lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)cc1CS(C)(=O)=O
InChIKey: QXBWYVCMKYHWQB-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 450.56, ALogP 3.76, HBA 6, HBD 2, PSA 101.05, QED 0.61
Compound (SMILES): CCCCN(CCCC)CCCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: KBZBDNZQRHGKOS-RNPORBBMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 802.11, ALogP 10.38, HBA 9, HBD 0, PSA 116.28, QED 0.1
Compound (SMILES): COc1ccc(F)c(C(CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: KOEKYFXXQCXXER-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.53, ALogP 4.35, HBA 5, HBD 2, PSA 74.69, QED 0.53
Compound (SMILES): COCCOc1cccc([C@@H](CC(=O)O)CN2CC(SCCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: FKPVHJSIFLGYPR-NRFANRHFSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 485.65, ALogP 3.68, HBA 7, HBD 2, PSA 83.92, QED 0.42
Compound (SMILES): CC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC32CC2)CC1
InChIKey: IRYXSELPLSAVII-AREMUKBSSA-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 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 502.66, ALogP 3.02, HBA 5, HBD 2, PSA 76.12, QED 0.64
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2occc2n1
InChIKey: SEIVVMKOWISPJI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 605.62, ALogP 6.61, HBA 10, HBD 0, PSA 104.22, QED 0.2
Compound (SMILES): COC(=O)C[C@H](N)C(=O)N1Cc2ccc(-c3cccc(-c4ccccc4)c3C)cc2C1
InChIKey: ILADXEQTCVNGST-DEOSSOPVSA-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/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 415.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 414.51, ALogP 4.06, HBA 4, HBD 1, PSA 72.63, QED 0.64
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2C(F)(F)F)s1)C(=O)O
InChIKey: CADVOLMVMDOCSN-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 358.34, ALogP 2.58, HBA 4, HBD 3, PSA 92.42, QED 0.77
Compound (SMILES): CCCNNC(=O)CCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: MDQMXDZIXPLRSO-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) interaction assessed as inhibition rate at 1 uM by HTRF assay relative to control
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 460.62, ALogP 5.02, HBA 5, HBD 3, PSA 75.28, QED 0.25
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(C(=O)N[C@@H](COC(C)(C)C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: JXBADJYZQFTIMU-QHCPKHFHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 0.231 nM (pChEMBL 9.640000343322754)
Descriptors: MW 577, ALogP 5.93, HBA 5, HBD 3, PSA 109.42, QED 0.31
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3CCOCC3)nc2OCC(F)(F)F)c1
InChIKey: UREQYZLUIZRHGU-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 439.43, ALogP 3.11, HBA 6, HBD 1, PSA 72.92, QED 0.71
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc(C)c(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)n1
InChIKey: QFLQLFOKGDBPLM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 579.63, ALogP 6.17, HBA 9, HBD 0, PSA 91.08, QED 0.26
Compound (SMILES): COc1cncc(-c2cn(C(C)(C)c3ccc(N4CCC[C@@H](NCC5CCC5)C4)nn3)nn2)c1
InChIKey: OSIULPFWOLTVBD-HXUWFJFHSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.6, ALogP 3.28, HBA 9, HBD 1, PSA 93.88, QED 0.55
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NCC4CO4)CC3)nc2n1C1CCCC1
InChIKey: HKIAQLBLDODFTJ-JHNFVTJISA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using CTD3 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426.57, ALogP 2.96, HBA 7, HBD 2, PSA 87.61, QED 0.66
Compound (SMILES): CC(C)c1ncccc1-c1nc(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2occc2n1
InChIKey: MPUQXOUYHDRFOP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 576.62, ALogP 7.45, HBA 8, HBD 0, PSA 82.1, QED 0.21
Compound (SMILES): CC(C)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc2nc(N)ccc2c1
InChIKey: YFJDCURHPCOISW-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM/MTA followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.43, ALogP 5.13, HBA 3, HBD 1, PSA 59.22, QED 0.64
