lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2scnc2C)c(C)cc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C
InChIKey: GHPGTOYKAZPYSV-JCTONOIOSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 551.71, ALogP 3.15, HBA 7, HBD 3, PSA 135.42, QED 0.48
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5cccc(C(F)(F)F)c5)c4)C3)c2)cc1
InChIKey: DSEQKAZOJLJTRO-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 728.86, ALogP 7.73, HBA 6, HBD 1, PSA 109.85, QED 0.18
Compound (SMILES): COc1c(NCc2ccc(OCc3cccc(C#N)c3)c(CNCCO)c2)cccc1-c1ccc2ccccc2c1
InChIKey: RYNQWAMUWLZKDZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 543.67, ALogP 6.66, HBA 6, HBD 3, PSA 86.54, QED 0.15
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2cc(-c2cccc4cccc(C)c24)n3C)C[C@@H]1CC#N
InChIKey: ZYBYKTHIGYVFTG-DQEYMECFSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of KRAS G12C mutant/SOS1 (unknown origin) interaction incubated for 2 hrs in presence of GTP by HTRF assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 563.71, ALogP 4.69, HBA 8, HBD 0, PSA 90.52, QED 0.3
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cnccc1-c1ccc(C(F)(F)F)cc1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: WWVNWRHJFWKQHE-FQEVSTJZSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: P26718
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.41, ALogP 5.48, HBA 3, HBD 1, PSA 62.3, QED 0.46
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(F)cc1F
InChIKey: QTYRKAJCKPDQQN-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 388.39, ALogP 4.02, HBA 3, HBD 2, PSA 75.27, QED 0.69
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCC1C(=O)O
InChIKey: JKKHUZMARVOQRC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 479.96, ALogP 5.5, HBA 5, HBD 1, PSA 68.23, QED 0.5
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(Cl)cn3)cc12
InChIKey: HVBQLGWWTGUETJ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 338.8, ALogP 3.53, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): CC(=O)N1CCN(Cc2cc(Cl)c(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C)cc2OCc2cccc(C#N)c2)C1=O
InChIKey: PPDWPHYHTCOCNH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 638.12, ALogP 6.9, HBA 7, HBD 0, PSA 101.33, QED 0.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: QNRUORJQLXYTDC-JCXACBGASA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1783.99
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5cccc(C#N)c5)c4)C3)c2)cc1
InChIKey: WNGBIDMGTQTQKY-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 685.87, ALogP 6.58, HBA 7, HBD 1, PSA 133.64, QED 0.2
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1F
InChIKey: DPGPPDKBMUPPOH-WYGDDPHOSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 548.66, ALogP 3.43, HBA 6, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): CC(=O)N1CC2(CC(Nc3cc4c(cn3)C3(CC3)CN(C[C@H](O)CN3CCc5ccccc5C3)C4=O)C2)C1
InChIKey: PEYPSWDNEDTZFS-XMMPIXPASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 515.66, ALogP 2.41, HBA 6, HBD 2, PSA 89.01, QED 0.61
Compound (SMILES): Cc1ncsc1-c1cc(Cl)c(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1Cl
InChIKey: VKQQGVJNWMTGCV-QGCDCVKKSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 592.55, ALogP 3.84, HBA 7, HBD 3, PSA 135.42, QED 0.45
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3ccc(C(=O)N4C[C@@H](F)C[C@@H]4C)nc3n2)c(C)c1
InChIKey: ORJFLBCRKBUXQS-ZFWWWQNUSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 458.52, ALogP 2.56, HBA 7, HBD 2, PSA 117.18, QED 0.6
Compound (SMILES): N=C(N)NCCCC[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCN)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: XHFLFEYJDRCXQQ-HMYDPALQSA-N
Target: NRP2-VEGA (PROTEIN COMPLEX), Homo sapiens
UniProt: P15692
Assay: Inhibition of human biotinylated-VEGFA165 binding to recombinant human NRP-2 measured after 2 hrs by chemiluminescent based ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 827.07, ALogP -3.18, HBA 12, HBD 15, PSA 375.87, QED 0.02
Compound (SMILES): Nc1ncnc2c1c(Cl)cn2[C@@H]1C[C@H](c2ccc3cc(CNCC45CC(F)(C4)C5)[nH]c3c2)[C@@H](O)[C@H]1O
