lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)[C@]1(CN3CCn4c(ccc(-n5cnc(C)c5)c4=O)C3=O)C[C@@H]1CO2
InChIKey: CQJCKELSGVIJGO-GYCJOSAFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 432.48, ALogP 2.16, HBA 7, HBD 0, PSA 78.59, QED 0.63
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC[C@@H](O)C3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: NCJACZWANLIGQL-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 597.11, ALogP 6.68, HBA 7, HBD 1, PSA 84.18, QED 0.23
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1ccc2ocnc2c1
InChIKey: YNDCUGNUOSQEJG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human C-terminal Ig-Fc-tagged PD1 (Leu25 to Gln167 residues) expressed in HEK293 cells/human C-terminal epitope-His-tagged PDL1 (Phe19 to Arg238 residues) expressed in HEK293 cells protein-protein interaction preincubated for 15 mins with PDL1 followed by PD1 addition and measured after 15 mins by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 597.07, ALogP 6.83, HBA 8, HBD 2, PSA 130.5, QED 0.17
Compound (SMILES): C[Si]1(C)C[C@@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1.O=C(O)C(F)(F)F
InChIKey: PGOCUMIEUZYJSO-GSWLFNFOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta3 (Gly27 to Asp718 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 616.75
Compound (SMILES): CC(=O)NCCNCc1ccc2cc(OCc3cccc(-c4ccccc4)c3C)ccc2c1
InChIKey: ABDAJPLDQIJVFU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.57, ALogP 5.62, HBA 3, HBD 2, PSA 50.36, QED 0.33
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)c(F)c(F)c2)[C@@H]3CO)ccc1-n1cnc(C)c1
InChIKey: OLTJQPQTIFFPOR-MBRPJUNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 498.51, ALogP 4.53, HBA 7, HBD 1, PSA 72.11, QED 0.52
Compound (SMILES): Cc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIKey: YIVGSUPJSMHNEV-JTQLQIEISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as supercoiling activity by fluorescence assay relative to control
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 347.39, ALogP 0.44, HBA 7, HBD 2, PSA 99.28, QED 0.79
Compound (SMILES): CC1CCN2C(=O)[C@](c3ccccc3)(C34CC5CC(CC(C5)C3)C4)N=C2N1
InChIKey: MOBVMPLDZZTZAT-RZZXHHIXSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant Avi-tagged PRMT5 (2 to 637)/ His-tagged MEP50 (2 to 342) (unknown origin) expressed in baculovirus infected Sf21 cells using biotinylated H4R3 (Me1) peptide as substrate in presence of SAM preincubated for 60 mins followed by substrate addition after 150 mins by biochemical methylation assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 363.51, ALogP 3.68, HBA 3, HBD 1, PSA 44.7, QED 0.87
Compound (SMILES): Cc1nnc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OC(C)C(F)(F)F)cccn3n2)o1
InChIKey: PYPNIGUSVUTKEM-IBHQRGPUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 437.43, ALogP 3.08, HBA 9, HBD 1, PSA 93.61, QED 0.65
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@@H](CO)C(=O)O)cc2Cl)cccc1-c1ccncc1
InChIKey: JGDNHJUPUALXCY-NDEPHWFRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 558.03, ALogP 5.28, HBA 7, HBD 3, PSA 124.7, QED 0.21
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)c(F)c1
InChIKey: PDNOJYMMZNQRJD-KDOFPFPSSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.48, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@@H](C(=O)O)[C@H](C)O)cc2Cl)cccc1-c1ccncc1
InChIKey: PDMIFPMCNKQXIB-JCOAXYOVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 572.06, ALogP 5.66, HBA 7, HBD 3, PSA 124.7, QED 0.2
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCN(C)C)cc2Cl)cccc1-c1ccccc1
InChIKey: RNLIHHASFNONTF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 >= 10 nM (pChEMBL 8)
Descriptors: MW 540.11, ALogP 7, HBA 5, HBD 1, PSA 57.52, QED 0.2
Compound (SMILES): Cl.Clc1ncccc1OC[C@@H]1C[C@@H]2C[C@@H]2N1
InChIKey: JUYQSLIXKWROHJ-KEMIKLHMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): COc1ccc(CNCCC[C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)[C@H](O)C[C@]23C)cc1OC