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3C4CCC3COC4)nc2OCC(F)(F)F)c1
InChIKey: GUCRBMWGHCFQLC-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 465.47, ALogP 3.64, HBA 6, HBD 1, PSA 72.92, QED 0.67
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWFFPXLWFCYACI-MVNQZMKCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.64, ALogP 5.06, HBA 6, HBD 2, PSA 83.92, QED 0.43
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: GQFQWJCQTSEIGV-RLACGHOJSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 548.57, ALogP 4.14, HBA 4, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CCN(Nc5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)CC4)cc3)nc2c1
InChIKey: FCLDCLBMVLLMFH-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 636.71, ALogP 3.92, HBA 11, HBD 2, PSA 147.57, QED 0.27
Compound (SMILES): Cl.O=C([C@@H]1CCCN1)N1Cc2ccc(-c3cccc(-c4ccccc4)c3Cl)cc2C1
InChIKey: VRWIMQYCUSBOKW-BQAIUKQQSA-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/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 402.93, ALogP 5.27, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1ccnc(OC2CC2)c1
InChIKey: VODPNFVUMVXYAW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.56, ALogP 4.13, HBA 6, HBD 2, PSA 87.58, QED 0.49
Compound (SMILES): O=C(N[C@H]1C[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-ZLIGTFTASA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc3ccccc23)s1)C(=O)O
InChIKey: OLCPSPZEGJIKKI-CQSZACIVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 340.4, ALogP 2.71, HBA 4, HBD 3, PSA 92.42, QED 0.67
Compound (SMILES): O=C(NCCCc1ccc2c(n1)NCCC2)C1CCN([C@H](C(=O)O)c2ccccc2)CC1
InChIKey: QKILNLBPJAYAMH-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.56, ALogP 3.03, HBA 5, HBD 3, PSA 94.56, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc(F)c3[S+]([O-])CC)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: WKUPLSNBTBDSLP-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK (unknown origin) phosphorylation by ELISA
Measurement: IC50 = 4.47 nM (pChEMBL 8.350000381469727)
Descriptors: MW 590.13, ALogP 5.01, HBA 9, HBD 3, PSA 117.71, QED 0.19
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2nccc(-c3ccc4c(c3)CCNC4=O)n2)CC1
InChIKey: LKIZNAHDTDBORF-IYARVYRRSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 395.51, ALogP 2.39, HBA 6, HBD 3, PSA 88.17, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc(Cl)c3[S+]([O-])C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: KSGBBGDWCDUATB-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK (unknown origin) phosphorylation by ELISA
Measurement: IC50 = 7.39 nM (pChEMBL 8.130000114440918)
Descriptors: MW 620.61, ALogP 5.92, HBA 9, HBD 3, PSA 117.71, QED 0.16
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CC(N(C)C)C1
InChIKey: QIUYUGLREYNZCG-MCZWQBSQSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 592.75, ALogP 4.97, HBA 7, HBD 3, PSA 116.63, QED 0.28
Compound (SMILES): Cl.OCCNC1c2ccccc2CCc2ccccc21
InChIKey: KHVVJXDDCYKRRK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human GluN1/GluN2B receptor expressed in HEK293 cells assessed as inhibition of L-glutamate induced response at -60 mV membrane potential by patch clamp electrophysiology analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 253.35, ALogP 2.46, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): CC(C)[C@H]1C2=C(Oc3cc4c(c(O)c31)[C@@H](C(C)C)C1=C(O4)C(C)(C)C(=O)C(C)(C)C1=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: QASICTPAKRJCKY-RTBURBONSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): C[C@@H]1C[C@H](N2CCCCCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)C[C@H](C)N1Cc1ccccc1.Cl
InChIKey: JWAWOKSEZFQXNN-CYSNXHMASA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 669.27, ALogP 6.48, HBA 8, HBD 2, PSA 113.75, QED 0.33
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCCCCO)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: DAASBTWOHWEFFH-PLQXJYEYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 732.95, ALogP 8.64, HBA 9, HBD 1, PSA 133.27, QED 0.13
