lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(CCCN1CCN(C(=O)C=C)CC1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIKey: LZCIRZCCABFYLR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6xHis-tagged human FGFR1 (456 to 765 residues) transfected in Escherichia coli Rossetta cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 2579 nM (pChEMBL 5.590000152587891)
Descriptors: MW 695.61, ALogP 5.34, HBA 9, HBD 2, PSA 132.47, QED 0.24
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CNC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2
InChIKey: TXVOGIKLDMWLTF-NBHGYFDZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 628.2, ALogP 5.65, HBA 8, HBD 1, PSA 105.37, QED 0.27
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(COS(N)(=O)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)NCC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: COQYJLUVMUZFSJ-RJCDTCFGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Competitive inhibition of human CA IX using 4-nitrophenyl acetate as substrate
Measurement: Ki = 4.46 nM (pChEMBL 8.350000381469727)
Descriptors: MW 592.89, ALogP 6.98, HBA 5, HBD 2, PSA 107.72, QED 0.32
Compound (SMILES): COc1ncc2nc(C(F)(F)F)n(Cc3ncc(S(N)(=O)=O)cc3F)c2c1-c1ccccc1
InChIKey: JCVNNQVRCMJOFQ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENNP1 (unknown origin) using 2',3'-cGAMP as substrate preincubated with compound followed by substrate addition and measured after 60 mins by AMP-Glo reagent based assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 481.43, ALogP 3.36, HBA 7, HBD 1, PSA 112.99, QED 0.44
Compound (SMILES): COCCCNC(=O)c1ccc(Cn2c(SCc3ccc(Br)cc3)nc3ccncc32)cc1
InChIKey: KDFCCWRNCMYNLH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of LRR domain of NLRP3 inflammasome in LPS/ATP-induced human THP-1 cells assessed as inhibition of IL-1beta level pretreated for 24 hrs followed by stimulated with LPS for 3 hrs and ATP for 1 hr by ELISA relative to control
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 525.47, ALogP 5.3, HBA 6, HBD 1, PSA 69.04, QED 0.22
Compound (SMILES): CN1CC(C)(C(O)(c2ccc(OC(F)(F)F)cc2)c2cnnc(N3CCCC3)c2)C1
InChIKey: JXKYWYXABYTWMI-UHFFFAOYSA-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 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 422.45, ALogP 3.16, HBA 6, HBD 1, PSA 61.72, QED 0.8
Compound (SMILES): CCN(CC)c1ccc2nc3c4cc(OCC(=O)NCCCOc5ccc(-c6cc7ccccc7c7c6OP(=O)(O)Oc6c(-c8ccccc8)cc8ccccc8c6-7)cc5)ccc4c(=O)cc-3oc2c1
InChIKey: JSKJJZXIXRHSLT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 947.98, ALogP 12.44, HBA 10, HBD 2, PSA 149.66, QED 0.05
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3cccnc3c2)cc1C#Cc1cnc2cccnn12
InChIKey: LHDUMZHNZVPBMD-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 403.45, ALogP 4.24, HBA 5, HBD 1, PSA 72.18, QED 0.45
Compound (SMILES): Cn1c(C2CC(=O)N(c3cccc(Br)c3F)C2)nc2ccccc21
InChIKey: HFSDISCAAGCRFK-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 = 482.3 nM (pChEMBL 6.320000171661377)
Descriptors: MW 388.24, ALogP 4, HBA 3, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Oc2cc(Cl)ccc2CN(Cc2ccc(F)cc2)C(=O)c2cccc(F)c2)cc1
InChIKey: CVXPQUDUYFXRPV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at CDCA-activated FXR-LBD (unknown origin) assessed as antagonistic rate by TR-FRET FXR coactivator assay relative to control
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 585.03, ALogP 6.19, HBA 5, HBD 1, PSA 92.78, QED 0.24
Compound (SMILES): Cn1cc(CNc2cc(Nc3cccc(-n4cnnc4)c3)nc3c(C#N)cnn23)cn1
InChIKey: SRULPNDQEYPVBM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.43, ALogP 2.27, HBA 11, HBD 2, PSA 126.57, QED 0.44
Compound (SMILES): Cc1c(C(=O)Oc2ccc(CN[C@@H](CO)C(=O)O)cc2)cccc1-c1ccccc1