InChIKey: JYDDDMDGTVIUPW-INZZEXGYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3/full length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using synthetic RNA 5'P-uacacucgaucuggacuaaagcugcuc-3' and SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by RF/MS analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 511, ALogP 3.58, HBA 7, HBD 5, PSA 125.01, QED 0.27
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1C
InChIKey: FZEPAZRIEAMJFE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1 (unknown origin)/PD-L1 (unknown origin) interaction by HTRF binding assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 568.68, ALogP 3.43, HBA 8, HBD 6, PSA 148.5, QED 0.13
Compound (SMILES): COc1cc2c(cc1CN[C@@H](CO)C(=O)O)C(=O)N(c1cccc(-c3ccccc3)c1C)C2=O
InChIKey: CUQPAAUFONWYPW-NRFANRHFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 460.49, ALogP 3.01, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): Cc1c(OCc2nnc(SCc3ccc(CNCCCO)cc3)o2)cccc1-c1ccccc1
InChIKey: TYGUYMGTICMMGB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.61, ALogP 5.39, HBA 7, HBD 2, PSA 80.41, QED 0.21
Compound (SMILES): CC1CCCN(CCCNC(=O)C2=Cc3sc4c(c3CS2)CCCC4)C1
InChIKey: KTLYLDMTGYBKTC-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full-length recombinant beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated BCL9-HD2 (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 90 mins by AlphaScreen assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.62, ALogP 4.45, HBA 4, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ASENWIXKWCTTFJ-YOQBCQARSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at nAChR alpha3beta4 in human SH-SY5Y cells assessed as increase in intracellular calcium level preincubated for 10 mins followed by nicotine addition measured after 30 mins by FLIPR assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1738.03
Compound (SMILES): CC(C)c1cc(N[C@@H]2CCNC2)n2nccc2n1
InChIKey: ONCMRTXASZMNLB-SNVBAGLBSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 245.33, ALogP 1.63, HBA 5, HBD 2, PSA 54.25, QED 0.86
Compound (SMILES): COc1cc2c(cc1CN[C@@H](C)C(=O)O)C(=O)N(c1cccc(-c3ccccc3)c1C)C2=O
InChIKey: YFUCEFDXVGJLAF-INIZCTEOSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 444.49, ALogP 4.03, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CNCCOCCOCCOCCOCCC(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: FTYVHWFOWYVOOL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 776.28, ALogP 6.14, HBA 12, HBD 2, PSA 159.85, QED 0.08
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2CNCCO)c1
InChIKey: DSELNKYPNSPLEU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 517.99, ALogP 5.65, HBA 6, HBD 2, PSA 87.4, QED 0.25
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCC(C(=O)NO)CC1
InChIKey: TZHTXEUYZZJXEB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 766.33 nM (pChEMBL 6.119999885559082)
Descriptors: MW 509, ALogP 5.17, HBA 6, HBD 2, PSA 80.26, QED 0.35
Compound (SMILES): O=C1NC(N[C@H]2COCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: URXJBXVGNBGIJA-CGGDQNISSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.4, ALogP 0.86, HBA 7, HBD 3, PSA 95.84, QED 0.7
Compound (SMILES): Cc1ccnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1
InChIKey: CJARMIUZBYDZBZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 351.29, ALogP 2.69, HBA 7, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): CN1CC[C@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)C1
InChIKey: WKJFWQDWRXBVAI-DUBGADTFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.48, ALogP -1.15, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2cc(-c2cccc4cccc(C)c24)n3C)C[C@@H]1CC#N
InChIKey: HCSKCYFFHLJNOD-AWYDNWMNSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of KRAS G12C mutant/SOS1 (unknown origin) interaction incubated for 2 hrs in presence of GTP by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 607.73, ALogP 5.17, HBA 8, HBD 0, PSA 90.52, QED 0.27
Compound (SMILES): O=C1NC(NC2CCCCC2(F)F)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DCJOTKUJWJFCSP-GHXNOFRVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.41, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): COC(=O)[C@@H](N)CCNC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UGMFITXTVCKADG-GPNFVODBSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 474.48, ALogP -1.96, HBA 13, HBD 5, PSA 205.66, QED 0.24