Compound (SMILES): CN1CCC(N[C@H]2CC[C@H](Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)CC2)CC1
InChIKey: ZYJAVFUBRKRSIN-MXVIHJGJSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 467.66, ALogP 3.66, HBA 7, HBD 2, PSA 78.32, QED 0.68
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)CC1
InChIKey: IDXOSVOMFWVEFR-IYARVYRRSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.58, ALogP 3.21, HBA 7, HBD 2, PSA 84.31, QED 0.63
Compound (SMILES): CCCCN(CCCC)CCCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: KBZBDNZQRHGKOS-RNPORBBMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 802.11, ALogP 10.38, HBA 9, HBD 0, PSA 116.28, QED 0.1
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2C(F)(F)F)s1)C(=O)O
InChIKey: CADVOLMVMDOCSN-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 358.34, ALogP 2.58, HBA 4, HBD 3, PSA 92.42, QED 0.77
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NCC4CO4)CC3)nc2n1C1CCCC1
InChIKey: HKIAQLBLDODFTJ-JHNFVTJISA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.57, ALogP 2.96, HBA 7, HBD 2, PSA 87.61, QED 0.66
Compound (SMILES): CC(C)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc2nc(N)ccc2c1
InChIKey: YFJDCURHPCOISW-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.43, ALogP 5.13, HBA 3, HBD 1, PSA 59.22, QED 0.64
Compound (SMILES): CCc1oncc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: SFERCLORGFKWPI-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Agonist activity at recombinant human GluN1/2A expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 321.31, ALogP 1.18, HBA 5, HBD 3, PSA 118.45, QED 0.74
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWFFPXLWFCYACI-MVNQZMKCSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 511.64, ALogP 5.06, HBA 6, HBD 2, PSA 83.92, QED 0.43
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: GQFQWJCQTSEIGV-RLACGHOJSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 548.57, ALogP 4.14, HBA 4, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): O=C(N[C@H]1C[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-ZLIGTFTASA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc3ccccc23)s1)C(=O)O
InChIKey: OLCPSPZEGJIKKI-CQSZACIVSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 340.4, ALogP 2.71, HBA 4, HBD 3, PSA 92.42, QED 0.67
Compound (SMILES): CC(C)[C@H]1C2=C(Oc3cc4c(c(O)c31)[C@@H](C(C)C)C1=C(O4)C(C)(C)C(=O)C(C)(C)C1=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: QASICTPAKRJCKY-RTBURBONSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCCCCO)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: DAASBTWOHWEFFH-PLQXJYEYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 732.95, ALogP 8.64, HBA 9, HBD 1, PSA 133.27, QED 0.13
Compound (SMILES): CN1CCC(N[C@H]2CC[C@H](Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)CC2)CC1
InChIKey: ZYJAVFUBRKRSIN-MXVIHJGJSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 467.66, ALogP 3.66, HBA 7, HBD 2, PSA 78.32, QED 0.68
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)CC1
InChIKey: IDXOSVOMFWVEFR-IYARVYRRSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 428.58, ALogP 3.21, HBA 7, HBD 2, PSA 84.31, QED 0.63
Compound (SMILES): CCCCN(CCCC)CCCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: KBZBDNZQRHGKOS-RNPORBBMSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 802.11, ALogP 10.38, HBA 9, HBD 0, PSA 116.28, QED 0.1
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2C(F)(F)F)s1)C(=O)O
InChIKey: CADVOLMVMDOCSN-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.34, ALogP 2.58, HBA 4, HBD 3, PSA 92.42, QED 0.77
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NCC4CO4)CC3)nc2n1C1CCCC1
InChIKey: HKIAQLBLDODFTJ-JHNFVTJISA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 426.57, ALogP 2.96, HBA 7, HBD 2, PSA 87.61, QED 0.66
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(CN)CC4)cc3OC)n2)c2ccccc21