InChIKey: IKYKAZPLLVYXQX-QFIPXVFZSA-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 = 17.54 nM (pChEMBL 7.760000228881836)
Descriptors: MW 405.45, ALogP 3.42, HBA 5, HBD 3, PSA 95.86, QED 0.39
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccnc(C#N)c3)C1)C2
InChIKey: SWJCVUKNPUOCJF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 347.42, ALogP 2.33, HBA 5, HBD 0, PSA 73.12, QED 0.85
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(Cc4ccccc4)c3n1)CN(C)CC2
InChIKey: TZPRKDWHXVSHGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.52, ALogP 3.16, HBA 8, HBD 2, PSA 98.3, QED 0.49
Compound (SMILES): COc1ccccc1N1[C@@H]2CC[C@H]1CN(CCCc1ccccc1)C2
InChIKey: ZCPBGXIPKBRPFB-BGYRXZFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 = 256.33 nM (pChEMBL 6.590000152587891)
Descriptors: MW 336.48, ALogP 3.98, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2ccc(N3CCNCC3)cc2)cn1
InChIKey: XQTQDOHPJHEUPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 682.72, ALogP 6.03, HBA 11, HBD 2, PSA 132.34, QED 0.2
Compound (SMILES): Cc1nc(-c2cc3ccccc3oc2=O)ccc1C(=O)/C=C/c1cccs1
InChIKey: WCYFOMIBKDLXCD-DHZHZOJOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped flow CO2 hydrase assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 373.43, ALogP 5.12, HBA 5, HBD 0, PSA 60.17, QED 0.28
Compound (SMILES): Cc1ccc(CN)cc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: DXBREQYPXPKCLM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 348.41, ALogP 2.85, HBA 5, HBD 2, PSA 82.17, QED 0.76
Compound (SMILES): Cc1c(Br)cccc1N1C[C@@H](c2nc3ccccc3n2C)CC1=O
InChIKey: OUIOYSFTJZAARC-ZDUSSCGKSA-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 384.28, ALogP 4.16, HBA 3, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): CC(c1nc(-c2cccc(NCc3ccc(C(=O)O)o3)c2)no1)c1cccc2ccccc12
InChIKey: CLPLMOLDVNCGAR-UHFFFAOYSA-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 = 96500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 439.47, ALogP 5.94, HBA 6, HBD 2, PSA 101.39, QED 0.32
Compound (SMILES): c1ccc([C@@H]2CCC[C@H](N3CCN(Cc4cccnc4)CC3)CC2)cc1
InChIKey: LEOHZUDNCHSZFZ-PKTZIBPZSA-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 4.32, HBA 3, HBD 0, PSA 19.37, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ncnc4oc(-c5ccccc5)cc34)cc2)CC1
InChIKey: XCQQLGHNROLBPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 3634 nM (pChEMBL 5.440000057220459)
Descriptors: MW 508.51, ALogP 6.18, HBA 6, HBD 2, PSA 106.35, QED 0.25
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)cc3Cl)=NN2c2nc(C)c(C(=O)Nc3ccccc3)s2)cc1OC
InChIKey: HNNSSBQMMYYCQL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by kinase profiling assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 567.5, ALogP 7.38, HBA 7, HBD 1, PSA 76.05, QED 0.25
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3cccc(C(=O)O)c3)nc12
InChIKey: UUPKRFNDWIXGFX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 2.62, HBA 7, HBD 3, PSA 115.34, QED 0.66
Compound (SMILES): Cc1ccccc1Cn1cc(C#N)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIKey: NNZZNVCBDKSSRD-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 357.37, ALogP 4.22, HBA 5, HBD 1, PSA 92.05, QED 0.59
Compound (SMILES): C#Cc1ccc(OCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)cc1C=O
InChIKey: AMLYEKPLFOPNSU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Irreversible inhibition of MCL-1 (unknown origin) measured after 8 hrs
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 597.67, ALogP 7.11, HBA 6, HBD 2, PSA 106.44, QED 0.09
Compound (SMILES): COc1cccc(-c2c[nH]c3ccc(C(=O)N[C@H]4COc5ccccc5N(C)C4=O)cc23)c1
InChIKey: FALDMJXZIXUESV-QFIPXVFZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIP1 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 1269 nM (pChEMBL 5.900000095367432)
Descriptors: MW 441.49, ALogP 4, HBA 4, HBD 2, PSA 83.66, QED 0.5
