lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCc1ccc2c(n1)NCCC2)NCC[C@H](NC(=O)c1nc2ccccc2s1)C(=O)O
InChIKey: KTUVKFWKEFPNLW-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alphavbeta3 expressed in HEK293 cells assessed as reduction in cell adhesion to fibrinogen preincubated for 20 mins followed by phosphatase substrate addition and measured after 1 hr by spectrophotometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 495.61, ALogP 3.15, HBA 7, HBD 4, PSA 133.31, QED 0.3
Compound (SMILES): Cc1c(COc2ccc3cc(CNC(C)(C)C(=O)O)ccc3c2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: PVNPIHCJBGVYRP-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 497.59, ALogP 6.12, HBA 5, HBD 2, PSA 77.02, QED 0.31
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1cc(=O)c2cc(CN3CCNCC3)ccc2o1
InChIKey: KJDONGYYQIOXEP-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 410.52, ALogP 4.84, HBA 4, HBD 1, PSA 45.48, QED 0.52
Compound (SMILES): COc1ccc(OCC2c3cccn3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: MSEYNGCVBYZQIF-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.87, ALogP 4.43, HBA 4, HBD 0, PSA 43.7, QED 0.64
Compound (SMILES): COc1cccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)c1
InChIKey: NTEXGYXPUMXCQI-GEYGSZSDSA-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 353.47, ALogP 2.89, HBA 4, HBD 1, PSA 67.92, QED 0.91
Compound (SMILES): Clc1ccc(OC[C@H]2NC[C@@H]3C[C@@H]32)cn1
InChIKey: XBSNMYAFJJSQQL-UJNFCWOMSA-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 224.69, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): COC(C)(C)c1cc(-c2cc(N3CCC(N4CC(=O)Nc5ccccc5C4)CC3)ncc2N(C)c2cc(C)nc(C)c2)ccn1
InChIKey: KHYFGYPWDCLESN-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Inhibition of human CLR/RAMP1 by cAMP assay
Measurement: IC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 605.79, ALogP 6.23, HBA 8, HBD 1, PSA 86.72, QED 0.27
Compound (SMILES): Cl.Clc1cncc(OC[C@H]2NC[C@@H]3C[C@@H]32)c1
InChIKey: USSWRHGXQIARLZ-VHAYCGLKSA-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 224.69, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCN3c2ccc(C(F)(F)F)cc2)ncn1
InChIKey: IDOJRUZHMDUYFU-OPMZPASUSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 498.56, ALogP 4.65, HBA 8, HBD 1, PSA 75, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1c1cccc(F)c1
InChIKey: QEFMJVCBMXAFTB-CQSZACIVSA-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 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 377.43, ALogP 2.6, HBA 7, HBD 0, PSA 73.87, QED 0.7
Compound (SMILES): CN1C(=O)C(CCC2CCCCC2)(c2ccccc2)N=C1N
InChIKey: MVFBZVZUDDWALG-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 299.42, ALogP 3.03, HBA 3, HBD 1, PSA 58.69, QED 0.93
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ncccc23)CCc2ccccc21
InChIKey: PDGDTQLLJKBTHW-JLHYYAGUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/Cyclin T expressed in baculovirus in Sf9 insect cells using SPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of ATP incubated for 50 mins by ADP-GloTM assay
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 274.32, ALogP 3.78, HBA 2, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): COc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2F)ncn1
InChIKey: FIJWVLHCGSBUTG-PDZLRURDSA-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 499.54, ALogP 4.14, HBA 8, HBD 1, PSA 80.99, QED 0.53
Compound (SMILES): Cc1ccccc1Nc1nc(NCc2ccccc2)ncc1Cl
InChIKey: WGFLBULLMOATAF-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 324.82, ALogP 4.79, HBA 4, HBD 2, PSA 49.84, QED 0.71
Compound (SMILES): CC(C)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIKey: BZWJJBNGNGVBMX-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 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 437.98, ALogP 4.89, HBA 7, HBD 2, PSA 69.21, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC[C@@H](C(=O)O)C3)n2)c1
InChIKey: UZIATSFXNVOVFE-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 494.53, ALogP 3.6, HBA 8, HBD 3, PSA 143.56, QED 0.45
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: HSPAQJZXXJFNJX-ULYLZKHVSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response measured after 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1694.7