InChIKey: WAFJUCWERCAHHY-BMSJAHLVSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of full-length recombinant LSD1 (123 to 852 residues)(unknown origin)/CoREST (305 to 482 residues)(unknown origin) extracted from Escherichia coli using H3K4me2 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by HRP/Amplex Red based fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 511.63, ALogP 4.69, HBA 8, HBD 3, PSA 110.33, QED 0.29
Compound (SMILES): CCc1oncc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: SFERCLORGFKWPI-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Agonist activity at recombinant human GluN1/2B expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 321.31, ALogP 1.18, HBA 5, HBD 3, PSA 118.45, QED 0.74
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWFFPXLWFCYACI-MVNQZMKCSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 511.64, ALogP 5.06, HBA 6, HBD 2, PSA 83.92, QED 0.43
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: GQFQWJCQTSEIGV-RLACGHOJSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 548.57, ALogP 4.14, HBA 4, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): O=C(N[C@H]1C[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-ZLIGTFTASA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): CCc1oncc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: SFERCLORGFKWPI-GFCCVEGCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Agonist activity at recombinant human GluN1/2C expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 321.31, ALogP 1.18, HBA 5, HBD 3, PSA 118.45, QED 0.74
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Cyclin-Y/Cyclin-dependent kinase 16 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00536
Assay: Inhibition of CDK16/CyclinY (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): CCc1oncc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: SFERCLORGFKWPI-GFCCVEGCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Agonist activity at recombinant human GluN1/2D expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 321.31, ALogP 1.18, HBA 5, HBD 3, PSA 118.45, QED 0.74
Compound (SMILES): CC(C)c1ccc(C(=O)N(CC(=O)NC2CCCCC2)CC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1
InChIKey: ADLBOSLAWNVKDS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal his-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 536.68, ALogP 3.53, HBA 7, HBD 3, PSA 127.76, QED 0.33
Compound (SMILES): CC(C)(C)CC(C)(C)n1nnnc1CNCC1CCN(c2ncc(C(=O)NO)cn2)CC1
InChIKey: KXFPKSRJLCRJRO-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal his-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 445.57, ALogP 1.76, HBA 10, HBD 3, PSA 133.98, QED 0.41
Compound (SMILES): COc1ccc(-c2csc(C(=O)NOCCCCCC(=O)NO)n2)cc1
InChIKey: LAFLKLWIJPLLQL-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant Human HDAC3/NCOR2 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.44, ALogP 2.55, HBA 7, HBD 3, PSA 109.78, QED 0.33
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of CDK14/Cyclin Y (unknown origin)
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/CyclinD1 (unknown origin)
Measurement: IC50 = 146.1 nM (pChEMBL 6.829999923706055)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: CDK18/Cyclin Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07002
Assay: Inhibition of CDK18/Cyclin Y (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): O=C(N[C@H]1C[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-ZLIGTFTASA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Binding affinity to AM2 complex of CLR/RAMP1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): O=C(N[C@H]1C[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-ZLIGTFTASA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at AMY1R complex of CLR/RAMP1 (unknown origin) by cAMP assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin)
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): Cn1cc(F)c(N2CC(C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN([C@H]5CCCNC5=O)C4)c3F)C2=O)n1
InChIKey: DKHHLLUCZMEUED-JDEXWRGDSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 574.01, ALogP 3.23, HBA 7, HBD 2, PSA 95.39, QED 0.49