InChIKey: HZLHPUONNFSGKZ-NREHWEFGSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 567.86, ALogP 7.15, HBA 5, HBD 3, PSA 70.95, QED 0.22
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCN)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: IYBMSLPWRMJPKH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 570.09, ALogP 6.16, HBA 7, HBD 2, PSA 98.76, QED 0.21
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CC(=O)N2Cc2cccc(F)c2)cc1
InChIKey: MGMLJYWVHRDNKT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.52, ALogP 5.33, HBA 4, HBD 0, PSA 48, QED 0.47
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: LERJZZSSYSXAKE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 613.11, ALogP 7.07, HBA 7, HBD 2, PSA 110.04, QED 0.19
Compound (SMILES): C[C@@H]1CN(c2ncc(C#N)c(-c3cnn(C)c3)n2)CCN1C(=O)C1CC1
InChIKey: HVLNEBORDHWAQK-GFCCVEGCSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 351.41, ALogP 1.2, HBA 7, HBD 0, PSA 90.94, QED 0.83
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC(O)C3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: LSTDFZZNCUYDIZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 583.08, ALogP 6.29, HBA 7, HBD 1, PSA 84.18, QED 0.25
Compound (SMILES): C[C@H](CCCNCCCn1ccnc1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: LENXTOOUMVYVFH-GVOOPAHWSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 525.82, ALogP 6.22, HBA 5, HBD 3, PSA 70.31, QED 0.26
Compound (SMILES): N#Cc1cnc(-c2cccnc2)nc1N1C[C@@H]2C[C@H]1CN2c1cccc(Cl)c1
InChIKey: LYMCCCUAFBZMES-OALUTQOASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 388.86, ALogP 3.53, HBA 6, HBD 0, PSA 68.94, QED 0.68
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3cc(N)ncc3F)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: WHQZHCHGJFSFSY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.43, ALogP 4.73, HBA 7, HBD 2, PSA 111.19, QED 0.39
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1ccc(S(=O)(=O)Nc2ccncn2)c(F)c1F
InChIKey: WMJRYBDMGFCCAB-OCCSQVGLSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.46, ALogP 3, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): COc1ccc(C2(C34CC5CC(O)(CC(F)(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: ZTMMGDFSHICYDN-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant Avi-tagged PRMT5 (2 to 637)/ His-tagged MEP50 (2 to 342) (unknown origin) expressed in baculovirus infected Sf21 cells using biotinylated H4R3 (Me1) peptide as substrate in presence of SAM preincubated for 60 mins followed by substrate addition after 150 mins by biochemical methylation assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 387.46, ALogP 2.1, HBA 5, HBD 2, PSA 88.15, QED 0.83
Compound (SMILES): CCN1CCN(Cc2cc(Cl)c(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C)cc2OCc2cccc(C#N)c2)CC1
InChIKey: MYQDOJSIICMWNI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 710.5 nM (pChEMBL 6.150000095367432)
Descriptors: MW 624.18, ALogP 7.25, HBA 7, HBD 0, PSA 67.19, QED 0.18
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: RUBYHLPRZRMTJO-FLVSMNSFSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of recombinant CDK12/Cyclin K (unknown origin) expresssed in baculovirus infected insect cells using peptide substrate incubated for 30 mins in presence of [32P]gamma-ATP by scintillation counter method
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 558.09, ALogP 5.05, HBA 6, HBD 3, PSA 106.25, QED 0.26
Compound (SMILES): Cc1noc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2F)n1
InChIKey: QGDYFWSKNIXGOV-TXWAPCLOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 473.5, ALogP 4.03, HBA 8, HBD 1, PSA 84.9, QED 0.57
Compound (SMILES): CN1[C@H](COc2ccc(Cl)nc2)C[C@H]2C[C@H]21.Cl
InChIKey: WIJZCDGQUPKLRA-WUKJGCQFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 238.72, ALogP 2.21, HBA 3, HBD 0, PSA 25.36, QED 0.76