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4sccn34)n2)cc1-n1cnc(C2CC2)c1
InChIKey: DMHLKRGLCKMJHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) incubated for 0.5 to 5 hrs by TR-FRET assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 459.51, ALogP 4.62, HBA 8, HBD 1, PSA 90, QED 0.41
Compound (SMILES): O=P1(O)Oc2c(-c3cccc4ccccc34)cc3ccccc3c2-c2c(c(-c3cccc4ccccc34)cc3ccccc23)O1
InChIKey: SLYOKZNBLPQLJA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 600.61, ALogP 11.17, HBA 3, HBD 1, PSA 55.76, QED 0.2
Compound (SMILES): Cc1[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(-c5ccccc5)c4)CC3)c2c1C
InChIKey: JYKZUHVJQBUTEZ-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 423.52, ALogP 5.56, HBA 3, HBD 2, PSA 73.91, QED 0.45
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)Nc3ccc(N4CCOCC4)cc3)c(C)c1C2=O
InChIKey: UEIUCJSWGQVRCJ-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 = 272.1 nM (pChEMBL 6.570000171661377)
Descriptors: MW 421.41, ALogP 2.75, HBA 8, HBD 1, PSA 114.88, QED 0.54
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1ccco1
InChIKey: OHGRPTHDVOZVFH-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 412.49, ALogP 4.4, HBA 5, HBD 1, PSA 61.61, QED 0.53
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: NFSUOMQYKJCBRI-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 467.53, ALogP 4.72, HBA 6, HBD 1, PSA 91.61, QED 0.33
Compound (SMILES): CC(NC(=O)c1ccc(S(=O)(=O)F)cc1)c1cccc(S(N)(=O)=O)c1
InChIKey: ASWYKRNQLZCDMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Rate of protein modification at carbonic anhydrase II (unknown origin) fragment assessed as inhibition constant
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 386.43, ALogP 1.48, HBA 5, HBD 2, PSA 123.4, QED 0.75
Compound (SMILES): COc1ccccc1C1CC2(C1)NC(=O)N(c1cncc3ccccc13)C2=O
InChIKey: HNEFARNHWPQPSQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease assessed as hydrolysis of quenched fluorogenic substrate
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 373.41, ALogP 3.62, HBA 4, HBD 1, PSA 71.53, QED 0.71
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)c4cnccn4)cc3)cc2)n1
InChIKey: RPWBBFZMGAXNEI-UQBPGWFLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 323.2 nM (pChEMBL 6.489999771118164)
Descriptors: MW 523.6, ALogP 5.34, HBA 8, HBD 2, PSA 122.23, QED 0.32
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(Cc4cn(CCCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: IFFUROIDILBVEV-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 859.23, ALogP 2.79, HBA 14, HBD 3, PSA 216.26, QED 0.09
Compound (SMILES): O=C1Nc2cccc(Br)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: KCGOATRLORVDAD-POHAHGRESA-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 340.18, ALogP 3.82, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): CC(C)(C)c1ccccc1C1CCCN1c1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)cc1
InChIKey: DCLQZEPCBHEEFG-UHFFFAOYSA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 828.99, ALogP 9.53, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): C=CC(=O)N1C[C@@H](n2cc(-c3ccncc3)c(-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)n2)C[C@@H]1C
InChIKey: BQMYAAKMHSSXAE-LVXARBLLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 533.63, ALogP 5.12, HBA 6, HBD 0, PSA 80.56, QED 0.31
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)n2)C1
InChIKey: LBXOSEFDIDSNPW-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of 6His-tagged TEV-GS fused EGFR D770_N771insNPG mutant (G696 to G1210 reisudes) (unknown origin) expressed in Sf21 cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 519.61, ALogP 4.74, HBA 6, HBD 0, PSA 80.56, QED 0.33
Compound (SMILES): C[C@@]1(C(=O)O)C[C@@H]1C(N)C(=O)O.Cl