Compound (SMILES): O=C1NC(N[C@@H](CO)CC2CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: PEICIAVUWSXRGP-KXQKXUNCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 1.87, HBA 6, HBD 3, PSA 86.61, QED 0.72
Compound (SMILES): COc1c(CC(C)OC(=O)c2c(C)cc(O)cc2C)c2c3c(CC(C)OC(=O)c4c(C)cc(O)cc4O)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43
InChIKey: SGWJRVUEKKKZMZ-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-Catenin/GST-tagged TCF4 protein-protein interaction in human HCT-116 cells incubated for 24 hrs by immunoprecipitation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 848.85, ALogP 6.96, HBA 15, HBD 5, PSA 224.81, QED 0.05
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@H]4C[C@H](O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: YTXKMZOGMURVMI-PYOAPYPISA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 429.44, ALogP -1.33, HBA 11, HBD 5, PSA 173.57, QED 0.34
Compound (SMILES): O=C1NC(N[C@@H]2CCCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JXQZHHAAJMQJKU-PZHUPROXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.4, ALogP 1.89, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): CN1CCN(c2ccc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cc2)CC1
InChIKey: LYYKJBQTIFDJMU-UNOMPAQXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.53, ALogP 2.99, HBA 7, HBD 2, PSA 72.86, QED 0.64
Compound (SMILES): Cc1cnc(OCc2nnn(-c3cccc(C(F)F)c3)c2C)nc1
InChIKey: VCMPLIZYKYHCOI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 331.33, ALogP 3.19, HBA 6, HBD 0, PSA 65.72, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: ORIAQJBEIAJSHN-HCFKQQSISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence based assay
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 727.82, ALogP 2.01, HBA 7, HBD 8, PSA 223.93, QED 0.17
Compound (SMILES): Cc1cnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)nc1
InChIKey: SFJAFALJAQCZQG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 351.29, ALogP 2.69, HBA 7, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5cccc(C(F)(F)F)c5)c4)C3)c2)cc1
InChIKey: DSEQKAZOJLJTRO-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent human HCT-116 cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 728.86, ALogP 7.73, HBA 6, HBD 1, PSA 109.85, QED 0.18
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN(c5ccccn5)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: NUHHNNRRHVNOSH-UGCAPWQASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 519.57, ALogP 0.21, HBA 12, HBD 4, PSA 169.47, QED 0.29
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cnccc1-c1ccc(C(F)(F)F)cc1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: WWVNWRHJFWKQHE-FQEVSTJZSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26718
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 513.41, ALogP 5.48, HBA 3, HBD 1, PSA 62.3, QED 0.46
Compound (SMILES): CO[C@@]1(c2cc(C)cc(-c3cc(C)n4cnc(NC(N)=O)cc34)n2)CCOC1
InChIKey: KCNDGFPTNZEEGQ-FQEVSTJZSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/TYK2 signal transduction pathway in human PBMC cells assessed as IL-23 induced p-STAT4 level by AlphaLISA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 381.44, ALogP 2.77, HBA 6, HBD 2, PSA 103.77, QED 0.72
Compound (SMILES): O=C1NC(N[C@@H]2c3ccccc3C[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BULHRWBHKAVJMT-AYUBBMQVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 2.37, HBA 6, HBD 3, PSA 86.61, QED 0.6
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5cccc(C#N)c5)c4)C3)c2)cc1
InChIKey: WNGBIDMGTQTQKY-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent human HCT-116 cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 685.87, ALogP 6.58, HBA 7, HBD 1, PSA 133.64, QED 0.2
Compound (SMILES): CN1CCN(c2cnc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)nc2)CC1
InChIKey: HMDPCTZKMDHQTP-PXNMLYILSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.5, ALogP 1.78, HBA 9, HBD 2, PSA 98.64, QED 0.62
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1F