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCOCCOCCOCCNC(=O)CN2CCN(c3ccc(Nc4ncc5c(C)c(C(C)=O)c(=O)n(C6CCCC6)c5n4)nc3)CC2)C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
InChIKey: DNVODRITWXGBQB-TXCNDJKGSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin-D1 using RB protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1130.31
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCCCNC(=O)OC(C)(C)C)cc1
InChIKey: NTCPUSCJDOSUEX-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8/cyclin C (unknown origin)
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 429.57, ALogP 4.51, HBA 5, HBD 3, PSA 97.28, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4ccc(F)cc4)n3)nc2)CC1
InChIKey: MOYSDHLSIFKCBQ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.92, ALogP 3.77, HBA 7, HBD 2, PSA 69.21, QED 0.62
Compound (SMILES): CN(c1ccc(NC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(-c2ccnn2C)s1
InChIKey: URQXSAGNGHPINO-UHFFFAOYSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Inhibition of human alpha2 beta1 expressed in CHO cells assessed as reduction in cell adhesion to collagen type 1 incubated for 5 mins by DiOC6 dye based fluorescence microscopy
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 467.58, ALogP 4.62, HBA 6, HBD 2, PSA 96.33, QED 0.43
Compound (SMILES): CCNC(=O)Nc1cnnc(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1
InChIKey: OXNNEMDLTGEMOR-IBGZPJMESA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [3H] C8 from human integrin alphavbeta1 incubated for 6 hrs by competition binding assay
Measurement: Ki = 0.166 nM (pChEMBL 9.779999732971191)
Descriptors: MW 502.36, ALogP 4.02, HBA 5, HBD 4, PSA 133.31, QED 0.37
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCN(C)CC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: USBFQUGFJGOCIT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 224.8 nM (pChEMBL 6.650000095367432)
Descriptors: MW 610.15, ALogP 6.86, HBA 7, HBD 0, PSA 67.19, QED 0.21
Compound (SMILES): COc1ccc(OCC2c3ccc(OC)cc3CC(=O)N2Cc2cccc(Cl)c2)cc1
InChIKey: HQJUGAHNRIFCKB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.92, ALogP 5.06, HBA 4, HBD 0, PSA 48, QED 0.52
Compound (SMILES): CCC1CCN2C(=O)[C@](c3ccccc3)(C34CC5CC(CC(C5)C3)C4)N=C2N1
InChIKey: NCNHMQSEMXLHCB-KCIYYLIESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant Avi-tagged PRMT5 (2 to 637)/ His-tagged MEP50 (2 to 342) (unknown origin) expressed in baculovirus infected Sf21 cells using biotinylated H4R3 (Me1) peptide as substrate in presence of SAM preincubated for 60 mins followed by substrate addition after 150 mins by biochemical methylation assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 377.53, ALogP 4.07, HBA 3, HBD 1, PSA 44.7, QED 0.86
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4-c4ccccc4)cccn23)cn1.Cl
InChIKey: SNJBKRNVFBEXET-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 462.55, ALogP 5.7, HBA 5, HBD 1, PSA 68.52, QED 0.34
Compound (SMILES): COc1ccc(OCC2c3cccn3CC(=O)N2Cc2cccc(F)c2)cc1
InChIKey: AQEMZTCFTYISLD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 380.42, ALogP 3.8, HBA 4, HBD 0, PSA 43.7, QED 0.65
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4)cccn23)cn1.Cl
InChIKey: ZEBCPOCLNPTTPZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 386.46, ALogP 4.03, HBA 5, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): Fc1ccc(C2CCCn3nc(N[C@@H]4[C@@H]5CC[C@H]4CN(c4ccnc(C(F)(F)F)c4)C5)nc32)c(F)c1F
InChIKey: KXIPKBDNWGDNKQ-XYQMTRTISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 522.5, ALogP 5.36, HBA 6, HBD 1, PSA 58.87, QED 0.37
Compound (SMILES): Cl.Clc1ccc(OC[C@H]2C[C@H]3C[C@H]3N2)cn1
InChIKey: VZIQKVIAFWXNFL-GZJXKWBNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 329.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@@H](O)C[C@H]3C(=O)O)cc2Cl)cccc1-c1cncnc1
