.73
Compound (SMILES): Cc1cc(Oc2ncnc3sc4c(c23)CCCCC4)ccc1Cl
InChIKey: MGTUZTTZLNCNNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 344.87, ALogP 5.71, HBA 4, HBD 0, PSA 35.01, QED 0.56
Compound (SMILES): COc1ccc2cc([C@H](C)c3nc(-c4ccc(C)c(NCc5ccc(C(=O)O)s5)c4)no3)ccc2c1
InChIKey: VEPVMHRGCBAQKA-KRWDZBQOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 499.59, ALogP 6.73, HBA 7, HBD 2, PSA 97.48, QED 0.24
Compound (SMILES): O=C(OC[C@H]1CCNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: TYQHGVIOSQMKLI-MLBFCADUSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 423.56, ALogP 2.63, HBA 5, HBD 3, PSA 77.59, QED 0.66
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: FXGXOZWIJDJMRK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 451.49, ALogP 4.28, HBA 5, HBD 1, PSA 65.9, QED 0.71
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCCN(C)C)n(C)n3)n2)c1
InChIKey: IPCAXLDORTVHJD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 393.5, ALogP 2.53, HBA 7, HBD 2, PSA 87.97, QED 0.64
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(NC(C)=O)cc2)n2ncc(C(C)C)c2n1
InChIKey: GOXVDXLRXMYVPC-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 30.17 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.51, ALogP 3, HBA 8, HBD 4, PSA 116.47, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4[nH]nc(-c5ccc(OC(F)(F)F)cc5)c4c3)cc2)CC1
InChIKey: XZSIQVWXBAFAGK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 971.35 nM (pChEMBL 6.010000228881836)
Descriptors: MW 453.47, ALogP 4.94, HBA 5, HBD 1, PSA 57.28, QED 0.47
Compound (SMILES): CCn1c(C2CC(=O)N(c3cccc(Br)c3C)C2)nc2ccccc21
InChIKey: KVPTWMPLXDSEDV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 342.1 nM (pChEMBL 6.46999979019165)
Descriptors: MW 398.3, ALogP 4.65, HBA 3, HBD 0, PSA 38.13, QED 0.64
Compound (SMILES): Nc1n[nH]c(=O)c2c1c(-c1ccc3c(c1)CCN3C(=O)Cc1cccc(OC(F)(F)F)c1)nn2CCC1CC1
InChIKey: JWZCWULIGQIQHI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 538.53, ALogP 4.2, HBA 7, HBD 2, PSA 119.13, QED 0.36
Compound (SMILES): COc1cccc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)N(C#N)Cc2ccc(Cl)cc2)c1
InChIKey: VESZUXUKOQSNPP-VWLOTQADSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 506.99, ALogP 3.81, HBA 6, HBD 1, PSA 94.9, QED 0.24
Compound (SMILES): COc1ccc(Sc2nc3ccccc3[nH]2)cc1
InChIKey: XLNAGSSJIHCNQO-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 256.33, ALogP 3.72, HBA 3, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3ccc4cc[nH]c4c3)nn2)nc(N)n1
InChIKey: OPCPBQONVWLQEW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 427.4 nM (pChEMBL 6.369999885559082)
Descriptors: MW 406.45, ALogP 3.69, HBA 7, HBD 2, PSA 122.09, QED 0.47
Compound (SMILES): CCCCCCCCCc1cc(N)cc(=O)[nH]1
InChIKey: FBFZGFMLPLZPEK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 236.36, ALogP 3.25, HBA 2, HBD 2, PSA 58.88, QED 0.68
Compound (SMILES): CC(C)n1cnnc1-c1nc(NC(=O)c2cc3c(cc2F)CCCc2nc(C4CC4)cn2-3)cs1
InChIKey: FESZYFROLLVMFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 477.57, ALogP 4.93, HBA 8, HBD 1, PSA 90.52, QED 0.44
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-n2ccc(C)n2)n1
InChIKey: XDOAAFLHUCXLOQ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 522.62, ALogP 3.15, HBA 11, HBD 1, PSA 101.93, QED 0.33
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)Nc1ccccn1)CCCCC2)c1ccc(O)c(O)c1
InChIKey: PDOGCOJBTYLVHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase associated RNase H expressed in Escherichia coli BL21 (DE3) using 5-GTTTTCTTTTCCCCCCTGAC-3 Fluorescein/5CAAAAGAAAAGGGGGGACUG-3-Dabcyl as substrate incubated for 1 hr by multilabel counter plate reader method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 423.49, ALogP 4.33, HBA 6, HBD 4, PSA 111.55, QED 0.37
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)B(O)O)c1ccccc1)C1CCCC1
InChIKey: JFUNKXGYCLJUGP-AGRHKRQWSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using Ac-CKITAQDDEESC-OH as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 446.31