InChIKey: DPGPPDKBMUPPOH-WYGDDPHOSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to biotinylated VHL/Elongin B/Elongin C (unknown origin) immobilized in SA sensor chip assessed as dissociation constant by SPR analysis
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 548.66, ALogP 3.43, HBA 6, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): N=C(N)NCCCC[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCN)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: XHFLFEYJDRCXQQ-HMYDPALQSA-N
Target: NRP2-VEGA (PROTEIN COMPLEX), Homo sapiens
UniProt: P15692
Assay: Inhibition of human biotinylated-VEGFA165 binding to recombinant human NRP-2 measured after 2 hrs by chemiluminescent based ELISA
Measurement: IC50 = 475.34 nM (pChEMBL 6.320000171661377)
Descriptors: MW 827.07, ALogP -3.18, HBA 12, HBD 15, PSA 375.87, QED 0.02
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1C
InChIKey: FZEPAZRIEAMJFE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 568.68, ALogP 3.43, HBA 8, HBD 6, PSA 148.5, QED 0.13
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc5ccc(N6CCC6)nc5c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: DMOUDASMWZDGHT-NBCVKUGOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 541.57, ALogP 1.43, HBA 12, HBD 4, PSA 169.47, QED 0.26
Compound (SMILES): CN1CCC(N(C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)C2CC2)CC1
InChIKey: ZSVCPMWFSPWQGY-CMCWBKRRSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 496.57, ALogP 0.12, HBA 11, HBD 3, PSA 147.79, QED 0.45
Compound (SMILES): O=C1NC(NCCCn2ccnc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: QVYXLOYBJBMXNP-ZSOIEALJSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.42, ALogP 2, HBA 7, HBD 2, PSA 84.2, QED 0.54
Compound (SMILES): O=C1NC(NCC(O)Cc2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: MCNDTHVVURYHKT-MFOYZWKCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 2.32, HBA 6, HBD 3, PSA 86.61, QED 0.59
Compound (SMILES): O=C1NC(N[C@H]2CCCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RUQXGVGYNKIGJD-HWRLVWNTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CC(C)C[C@H](COC(C)(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: FRPUHWUHZZNNOB-GESOSKEOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.55, ALogP 3.94, HBA 6, HBD 2, PSA 75.61, QED 0.72
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N4CCNC(=O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: XMBSMCIWNHQQQD-QCUYGVNKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 442.44, ALogP -2.01, HBA 11, HBD 4, PSA 173.65, QED 0.36
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccccc1.[I-]
InChIKey: UQIFOUORPWMOCM-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 222.35, ALogP 2.94, HBA 1, HBD 0, PSA 9.23, QED 0.64
Compound (SMILES): COc1cc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: SYFLFCXAJNSJDI-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 co-expressed with full length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using (5'P-UACACUCGAUCUGGACUAAAGCUGCUC-3') as substrate pre-treated for 60 mins followed by substrate addition and measured for 1 hr by RapidFire mass spectrometry analysis
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 442.53, ALogP 3.42, HBA 8, HBD 2, PSA 97.95, QED 0.38
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: ORIAQJBEIAJSHN-HCFKQQSISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in vascular cell adhesion molecule 1-induced cell adhesion coated wells by fluorescence based assay
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 727.82, ALogP 2.01, HBA 7, HBD 8, PSA 223.93, QED 0.17
Compound (SMILES): CO[C@@]1(c2cc(C)cc(-c3cc(C)n4cnc(NC(N)=O)cc34)n2)CCOC1
InChIKey: KCNDGFPTNZEEGQ-FQEVSTJZSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/TYK2 signal transduction pathway in human PBMC cells assessed as IL-12 induced p-STAT4 level by AlphaLISA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 381.44, ALogP 2.77, HBA 6, HBD 2, PSA 103.77, QED 0.72
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccc(OC(F)(F)F)cc4)n3n2)CC1
InChIKey: OASIBPCMUMJODE-AQYVVDRMSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 6587 nM (pChEMBL 5.179999828338623)
Descriptors: MW 615.68, ALogP 5.5, HBA 9, HBD 3, PSA 126.88, QED 0.24