InChIKey: OBPJJDVWRFYYQT-WNJJXGMVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 585.06, ALogP 5.15, HBA 8, HBD 2, PSA 128.8, QED 0.26
Compound (SMILES): O=C(N[C@@H](CC1CCNCC1)C(=O)N1CCN(c2ccncc2)CC1)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: MBRFNJSXLBOYAO-GPOMZPHUSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Radioligand Binding Assay: Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, 0.2% BSA) to a final assay concentration of 0.6 μg protein per well. Saturation isotherms were determined by the addition of various concentrations of 3H-telcagepant (Ho et al, The Lancet, 2008, 372, 2115) (in a total reaction volume of 250 μL) for 60 min at rt. At the end of the incubation, membranes were filtered onto a unifilter, a 96-well white microplate with bonded GF/B filter pre-incubated with 0.5% PEI, with a Tomtec cell harvester and washed 5 times with distilled water. Non-specific binding (NSB) was measured in the presence of 10 nM MK-3207 hydrochloride (CAS No. 957116-20-0). Radioactivity on the filter was counted (1 min) on a microbeta counter after addition of 50 μL of scintillation fluid. For inhibition experiments, membranes were incubated with 0.5 nM 3H-telcagepant and 10 concentrations of the inhibitory compound (0.001-10 μM). IC50 values were derived from the inhibition curve and the affinity constant (Ki) values were calculated using the Cheng-Prussoff equation (Cheng et al, Biochem. Pharmacol. 1973, 22, 3099-3108). The pKi values (where pKi=−log10 Ki) of certain compounds of the invention are tabulated below.
Measurement: Ki = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 895.7, ALogP 4.67, HBA 8, HBD 5, PSA 162.48, QED 0.2
Compound (SMILES): CN1[C@H](COc2cccnc2)C[C@H]2C[C@H]21
InChIKey: ZHQDDVCHGDJTCT-JBLDHEPKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 204.27, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc([S+]([O-])Cc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: CCGRMLGTKGCLKM-DEQHTHAUSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.7, ALogP 4.58, HBA 8, HBD 2, PSA 123.42, QED 0.32
Compound (SMILES): Cc1noc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)F)ccc(C(F)(F)F)n3n2)n1
InChIKey: CXJQWJBRXYDTFP-GNXNZQSNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 491.4, ALogP 3.71, HBA 9, HBD 1, PSA 93.61, QED 0.54
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@@H](O)C[C@H]3C(=O)O)cc2Cl)cccc1-c1ccncc1
InChIKey: GZOBEOMYSCNLOR-FIBWVYCGSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 584.07, ALogP 5.76, HBA 7, HBD 2, PSA 115.91, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: ROVUFNAGBHFCLI-OIYPJAFISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV NS3/4a protease
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 814.89, ALogP 0.05, HBA 10, HBD 8, PSA 286.94, QED 0.08
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(C(F)(F)F)cc2)ncn1
InChIKey: HAOUFCWTXNTIAB-ZGSMLMOQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 497.57, ALogP 5.04, HBA 7, HBD 1, PSA 71.76, QED 0.54
Compound (SMILES): Cc1cc(C[C@H]2NC(=O)c3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/COCCOCCN(C)C2=O)cc2cn[nH]c12
InChIKey: SKPSTNHVXHTZKY-KCZNNWAOSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Inhibition of human CLR/RAMP1
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 621.7, ALogP 2.51, HBA 8, HBD 3, PSA 151.43, QED 0.31
Compound (SMILES): C[C@@H]1CN(c2nc(-c3cnn(C)c3)cnc2C#N)CCN1C(=O)C1CC1
InChIKey: GLCGTMKCHJYJFD-GFCCVEGCSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 351.41, ALogP 1.2, HBA 7, HBD 0, PSA 90.94, QED 0.83
Compound (SMILES): Cn1cc(-c2ncc(C#N)c(N3CC4CCC(C3)N4c3cccc(F)c3)n2)cn1
InChIKey: BASGXOKNBSTXMA-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1033 nM (pChEMBL 5.989999771118164)
Descriptors: MW 389.44, ALogP 2.75, HBA 7, HBD 0, PSA 73.87, QED 0.69
Compound (SMILES): COc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)n(CCN)c(=O)n(C3CC3)c12