InChIKey: QWPZQJSGAWBTFK-YCKZGWIBSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGluR2 receptor expressed in HEK293 cells by IP-1 HTRF assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1cc2c(-c3ccccc3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIKey: PHROOOQUMUVQDS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by Z'-LYTE kinase assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 571.46, ALogP 8.16, HBA 6, HBD 2, PSA 85.37, QED 0.18
Compound (SMILES): CNCCN(C)Cc1ccccc1OC1CCCCC1.Cl.Cl
InChIKey: BLMNRSRFGJKOIV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 276.42, ALogP 3.05, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIKey: WIYTYGLDKRTSHX-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 467.57, ALogP 4.37, HBA 8, HBD 1, PSA 90.62, QED 0.61
Compound (SMILES): C#C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FLHXMLUIEURZLV-QHAWAJNXSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 441.47, ALogP 1.64, HBA 4, HBD 4, PSA 135.51, QED 0.31
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)NCCN3CCCC3)c(C)c1C2=O
InChIKey: KVENUARFAIDWCK-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 = 312.7 nM (pChEMBL 6.5)
Descriptors: MW 357.37, ALogP 1.49, HBA 7, HBD 1, PSA 105.65, QED 0.75
Compound (SMILES): N#Cc1ccc(OCCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CC(=O)N4)cc1
InChIKey: SOURAHLJXNELCQ-FPOVZHCZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by competition binding based scintillation counter analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 388.47, ALogP 2.96, HBA 5, HBD 1, PSA 68.6, QED 0.8
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(Cc4cn(CCOCCOCCOCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: ZCUGEVRXECHJPI-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 963.29, ALogP 1.31, HBA 18, HBD 3, PSA 261.02, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: SXEKWIZGVCOHBD-PIOWIHJBSA-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 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 508.62, ALogP 1.38, HBA 5, HBD 4, PSA 141.83, QED 0.38
Compound (SMILES): COc1ccc(Cc2cc(OC)c(OC)cc2CC(=O)OC(C)(C)C)cc1OC
InChIKey: WYIGIYHUHLKXSH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor expressed in CHO cells assessed as inhibition constant by HTRF method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 402.49, ALogP 4.2, HBA 6, HBD 0, PSA 63.22, QED 0.62
Compound (SMILES): Cc1c([C@H](C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cnn(C(C)(C)C)c1=O
InChIKey: XEEBPOCCHASXNC-LBPRGKRZSA-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 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 437.48, ALogP 3.15, HBA 9, HBD 2, PSA 124.74, QED 0.5
Compound (SMILES): O=C(NC(CNc1ccc(N2CCNC2=O)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: IYDOQPMEINDDIU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.28, ALogP 2.82, HBA 4, HBD 4, PSA 110.77, QED 0.53
Compound (SMILES): Cn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(CC1CCCCC1)c(=O)n2C
InChIKey: OSCYSDMGDDHDPD-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 3.15, HBA 7, HBD 2, PSA 89.64, QED 0.49
Compound (SMILES): NC1=N[C@]2(CCc3cccc(Cl)c3C2)OC1
InChIKey: XGXYGEYUGTVZAR-GFCCVEGCSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to human alpha2A-adrenoceptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 236.7, ALogP 1.91, HBA 3, HBD 1, PSA 47.61, QED 0.75
Compound (SMILES): COc1cc(/C=C2\SC(Nc3ccc(S(N)(=O)=O)cc3)=NC2=O)ccc1OCCc1ccccc1
InChIKey: MPMTVHZSHPLTGP-KQWNVCNZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.61, ALogP 4.05, HBA 7, HBD 2, PSA 120.08, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)cc1
InChIKey: XUVLMVUXNXBTFF-MFOYZWKCSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 360.37, ALogP 3.16, HBA 4, HBD 3, PSA 96.11, QED 0.62