Compound (SMILES): CC(=O)N1CC2(CC(Nc3cc4c(cn3)C3(CC3)CN(C[C@H](O)CN3CCc5ccccc5C3)C4=O)C2)C1
InChIKey: PEYPSWDNEDTZFS-XMMPIXPASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 515.66, ALogP 2.41, HBA 6, HBD 2, PSA 89.01, QED 0.61
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1C
InChIKey: FZEPAZRIEAMJFE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1 (unknown origin) expressed in Jurkat T cells co-transfected with NFAT response element/PD-L1 (unknown origin) expressed in CHO-K1 cells by reporter bioassay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 568.68, ALogP 3.43, HBA 8, HBD 6, PSA 148.5, QED 0.13
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: ORIAQJBEIAJSHN-HCFKQQSISA-N
Target: Integrin alpha4/beta7 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Binding affinity to alpha4beta7 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in mucosal vascular add-ressin cell adhesion molecule 1 coated wells by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 727.82, ALogP 2.01, HBA 7, HBD 8, PSA 223.93, QED 0.17
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: ORIAQJBEIAJSHN-HCFKQQSISA-N
Target: Integrin alpha-M/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Binding affinity to alphaMbeta2 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in fibrinogen coated wells by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 727.82, ALogP 2.01, HBA 7, HBD 8, PSA 223.93, QED 0.17
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC#N)c4)ccc32)cc1OC
InChIKey: CAWABSRZIMATJO-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Inhibition of AMPK alpha1/beta2/gamma1 (unknown origin) using SAMStide as substrate incubated for 45 to 60 mins in presence of 5'AMP and ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 648.7 nM (pChEMBL 6.190000057220459)
Descriptors: MW 430.47, ALogP 3.18, HBA 8, HBD 1, PSA 106.99, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: ORIAQJBEIAJSHN-HCFKQQSISA-N
Target: Integrin alpha1/beta2 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P56199
Assay: Binding affinity to alpha1beta2 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in ICAM-1 coated wells by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 727.82, ALogP 2.01, HBA 7, HBD 8, PSA 223.93, QED 0.17
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: ORIAQJBEIAJSHN-HCFKQQSISA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Binding affinity to alpha5beta1 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 727.82, ALogP 2.01, HBA 7, HBD 8, PSA 223.93, QED 0.17
Compound (SMILES): O=C(O)/C=C/C(=O)O.[2H]C([2H])(Cc1c[nH]c2ccccc12)N(C)C
InChIKey: OHMVTPSXVQQKPA-IOHXQUACSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [125I]-epibatidine from human recombinant nAChR alpha3beta4 receptor expressed in CHO-K1 cells incubated for 60 mins by spectrophotometric analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 188.27, ALogP 2.27, HBA 1, HBD 1, PSA 19.03, QED 0.78
Compound (SMILES): O=C(O)/C=C/C(=O)O.[2H]C([2H])(Cc1c[nH]c2ccccc12)N(C)C
InChIKey: OHMVTPSXVQQKPA-IOHXQUACSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [125I]-epibatidine from human recombinant nAChR alpha3beta4 receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 60 mins by spectrophotometric analysis
Measurement: Ki = 3180 nM (pChEMBL 5.5)
Descriptors: MW 188.27, ALogP 2.27, HBA 1, HBD 1, PSA 19.03, QED 0.78
Compound (SMILES): Cc1cc(-c2scnc2C)c(C)cc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C
InChIKey: GHPGTOYKAZPYSV-JCTONOIOSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 551.71, ALogP 3.15, HBA 7, HBD 3, PSA 135.42, QED 0.48
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1F
InChIKey: DPGPPDKBMUPPOH-WYGDDPHOSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 548.66, ALogP 3.43, HBA 6, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): Cc1ncsc1-c1cc(Cl)c(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1Cl
InChIKey: VKQQGVJNWMTGCV-QGCDCVKKSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 592.55, ALogP 3.84, HBA 7, HBD 3, PSA 135.42, QED 0.45
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1F