InChIKey: VTTBQIDFMFRPJI-NSHDSACASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as supercoiling activity by fluorescence assay relative to control
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.45, ALogP 0.39, HBA 8, HBD 2, PSA 108.51, QED 0.74
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(/C=N/C(CS)C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: KTNFKHQYIHAKGS-XJECJHNESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 571.1, ALogP 7.15, HBA 6, HBD 2, PSA 91.91, QED 0.15
Compound (SMILES): Cc1nsc(N2CC3CCC(C2)C3Nc2nc3c(-c4ccc(F)c(F)c4F)cccn3n2)n1
InChIKey: IAINSZMFDDIZGX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 471.51, ALogP 4.3, HBA 8, HBD 1, PSA 71.24, QED 0.45
Compound (SMILES): Cc1c(COc2ccc3cc(CNCCN)ccc3c2)cccc1-c1ccccc1
InChIKey: BKCADTKXOKIYMI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.53, ALogP 5.44, HBA 3, HBD 2, PSA 47.28, QED 0.39
Compound (SMILES): Nc1nccc(-c2ccc(O)c(-c3ccnc(N)n3)n2)n1
InChIKey: VFVAQKKPFOPZEA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p35 (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 281.28, ALogP 0.87, HBA 8, HBD 3, PSA 136.72, QED 0.63
Compound (SMILES): C[Si]1(C)C[C@@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1.O=C(O)C(F)(F)F
InChIKey: PGOCUMIEUZYJSO-GSWLFNFOSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta5 (Gly24 to Asn719 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 616.75
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)c(F)c1
InChIKey: PDNOJYMMZNQRJD-KDOFPFPSSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.48, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): Cc1cccc2c3c(c(C(=O)O)nc12)CCC3
InChIKey: DFNACRBUFJSJII-UHFFFAOYSA-N
Target: Protein fosB/Transcription factor jun-D (PROTEIN COMPLEX), Homo sapiens
UniProt: P53539
Assay: Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin)/His6-tagged JUND (unknown origin) expressed in insect cells interaction with TAMRA labeled 5'-GTCGGTGACTCAAAACA-3' AP1 oligonucleotide measured after 15 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.26, ALogP 2.73, HBA 2, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CC(=O)N2Cc2cccc(F)c2)cc1
InChIKey: MGMLJYWVHRDNKT-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 449.52, ALogP 5.33, HBA 4, HBD 0, PSA 48, QED 0.47
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3cc(N)ncc3F)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: WHQZHCHGJFSFSY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 1499 nM (pChEMBL 5.820000171661377)
Descriptors: MW 472.43, ALogP 4.73, HBA 7, HBD 2, PSA 111.19, QED 0.39
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1ccc(S(=O)(=O)Nc2ccncn2)c(F)c1F
InChIKey: WMJRYBDMGFCCAB-OCCSQVGLSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 435.46, ALogP 3, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: RUBYHLPRZRMTJO-FLVSMNSFSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of recombinant CDK13/Cyclin K (unknown origin) expresssed in baculovirus infected insect cells using peptide substrate incubated for 30 mins in presence of [32P]gamma-ATP by scintillation counter method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 558.09, ALogP 5.05, HBA 6, HBD 3, PSA 106.25, QED 0.26
Compound (SMILES): CCOC(=O)c1nc2c(C)cccc2c2c1CCC2
InChIKey: YYPVYSFNHHGCMD-UHFFFAOYSA-N
Target: Protein fosB/Transcription factor jun-D (PROTEIN COMPLEX), Homo sapiens
UniProt: P53539
Assay: Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin)/His6-tagged JUND (unknown origin) expressed in insect cells interaction with TAMRA labeled 5'-GTCGGTGACTCAAAACA-3' AP1 oligonucleotide measured after 15 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 3.21, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCOCCOCCOCCNC(=O)CN2CCN(c3ccc(Nc4ncc5c(C)c(C(C)=O)c(=O)n(C6CCCC6)c5n4)nc3)CC2)C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