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)N3Cc3ccc4c(CO)c(OC)ccc4c3)[C@H]21
InChIKey: WPVRNXUYVXQXPY-FMSBCARJSA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of human integrin alphaL beta2 assessed as reduction in integrin alphaL beta2/ICAM1 protein-protein interaction by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 603.8, ALogP 6.34, HBA 6, HBD 2, PSA 96.3, QED 0.31
Compound (SMILES): Cc1cc(C)c(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c(C)c1
InChIKey: BZDDJIOVJRGLLE-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 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.98, ALogP 4.69, HBA 7, HBD 2, PSA 69.21, QED 0.6
Compound (SMILES): Cc1c(COc2ccc3cc(CN[C@@H](CO)C(=O)O)ccc3c2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: RRFYMJJTJOXIJM-MHZLTWQESA-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 499.56, ALogP 4.7, HBA 6, HBD 3, PSA 97.25, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIKey: GVJLKAACQAJVQS-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 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 452.95, ALogP 3.72, HBA 8, HBD 3, PSA 98.31, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: COGUZYALRYMQTD-LJQANCHMSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 525.7, ALogP 5.56, HBA 8, HBD 2, PSA 100.36, QED 0.29
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(O[C@@H](C)C(F)(F)F)cccn3n2)n1
InChIKey: CRERSSWCJYYZDA-DNVSUFBTSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 453.49, ALogP 3.55, HBA 9, HBD 1, PSA 80.47, QED 0.63
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(C#N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: XEFPRVONPORJSI-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.44, ALogP 4.88, HBA 7, HBD 1, PSA 108.96, QED 0.4
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5cccc(F)c5)cc4)cccn23)cn1.Cl
InChIKey: IVNDJZMQIBSXSC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 480.54, ALogP 5.84, HBA 5, HBD 1, PSA 68.52, QED 0.32
Compound (SMILES): COc1ccc(OCC2c3sc(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: PIMWEPWLSMVQOH-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.95, ALogP 5.24, HBA 5, HBD 0, PSA 48, QED 0.52
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1
InChIKey: YBXRSCXGRPSTMW-CYBMUJFWSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells incubated for 15 mins by TR-FRET based competition binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.44, ALogP 2.65, HBA 7, HBD 1, PSA 84.75, QED 0.59
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCCc4ccccc4)cccn23)cn1.Cl
InChIKey: YEJALQGJRHFQBU-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 400.48, ALogP 4.08, HBA 5, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): Cl.c1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)nc1
InChIKey: WWGVRZIWRQNVKO-OAINAWNSSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 190.25, ALogP 1.21, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): Cc1cc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)cc(N)n1
InChIKey: VMTLHCPUBQTEFH-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 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 468.47, ALogP 4.9, HBA 7, HBD 2, PSA 111.19, QED 0.38
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1c(F)cc(S(=O)(=O)Nc2ccncn2)cc1F
InChIKey: GOFYWRNMHLBHEW-DYVFJYSZSA-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): O=C(O)c1cccc(Nc2nc(-c3ccccn3)cs2)c1
InChIKey: AHNQVGWWBKRTON-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: ATP competitive inhibition of recombinant human CK2alpha2 (1 to 335 residues)/CK2beta2 (1 to 193 residues) expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins in presence of varying level of [gamma-32P]ATP by Dixon-plot analysis
Measurement: Ki = 1466 nM (pChEMBL 5.829999923706055)
Descriptors: MW 297.34, ALogP 3.65, HBA 5, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): Cc1ccccc1Nc1nc(NCCc2ccccn2)ncc1Cl
InChIKey: FETRTPMDMJBYLS-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 339.83, ALogP 4.23, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4c(C)cc(C)cc4C)cccn23)cn1.Cl
InChIKey: QUEDHHPCKQJJHT-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 428.54, ALogP 4.96, HBA 5, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): Cl.Fc1ccc(OC[C@@H]2C[C@@H]3C[C@@H]3N2)cn1