Compound (SMILES): COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: NMUFBBJGOTWCRP-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 = 893.38 nM (pChEMBL 6.050000190734863)
Descriptors: MW 432.52, ALogP 4.12, HBA 5, HBD 2, PSA 76.66, QED 0.3
Compound (SMILES): Cc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)cc(OCc2cccc(C#N)c2)c1CN[C@H](CO)C(=O)O
InChIKey: AJKKZFWOKSTCPX-SSEXGKCCSA-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 = 39.53 nM (pChEMBL 7.400000095367432)
Descriptors: MW 550.61, ALogP 5.18, HBA 7, HBD 3, PSA 128.88, QED 0.17
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2nc3ccccc3[nH]2)n1)C(=O)NCc1ccccc1
InChIKey: YGGURSRNOHLZLN-SANMLTNESA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 607.12, ALogP 5.26, HBA 5, HBD 6, PSA 151.44, QED 0.05
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3cccnc3)C1)C2
InChIKey: RJQGPVBHMYZOSM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 322.41, ALogP 2.46, HBA 4, HBD 0, PSA 49.33, QED 0.87
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: NBZQRKIPBALEHQ-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 = 606.6 nM (pChEMBL 6.21999979019165)
Descriptors: MW 507.65, ALogP 4.11, HBA 8, HBD 2, PSA 122.79, QED 0.36
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3-c2ccccc2)c(C)c1
InChIKey: XYGUWWJXZYCPEF-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 360.42, ALogP 3.78, HBA 6, HBD 1, PSA 61.08, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(NC(=O)c3cccc(Oc4ccccc4)c3)cc(C(=O)O)c2)cc1
InChIKey: IBBNRKNWUOLANV-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Inhibition of recombinant human FABP1 incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 465.55, ALogP 7.39, HBA 3, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(NC(=O)c3cccc(C)n3)cc2)CC1.[I-]
InChIKey: VXDRYIBNGAHNKS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGM1
Assay: Agonist activity at human alpha9 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 353.49, ALogP 3.32, HBA 3, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): CCSc1cc(OC)c(C2CCCNC2)cc1OC
InChIKey: ZTWWHMHPTKSAHC-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 281.42, ALogP 3.28, HBA 4, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): O=C(OCC1c2ccccc2-c2ccccc21)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: KYYMUZDBUHXFON-XONQAIMGSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 629.63, ALogP 8.32, HBA 4, HBD 1, PSA 61.46, QED 0.23
Compound (SMILES): FC(F)(F)c1cccc(Br)c1CSc1nnc(-c2cnccn2)o1
InChIKey: IWHXSRCTUAUFIM-UHFFFAOYSA-N
Target: Piezo-type mechanosensitive ion channel component 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92508
Assay: Agonist activity at human PIEZO1 overexpressing HEK293-A cells co-expressing mCherry-piezo1 assessed as induction of calcium influx by fluo-3 based real-time flow cytometric analysis
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 417.21, ALogP 4.6, HBA 6, HBD 0, PSA 64.7, QED 0.58
Compound (SMILES): COc1cc(C2CCCNC2)c(OC)cc1SC(C)C
InChIKey: GWAKJYASECCTBF-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.45, ALogP 3.67, HBA 4, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): C#CCCC[N+]1=C(/C=C/C2=C3Oc4cc(OC(=O)C5CC5)ccc4C=C3CCC2)C(C)(C)c2ccccc21.[I-]
InChIKey: PFXLLTPEBDZMTO-ZJSKVYKZSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate preincubated for 5 mins followed by substrate addition and measured immediately by Ellmans method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.65, ALogP 7.26, HBA 3, HBD 0, PSA 38.54, QED 0.13
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4ccc(F)nc4)cn(C)c3c2)cc1C#Cc1cn(C)c2cc([N+](=O)[O-])ccc12
InChIKey: FJHRXQKRZFQECU-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 557.59, ALogP 6.74, HBA 6, HBD 1, PSA 94.99, QED 0.11