InChIKey: DNVODRITWXGBQB-TXCNDJKGSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/cyclin-D3 using RB protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1130.31
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4ccc(F)cc4)n3)nc2)CC1
InChIKey: MOYSDHLSIFKCBQ-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.92, ALogP 3.77, HBA 7, HBD 2, PSA 69.21, QED 0.62
Compound (SMILES): COc1ccc(OCC2c3ccc(OC)cc3CC(=O)N2Cc2cccc(Cl)c2)cc1
InChIKey: HQJUGAHNRIFCKB-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.92, ALogP 5.06, HBA 4, HBD 0, PSA 48, QED 0.52
Compound (SMILES): COc1ccc(OCC2c3cccn3CC(=O)N2Cc2cccc(F)c2)cc1
InChIKey: AQEMZTCFTYISLD-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 380.42, ALogP 3.8, HBA 4, HBD 0, PSA 43.7, QED 0.65
Compound (SMILES): Cl.Clc1ccc(OC[C@H]2C[C@H]3C[C@H]3N2)cn1
InChIKey: VZIQKVIAFWXNFL-GZJXKWBNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in IMR32 cell membrane by microbeta scintillation counting method
Measurement: Ki = 525.2 nM (pChEMBL 6.28000020980835)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc([S+]([O-])Cc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: CCGRMLGTKGCLKM-DEQHTHAUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.7, ALogP 4.58, HBA 8, HBD 2, PSA 123.42, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nnc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: ZGTBRXCHDKWPQT-GOSISDBHSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.69, ALogP 4.96, HBA 9, HBD 2, PSA 113.25, QED 0.31
Compound (SMILES): C[Si]1(C)C[C@@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1.O=C(O)C(F)(F)F
InChIKey: PGOCUMIEUZYJSO-GSWLFNFOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to recombinant human integrin alpha5 (Phe42 to Tyr995 residues) beta1 (Gln21 to Asp728 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 616.75
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)c(F)c1
InChIKey: PDNOJYMMZNQRJD-KDOFPFPSSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 449.48, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3cc(N)ncc3F)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: WHQZHCHGJFSFSY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 472.43, ALogP 4.73, HBA 7, HBD 2, PSA 111.19, QED 0.39
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1ccc(S(=O)(=O)Nc2ccncn2)c(F)c1F
InChIKey: WMJRYBDMGFCCAB-OCCSQVGLSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 435.46, ALogP 3, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: RUBYHLPRZRMTJO-FLVSMNSFSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant full length human CDK7/C-terminal His-tagged Cyclin H/N-terminal GST-tagged MAT1 expressed in baculovirus in Sf21 insect cells using peptide substrate incubated for 30 mins in presence of [32P]gamma-ATP by scintillation counter method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 558.09, ALogP 5.05, HBA 6, HBD 3, PSA 106.25, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4ccc(F)cc4)n3)nc2)CC1
InChIKey: MOYSDHLSIFKCBQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.92, ALogP 3.77, HBA 7, HBD 2, PSA 69.21, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc([S+]([O-])Cc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: CCGRMLGTKGCLKM-DEQHTHAUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr in presence of Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 541.7, ALogP 4.58, HBA 8, HBD 2, PSA 123.42, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nnc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: ZGTBRXCHDKWPQT-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.69, ALogP 4.96, HBA 9, HBD 2, PSA 113.25, QED 0.31
Compound (SMILES): C[Si]1(C)C[C@@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1.O=C(O)C(F)(F)F
InChIKey: PGOCUMIEUZYJSO-GSWLFNFOSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of latency-associated peptide/TGF-beta binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta6 (Gly22 to Asn707 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 616.75