InChIKey: NCBVQDKXLNOBSE-QVUDESDKSA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 208.24, ALogP 1.35, HBA 3, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): C[C@H](CCCNCc1ccccc1)[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: JAMPNBVMBIYBGJ-JFAMYKFUSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 507.8, ALogP 7.13, HBA 3, HBD 3, PSA 52.49, QED 0.27
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC[C@H](O)C3)cc2Cl)cccc1-c1ccccc1
InChIKey: JPHLDDSUSRNDBV-LJAQVGFWSA-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 539.08, ALogP 6.91, HBA 5, HBD 1, PSA 65.72, QED 0.25
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC[C@H](C(=O)O)C3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: XUVGXIRFSMZJHA-MHZLTWQESA-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 625.12, ALogP 7.02, HBA 7, HBD 1, PSA 101.25, QED 0.2
Compound (SMILES): Clc1cccc2c(-n3cnc4c(-c5nnc[nH]5)cc(N5CCOCC5)cc43)ccnc12
InChIKey: GDZNVPWDBYHIJL-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 431.89, ALogP 3.85, HBA 7, HBD 1, PSA 84.75, QED 0.47
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCNC(=O)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AWPNCYPNCSCZFL-UHFFFAOYSA-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 831.94, ALogP 3.09, HBA 15, HBD 4, PSA 220.93, QED 0.08
Compound (SMILES): N#Cc1cnc(-c2ccnc3[nH]ccc23)nc1N1C[C@@H]2C[C@H]1CN2c1cccc(F)c1
InChIKey: CUUSXHFSMFZOJP-ROUUACIJSA-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 411.44, ALogP 3.5, HBA 6, HBD 1, PSA 84.73, QED 0.56
Compound (SMILES): COc1cccc2c1NC(C(=O)O)C1CCCC21
InChIKey: BGTVMDCLIVIRLC-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 247.29, ALogP 2.46, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCCc4ccccc4)n3)nc2)CC1
InChIKey: VBACZDJYOLHJGZ-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 423.95, ALogP 3.68, HBA 7, HBD 2, PSA 69.21, QED 0.6
Compound (SMILES): COc1ccc(OCC2c3cccn3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: MSEYNGCVBYZQIF-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 396.87, ALogP 4.43, HBA 4, HBD 0, PSA 43.7, QED 0.64
Compound (SMILES): Cl.Clc1cncc(OC[C@H]2NC[C@@H]3C[C@@H]32)c1
InChIKey: USSWRHGXQIARLZ-VHAYCGLKSA-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 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 224.69, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): Cc1ccccc1Nc1nc(NCc2ccccc2)ncc1Cl
InChIKey: WGFLBULLMOATAF-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 324.82, ALogP 4.79, HBA 4, HBD 2, PSA 49.84, QED 0.71
Compound (SMILES): CC(C)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIKey: BZWJJBNGNGVBMX-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 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 437.98, ALogP 4.89, HBA 7, HBD 2, PSA 69.21, QED 0.57
Compound (SMILES): Cc1cc(C)c(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c(C)c1
InChIKey: BZDDJIOVJRGLLE-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 437.98, ALogP 4.69, HBA 7, HBD 2, PSA 69.21, QED 0.6
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIKey: GVJLKAACQAJVQS-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 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.95, ALogP 3.72, HBA 8, HBD 3, PSA 98.31, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: COGUZYALRYMQTD-LJQANCHMSA-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 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 525.7, ALogP 5.56, HBA 8, HBD 2, PSA 100.36, QED 0.29
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(C#N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: XEFPRVONPORJSI-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.44, ALogP 4.88, HBA 7, HBD 1, PSA 108.96, QED 0.4
Compound (SMILES): COc1ccc(OCC2c3sc(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: PIMWEPWLSMVQOH-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 443.95, ALogP 5.24, HBA 5, HBD 0, PSA 48, QED 0.52
Compound (SMILES): Cc1cc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)cc(N)n1
InChIKey: VMTLHCPUBQTEFH-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 = 6842 nM (pChEMBL 5.170000076293945)
Descriptors: MW 468.47, ALogP 4.9, HBA 7, HBD 2, PSA 111.19, QED 0.38
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1c(F)cc(S(=O)(=O)Nc2ccncn2)cc1F