Compound (SMILES): C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)CCl)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: XQECDPKLDAEYEC-RBTNQOKQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 484, ALogP 5.94, HBA 3, HBD 1, PSA 62.3, QED 0.32
Compound (SMILES): CN1C[C@H]2CC[C@@H](C1)N2c1cccc(O)c1
InChIKey: SUUDUJMWHCCXPS-TXEJJXNPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 = 121.73 nM (pChEMBL 6.920000076293945)
Descriptors: MW 218.3, ALogP 1.68, HBA 3, HBD 1, PSA 26.71, QED 0.78
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CCNC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2
InChIKey: YFYVCZRWYUUBRH-UAXHHORHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 642.23, ALogP 6.04, HBA 8, HBD 1, PSA 105.37, QED 0.24
Compound (SMILES): CCCCC#Cc1nc2c(NCc3cccc(I)c3)nc(-c3cccs3)nc2n1[C@@H]1OC[C@@H](O)[C@H]1O
InChIKey: YATQMDWEZLNFQY-NDKUEENFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand I-AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 615.5, ALogP 4.56, HBA 9, HBD 3, PSA 105.32, QED 0.16
Compound (SMILES): O=C(COc1ccc(CO)cc1)Nc1ccc2nc[nH]c2c1
InChIKey: NWHJHVRQLMPTRZ-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 297.31, ALogP 2.07, HBA 4, HBD 3, PSA 87.24, QED 0.67
Compound (SMILES): CC(C)N1CCCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3ccccc23)CC1
InChIKey: QMKLOIDZBNHGIV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using H-D-Phe-Pip-Arg-pNA-2HCl as substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 455.57, ALogP 3.68, HBA 8, HBD 1, PSA 93.17, QED 0.5
Compound (SMILES): C1=C(c2ccc3c(c2)CC3)CNCC1
InChIKey: MOJPEWKNYNURQQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to human alpha2A-adrenoceptor
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 185.27, ALogP 2.16, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C(N)=O)c1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: SJXIJJJBKYJBIP-XODKDNOYSA-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 515.64, ALogP 1.27, HBA 7, HBD 4, PSA 154.72, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCCNC(=O)c1cccnc1)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: GCHQKBCBMDICSS-XOSRQJHASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1091.37
Compound (SMILES): Cc1c(Br)cccc1N1CC(c2nc3ccccc3n2C)CC1=O
InChIKey: OUIOYSFTJZAARC-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 = 174.2 nM (pChEMBL 6.760000228881836)
Descriptors: MW 384.28, ALogP 4.16, HBA 3, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(Cl)c4)CC3)c12
InChIKey: IQGYBZFTFHGTMC-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 367.84, ALogP 4.24, HBA 3, HBD 2, PSA 73.91, QED 0.71
Compound (SMILES): C[C@H](NC(=O)c1cn(CC(=O)NCCc2ccc(Cl)cc2)c2cc(C(F)(F)F)ccc2c1=O)c1ccccc1
InChIKey: OGEUJIWCMKUMMP-SFHVURJKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of human USP10 deubiquitinase activity using Ubiquitin 7-amino-4-carbamoylmethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 555.98, ALogP 5.52, HBA 4, HBD 2, PSA 80.2, QED 0.3
Compound (SMILES): COc1ccc(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4ccc(OC)cc4)cc4ccccc4c2-3)cc1
InChIKey: WZAHTRYNNHMVQN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 560.54, ALogP 8.88, HBA 5, HBD 1, PSA 74.22, QED 0.22
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(Cc4ccccc4C)c3n1)CN(C)CC2
InChIKey: CPMIVBVUANZVHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 456.55, ALogP 3.47, HBA 8, HBD 2, PSA 98.3, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CS/C2=N\C(=O)c2ccccc2)cc1
InChIKey: ZZWMVDSTIUWVEM-VLGSPTGOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 375.43, ALogP 1.61, HBA 5, HBD 1, PSA 109.9, QED 0.88
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(N)=O)CCC3)n1