Compound (SMILES): CC(C)c1csc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)n1
InChIKey: HRQYEIDDBHBXFV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.48, ALogP 3.33, HBA 8, HBD 3, PSA 122.89, QED 0.57
Compound (SMILES): CCOC(=O)CNc1ccnc(Nc2ccc(OC)cc2)n1
InChIKey: PMKHGVGDBWKQTI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 302.33, ALogP 2.2, HBA 7, HBD 2, PSA 85.37, QED 0.76
Compound (SMILES): O=C(Nc1ccc(N2CCC3(CCC3)CC2)c(C(F)(F)F)c1)c1ccc(C(=O)N2C[C@@H]3C[C@H]2CO3)nc1
InChIKey: OTGAIKWUPNMQKP-PMACEKPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 514.55, ALogP 4.74, HBA 5, HBD 1, PSA 74.77, QED 0.64
Compound (SMILES): O=C(Nc1cccc2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)nc12)C(O)CO
InChIKey: HSDQUBNIBFJICH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 393.32, ALogP 1.9, HBA 5, HBD 4, PSA 115.31, QED 0.54
Compound (SMILES): CN1CCC(Oc2cc(C(=O)O)ccc2Cc2ccccc2)CC1
InChIKey: OTGAMPKWJRGTRW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as inhibition constant incubated for 4 hrs by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 3.45, HBA 3, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): O=C(CSc1nccc(=O)[nH]1)Nc1cccc(I)c1
InChIKey: SHWHPNQTUZHSNZ-UHFFFAOYSA-N
Target: Glutaryl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q92947
Assay: Binding affinity to recombinant wildtype human GCDH extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 387.2, ALogP 2.11, HBA 4, HBD 2, PSA 74.85, QED 0.48
Compound (SMILES): COc1ccc(Cn2cc(C(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3C)c2=O)cc1OC
InChIKey: WSYKZPSOJRHFHN-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 478.42, ALogP 3.15, HBA 7, HBD 1, PSA 99.76, QED 0.56
Compound (SMILES): O=C1CC(c2ccccc2)Cc2nc(Nc3ccccc3)ncc21
InChIKey: JBICVQRAHFVJBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 315.38, ALogP 4.13, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): [2H]C([2H])([2H])c1cc(-c2ccc(C#N)cc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: RARAMGIQFJHXBX-FIBGUPNXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase incubated for 40 mins in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 416.49, ALogP 5.99, HBA 6, HBD 2, PSA 97.42, QED 0.41
Compound (SMILES): CCCn1cc(N2C(=O)[C@]3(Cc4ccc(C(=O)O)cc4C3)c3ccc(Cl)cc32)cn1
InChIKey: SVMOCTRWUGJXDM-QHCPKHFHSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16 :0 as substrate
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 421.88, ALogP 4.36, HBA 4, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)cccc4F)c(F)cc23)CC1
InChIKey: GZFFQNOGYWMUGN-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged GDP-loaded KRAS G12C mutant (unknown origin) assessed as SOS1-mediated guanine nucleotide exchange preincubated with compound for 1 hrs followed by Flag-tagged SOS1 ExD and GTP addition and measured after 4 hrs by TR-FRET assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 569.62, ALogP 4.45, HBA 8, HBD 1, PSA 121.14, QED 0.28
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(F)c(F)c3)s2)ccc1OC(C)(C)C(=O)O
InChIKey: DXLVFFSVHPCMBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 436.51, ALogP 5.33, HBA 6, HBD 1, PSA 72.31, QED 0.51
Compound (SMILES): COc1cc(CC(=O)N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc(OC)c1
InChIKey: NTVMWIUMXXCXKC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 15.66 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.47, ALogP 3.96, HBA 5, HBD 2, PSA 89.13, QED 0.63
Compound (SMILES): COc1cc2c(N(C)C)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: FPSRVOXVOWQVBM-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 469.67, ALogP 5.12, HBA 7, HBD 0, PSA 53.96, QED 0.5
Compound (SMILES): CCN(CC)CCCC1CCN(C(=O)Nc2ccc3c(c2)NC(=O)C3)CC1
InChIKey: NEYDCGHRYFPFPQ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Binding affinity to 15N-labeled DNMT3A PWWP domain (unknown origin) assessed as dissociation constant by NMR analysis
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.51, ALogP 3.55, HBA 3, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): COCC(C)N1CCC(c2cc3c(-c4cnn(CC5CC5)c4)c(Cl)cnc3[nH]2)CC1
InChIKey: AAUJENUAEZGRJZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 1029 nM (pChEMBL 5.989999771118164)
Descriptors: MW 427.98, ALogP 4.7, HBA 5, HBD 1, PSA 58.97, QED 0.59
Compound (SMILES): COc1ccc(-c2c(SCc3ccncc3)oc3ccccc3c2=O)cc1
InChIKey: YMWVVCDWCUICLO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity to human aromatase using placental microsomes suspension assessed as inhibition constant
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.45, ALogP 5.16, HBA 5, HBD 0, PSA 52.33, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JGLIDMLRWIZBPG-NMYVUWQISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells assessed as inhibition of ant-CXCR4 PE-antibody binding to receptor preincubated with compound for 45 mins followed by anti-CXCR4 PE-antibody addition and measured after 30 mins by flow cytometry based competitive binding assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 975.08, ALogP -3.7, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2Cl)CC1)c1cnc2ccccn12
InChIKey: BPRLMWATTMJAGG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 436.9, ALogP 2.32, HBA 6, HBD 0, PSA 74.99, QED 0.57
Compound (SMILES): CCCCCCc1ccc(-c2ccc(/C=C3\CC(C)Cc4c3nc3ccc(OC)cc3c4C(=O)O)cn2)cc1
InChIKey: ZNZHRZJWACVDQY-LGUFXXKBSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Binding affinity to recombinant 6His-tagged Escherichia coli LepB (77 to 324 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by MST analysis
Measurement: Kd = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 520.67, ALogP 8.25, HBA 4, HBD 1, PSA 72.31, QED 0.22
Compound (SMILES): COc1cc2sc(-c3cc(C)cc4nc(SC)ncc34)nc2cc1F
InChIKey: JEDBNPILOLHHHA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 371.46, ALogP 5.08, HBA 6, HBD 0, PSA 47.9, QED 0.37
Compound (SMILES): CCCn1cc(-n2cc(C(=O)Nc3ccccc3C(=O)O)c3c4ccccc4n(C)c(=O)c32)cn1
InChIKey: LTNLRLLGAWPGOE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 139.2 nM (pChEMBL 6.860000133514404)
Descriptors: MW 469.5, ALogP 4.04, HBA 7, HBD 2, PSA 111.15, QED 0.39
Compound (SMILES): O=C1CC(c2ccccc2F)n2nc(-c3ccccc3F)nc2N1
InChIKey: PHZWJHBTZPDBPQ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of Nav 1.2 (unknown origin) expressed in HEK293 cells at -20 mV to -120 mV holding potential under inactivation state by whole-cell patch clamp analysis
Measurement: IC50 = 19870 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.31, ALogP 3.15, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CC#CC1Nc2cc(Nc3nccc(C4CN(C)c5ccccc54)n3)ccc2C(C)(C)O1
InChIKey: RLBRVWTXSYDENM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 425.54, ALogP 4.83, HBA 6, HBD 2, PSA 62.31, QED 0.59
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3ccco3)n([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: NNSNEBHCFZYLRN-RBGFHWGBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1AR extracted from CHO cell membrane assessed as inhibition constant incubated for 60 mins by beta scintillation counter analysis
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 393.45, ALogP 2.12, HBA 8, HBD 3, PSA 123.22, QED 0.46
Compound (SMILES): CCNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O
InChIKey: XOTJOPRXBDNLQV-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 478.43, ALogP 2.23, HBA 8, HBD 1, PSA 104.45, QED 0.56
Compound (SMILES): CCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
InChIKey: GRPDYMCIQAAWNO-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 14.51 nM (pChEMBL 7.840000152587891)
Descriptors: MW 263.32, ALogP 3.22, HBA 4, HBD 1, PSA 59.42, QED 0.92
Compound (SMILES): COc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccnc1
InChIKey: XWMGGCPRGFAEPT-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 (unknown origin) over expressed in HEK cells assessed as reduction in deltamethrin-stimulated channel activation by FLIPR assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 407.32, ALogP 4.69, HBA 5, HBD 1, PSA 73.34, QED 0.62