InChIKey: GOFYWRNMHLBHEW-DYVFJYSZSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.46, ALogP 3, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccc(NC2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: KHUWOOWXQFGVBZ-UHFFFAOYSA-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 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.72, ALogP 6.68, HBA 8, HBD 3, PSA 92.08, QED 0.22
Compound (SMILES): COc1cc(OC)c2c(C3CCN(C(C)=O)CC3)nc3c(OC)cccc3c2c1
InChIKey: IBHFMRZGFGHUPT-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 394.47, ALogP 4.14, HBA 5, HBD 0, PSA 60.89, QED 0.62
Compound (SMILES): Cc1ccccc1Nc1nc(NCCc2ccccn2)ncc1Cl
InChIKey: FETRTPMDMJBYLS-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 339.83, ALogP 4.23, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): Clc1cccc2c(-n3cnc4c(-c5nnc[nH]5)cc(N5CCOCC5)cc43)ccnc12
InChIKey: GDZNVPWDBYHIJL-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.89, ALogP 3.85, HBA 7, HBD 1, PSA 84.75, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCCc4ccccc4)n3)nc2)CC1
InChIKey: VBACZDJYOLHJGZ-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 423.95, ALogP 3.68, HBA 7, HBD 2, PSA 69.21, QED 0.6
Compound (SMILES): COc1nc2ccccc2cc1-c1cnc([C@@H](N)CCCCCC(=O)c2ncc(CO)o2)[nH]1
InChIKey: BMEYTXZHJHHKPN-SFHVURJKSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC3/His6-tagged SMRT (1 to 899 residues) expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 449.51, ALogP 3.95, HBA 8, HBD 3, PSA 140.15, QED 0.23
Compound (SMILES): CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2nnc(-c3ccccc3F)o2)C1
InChIKey: JMODMXNTOJTCLH-IBGZPJMESA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC3/His6-tagged SMRT (1 to 899 residues) expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 455.49, ALogP 3.42, HBA 8, HBD 1, PSA 114.36, QED 0.35
Compound (SMILES): CN1CCC(C(=O)N[C@@H](CCCCCC(=O)c2nccs2)c2ncc(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: OEVNYXUGKVJBIX-NRFANRHFSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC3/His6-tagged SMRT (1 to 899 residues) expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 497.64, ALogP 5, HBA 6, HBD 2, PSA 90.98, QED 0.29
Compound (SMILES): Cc1ccccc1Nc1nc(NCc2ccccc2)ncc1Cl
InChIKey: WGFLBULLMOATAF-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 324.82, ALogP 4.79, HBA 4, HBD 2, PSA 49.84, QED 0.71
Compound (SMILES): CC(C)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIKey: BZWJJBNGNGVBMX-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 437.98, ALogP 4.89, HBA 7, HBD 2, PSA 69.21, QED 0.57
Compound (SMILES): Cc1cc(C)c(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c(C)c1
InChIKey: BZDDJIOVJRGLLE-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 437.98, ALogP 4.69, HBA 7, HBD 2, PSA 69.21, QED 0.6
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIKey: GVJLKAACQAJVQS-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 452.95, ALogP 3.72, HBA 8, HBD 3, PSA 98.31, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: COGUZYALRYMQTD-LJQANCHMSA-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 525.7, ALogP 5.56, HBA 8, HBD 2, PSA 100.36, QED 0.29
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(C#N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: XEFPRVONPORJSI-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 = 562 nM (pChEMBL 6.25)
Descriptors: MW 464.44, ALogP 4.88, HBA 7, HBD 1, PSA 108.96, QED 0.4
Compound (SMILES): Cc1cc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)cc(N)n1
InChIKey: VMTLHCPUBQTEFH-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 = 2586 nM (pChEMBL 5.590000152587891)
Descriptors: MW 468.47, ALogP 4.9, HBA 7, HBD 2, PSA 111.19, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc(NC2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: KHUWOOWXQFGVBZ-UHFFFAOYSA-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 = 557 nM (pChEMBL 6.25)
Descriptors: MW 511.72, ALogP 6.68, HBA 8, HBD 3, PSA 92.08, QED 0.22
Compound (SMILES): Cc1ccccc1Nc1nc(NCCc2ccccn2)ncc1Cl
InChIKey: FETRTPMDMJBYLS-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 339.83, ALogP 4.23, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIKey: GVJLKAACQAJVQS-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Binding affinity to recombinant full-length GFP-fused CDK6/His-tagged cyclin D3 (unknown origin) expressed in HEK293T cells measured after 30 mins by microscale thermophoresis method