InChIKey: FSQGWBXWGNWEAV-CMDGGOBGSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.43, ALogP 2.41, HBA 7, HBD 1, PSA 103.99, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4[nH]nc(-c5ccc(C6(C#N)CC6)cc5)c4c3)cc2)CC1
InChIKey: DHMSZJHJMNFYMS-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 = 349.45 nM (pChEMBL 6.460000038146973)
Descriptors: MW 434.55, ALogP 4.6, HBA 5, HBD 1, PSA 71.84, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc(C[C@@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(C)=O)C(C)(C)C)C(N)=O)cc2)cc1F
InChIKey: DNEDIVLXCODAAR-BQXRJHOYSA-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 > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 556.64, ALogP 1.53, HBA 6, HBD 4, PSA 151.06, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: QPFJNHXPQPGBKM-VOQSQWAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1028.31
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccc(F)cc4O)CC[C@@H]32)N1
InChIKey: BMYDNZBCPOEYRY-WMZOPIPTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5-HT2A receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 397.45, ALogP 2.93, HBA 5, HBD 2, PSA 65.04, QED 0.76
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CC(CF)C4)nn3)CC2)cc1Cl
InChIKey: XACQPTSYYMCBNT-QAQDUYKDSA-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 = 59.36 nM (pChEMBL 7.230000019073486)
Descriptors: MW 443.91, ALogP 3.53, HBA 6, HBD 1, PSA 91.14, QED 0.73
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc3c(c2)/C(=C/c2ncc[nH]2)C(=O)N3)c1
InChIKey: SUWGRRZOQQHITR-YBEGLDIGSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 355.36, ALogP 3.03, HBA 4, HBD 3, PSA 110.67, QED 0.63
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c(OC)c1
InChIKey: YNUSHILWQLXQLV-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.44, ALogP 3.61, HBA 7, HBD 1, PSA 70.31, QED 0.74
Compound (SMILES): CN(C)C(=O)Oc1cccc(NC(=O)N2CC=C(c3ncnc4[nH]cc(C5CC5)c34)CC2)c1
InChIKey: VWRYMUFITYHURU-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 446.51, ALogP 4.22, HBA 5, HBD 2, PSA 103.45, QED 0.62
Compound (SMILES): Cc1ccc(-c2noc(Cc3cccc(-c4cccs4)c3)n2)cc1NCc1ccc(C(=O)O)s1
InChIKey: OQCJWXPRTROLHE-UHFFFAOYSA-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 487.61, ALogP 6.74, HBA 7, HBD 2, PSA 88.25, QED 0.25
Compound (SMILES): O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: UKBGIJBHJZPPRE-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) using L-pNA as susbtrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 387.32, ALogP 2.62, HBA 6, HBD 1, PSA 89.77, QED 0.7
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C(C)C)c(=O)n3C2CCCC2)c(C)c1
InChIKey: GPXXXNZLVDURAZ-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 380.49, ALogP 4.95, HBA 6, HBD 1, PSA 61.08, QED 0.68
Compound (SMILES): CC(=O)N1CCN(CC(=O)NCC2(Cc3ccccc3)CCN(Cc3ccccc3)CC2)CC1.Cl
InChIKey: WTYAOOAAYPPFEQ-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 462.64, ALogP 2.79, HBA 4, HBD 1, PSA 55.89, QED 0.66
Compound (SMILES): CCCCCCCCCc1nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc2ccccc2)cc2c1[nH]c1ccccc12
InChIKey: JEKTVRHJBCGHFJ-PMERELPUSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 617.24, ALogP 7.01, HBA 4, HBD 5, PSA 122.76, QED 0.04
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CC5)c4)ncc3c2)c1
InChIKey: YFKFMRKJGPZRSA-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of flag-tagged DDR1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 17.18 nM (pChEMBL 7.760000228881836)
Descriptors: MW 554.58, ALogP 7.72, HBA 6, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2scnc2C)cc1)C(N)=O)C(C)(C)C
InChIKey: SKFXONWLJMPBAK-XWSHUIEDSA-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 > 51800 nM (pChEMBL 4.285999774932861)
Descriptors: MW 529.66, ALogP 1.14, HBA 7, HBD 4, PSA 154.72, QED 0.4