InChIKey: DPGPPDKBMUPPOH-WYGDDPHOSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to biotinylated VHL/Elongin B/Elongin C (unknown origin) immobilized in SA sensor chip assessed as dissociation constant by SPR analysis
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 548.66, ALogP 3.43, HBA 6, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC#N)c4)ccc32)cc1OC
InChIKey: CAWABSRZIMATJO-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPK alpha1/beta2/gamma1 (unknown origin) using SAMStide as substrate incubated for 45 to 60 mins in presence of 5'AMP and ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 648.7 nM (pChEMBL 6.190000057220459)
Descriptors: MW 430.47, ALogP 3.18, HBA 8, HBD 1, PSA 106.99, QED 0.48
Compound (SMILES): CS(=O)(=O)n1cc2c(n1)CN(CC(=O)N1C(=O)S/C(=C\c3ccc(NC(=O)c4cc(O)c(O)c(O)c4)cc3)C1=O)C2
InChIKey: UJMBTYHHCCVYCT-IOXNKQMXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 599.6, ALogP 1.64, HBA 13, HBD 4, PSA 199.44, QED 0.24
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N1C(=O)S/C(=C\c2ccc(F)c(F)c2)C1=O
InChIKey: TXEHGWUDKGYZKS-UYRXBGFRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 507.54, ALogP 2.53, HBA 7, HBD 0, PSA 95.07, QED 0.57
Compound (SMILES): NC1CCCN(C(=O)c2cnccc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: BXKDUDVMHYZJAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 443.48, ALogP 3.3, HBA 6, HBD 2, PSA 101.21, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(Br)c2)CC1
InChIKey: CFYABQJYUMOOIP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 549.84, ALogP 5.38, HBA 7, HBD 2, PSA 73.39, QED 0.4
Compound (SMILES): c1ccc2[nH]c(-c3n[nH]cc3NCc3ccncc3)nc2c1
InChIKey: ONRTYCGQTNDXFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 1780.3 nM (pChEMBL 5.75)
Descriptors: MW 290.33, ALogP 2.96, HBA 4, HBD 3, PSA 82.28, QED 0.54
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1cccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: KBJYFRPECMJXDG-ZVBGSRNCSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 203.89 nM (pChEMBL 6.690000057220459)
Descriptors: MW 447.86, ALogP 1.28, HBA 6, HBD 4, PSA 153.35, QED 0.33
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(=O)(=O)C(C)C)CC3)c(F)c2)n1
InChIKey: MAJOHWJBKUBJJW-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 550.66, ALogP 5.17, HBA 8, HBD 1, PSA 111.45, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CCN(CCOC)C2
InChIKey: UALGLNGYKIOGDV-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 566.49, ALogP 6.2, HBA 6, HBD 2, PSA 92.37, QED 0.23
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(-c2cccc(CO)c2)s1
InChIKey: VOMIPCMFPBLWEB-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.38, ALogP 4.3, HBA 3, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): CC(CCc1ccc(O)cc1)NC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: DLKPGOFPPWSGPQ-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.53, ALogP 3.32, HBA 4, HBD 3, PSA 98.74, QED 0.64
Compound (SMILES): Cc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(C)cccc1Cl
InChIKey: WDHYKXUAVUCZCF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgamma (unknown origin) incubated for 1 hr by TR-FRET method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 410.88, ALogP 5.42, HBA 5, HBD 1, PSA 72.19, QED 0.49
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccn1Cc1ccc(Cl)cc1
InChIKey: SZDQXRHJAXIAJL-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 472.98, ALogP 4.7, HBA 6, HBD 2, PSA 93.09, QED 0.41
Compound (SMILES): CCCc1noc(N2CCC(Oc3ncnc4c(-c5ccc(S(C)(=O)=O)cc5F)csc34)CC2)n1
InChIKey: FHDJVIAIMMYCGJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells preincubated for 5 hrs followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 517.61, ALogP 4.28, HBA 10, HBD 0, PSA 111.31, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1n[nH]c2ccc(OC(C)c3c(Cl)cncc3Cl)cc12
InChIKey: LMXVXVRNOOYSEV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 453.33, ALogP 6.2, HBA 4, HBD 2, PSA 79.9, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(C)cccn34)n2)c(OC)cc1N(C)CCN1CCOCC1
InChIKey: UMBHEOONYLGJAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 542.64, ALogP 3.74, HBA 10, HBD 2, PSA 109.15, QED 0.29