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)c(F)c1
InChIKey: PDNOJYMMZNQRJD-KDOFPFPSSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P97952
Assay: Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 449.48, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): N=C(N)c1ccc(Nc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
InChIKey: TZRXNWCLKYWDNH-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using biotin-labeled histone H4-20 peptide as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 368.44, ALogP 4.15, HBA 3, HBD 6, PSA 127.56, QED 0.23
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1ccc(S(=O)(=O)Nc2ccncn2)c(F)c1F
InChIKey: WMJRYBDMGFCCAB-OCCSQVGLSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P97952
Assay: Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 435.46, ALogP 3, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nnc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: ZGTBRXCHDKWPQT-GOSISDBHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr in presence of Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.69, ALogP 4.96, HBA 9, HBD 2, PSA 113.25, QED 0.31
Compound (SMILES): C[Si]1(C)C[C@@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1.O=C(O)C(F)(F)F
InChIKey: PGOCUMIEUZYJSO-GSWLFNFOSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of latency-associated peptide/TGF-beta binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta8 (Glu43 to Arg684 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 616.75
Compound (SMILES): C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(C)c4)ncc3F)C[C@]12NC(=O)[C@H]1C[C@@H]1C#N
InChIKey: AJIADPABISZKBM-OXCAWISSSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha-induced STAT phosphorylation by flow cytometry
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 396.43, ALogP 1.19, HBA 8, HBD 2, PSA 111.76, QED 0.78
Compound (SMILES): Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1
InChIKey: QAYHKBLKSXWOEO-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human ATR/ATRIP using GST-tagged p53 as substrate in presence of 3 uM ATP by AlphaScreen assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 541.56, ALogP 1, HBA 10, HBD 2, PSA 134.22, QED 0.49
Compound (SMILES): C[Si]1(C)C[C@@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1.O=C(O)C(F)(F)F
InChIKey: PGOCUMIEUZYJSO-GSWLFNFOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to human platelet integrin alpha2b beta3 by ELISA based solid phase binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 616.75
Compound (SMILES): C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(C)c4)ncc3F)C[C@]12NC(=O)[C@H]1C[C@@H]1C#N
InChIKey: AJIADPABISZKBM-OXCAWISSSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as EPO signalling in CD34+ cells by flow cytometry
Measurement: IC50 = 9368 nM (pChEMBL 5.03000020980835)
Descriptors: MW 396.43, ALogP 1.19, HBA 8, HBD 2, PSA 111.76, QED 0.78
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)c(F)c(F)c2)[C@@H]3CO)ccc1-n1cnc(C)c1
InChIKey: OLTJQPQTIFFPOR-MBRPJUNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 498.51, ALogP 4.53, HBA 7, HBD 1, PSA 72.11, QED 0.52
Compound (SMILES): Cc1nnc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OC(C)C(F)(F)F)cccn3n2)o1
InChIKey: PYPNIGUSVUTKEM-IBHQRGPUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 437.43, ALogP 3.08, HBA 9, HBD 1, PSA 93.61, QED 0.65
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)c(F)c1
InChIKey: PDNOJYMMZNQRJD-KDOFPFPSSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.48, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): COc1ccc(CNCCC[C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)[C@H](O)C[C@]23C)cc1OC
InChIKey: HZLHPUONNFSGKZ-NREHWEFGSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 567.86, ALogP 7.15, HBA 5, HBD 3, PSA 70.95, QED 0.22