Measurement: Kd = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 452.95, ALogP 3.72, HBA 8, HBD 3, PSA 98.31, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: COGUZYALRYMQTD-LJQANCHMSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant human full-length His-tagged CDK1/cyclin B expressed in baculovirus expression system using FRET-labeled Ser/Thr 18 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 525.7, ALogP 5.56, HBA 8, HBD 2, PSA 100.36, QED 0.29
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(C#N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: XEFPRVONPORJSI-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 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 464.44, ALogP 4.88, HBA 7, HBD 1, PSA 108.96, QED 0.4
Compound (SMILES): C=CC(=O)Nc1ccc(NC2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: KHUWOOWXQFGVBZ-UHFFFAOYSA-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 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 511.72, ALogP 6.68, HBA 8, HBD 3, PSA 92.08, QED 0.22
Compound (SMILES): C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(CCO)c4)ncc3F)C[C@]12NC(=O)C1CC1
InChIKey: CCPXLRZCWWWRON-WQBCIRTESA-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 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 401.45, ALogP 0.9, HBA 8, HBD 3, PSA 108.2, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIKey: GVJLKAACQAJVQS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Binding affinity to recombinant full-length GFP-fused CDK9/His-tagged cyclin T1 (unknown origin) expressed in HEK293T cells measured after 30 mins by microscale thermophoresis method
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.95, ALogP 3.72, HBA 8, HBD 3, PSA 98.31, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: COGUZYALRYMQTD-LJQANCHMSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of kinase tracer 236 binding to recombinant human full-length N-terminal GST-tagged CDK3/cyclin E1 expressed in baculovirus expression system measured after 1 hr by LanthaScreen Eu Kinase Binding Assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 525.7, ALogP 5.56, HBA 8, HBD 2, PSA 100.36, QED 0.29
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(C#N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: XEFPRVONPORJSI-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 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 464.44, ALogP 4.88, HBA 7, HBD 1, PSA 108.96, QED 0.4
Compound (SMILES): C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(CCO)c4)ncc3F)C[C@]12NC(=O)C1CC1
InChIKey: CCPXLRZCWWWRON-WQBCIRTESA-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 = 15264 nM (pChEMBL 4.820000171661377)
Descriptors: MW 401.45, ALogP 0.9, HBA 8, HBD 3, PSA 108.2, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: COGUZYALRYMQTD-LJQANCHMSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full-length GST-tagged CDK4/Cyclin D1 expressed in baculovirus infection system measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.7, ALogP 5.56, HBA 8, HBD 2, PSA 100.36, QED 0.29
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(C#N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: XEFPRVONPORJSI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.44, ALogP 4.88, HBA 7, HBD 1, PSA 108.96, QED 0.4
Compound (SMILES): Oc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)cc1
InChIKey: QYXZTBGZHFSRNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.9, ALogP 4.42, HBA 5, HBD 1, PSA 53.66, QED 0.73
Compound (SMILES): COc1cccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)c1
InChIKey: YGCFJWJCTHLYIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 396.92, ALogP 4.73, HBA 5, HBD 0, PSA 42.66, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: COGUZYALRYMQTD-LJQANCHMSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human full-length GST/His-tagged CDK5/p25 expressed in baculovirus expression system using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 525.7, ALogP 5.56, HBA 8, HBD 2, PSA 100.36, QED 0.29
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(C#N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: XEFPRVONPORJSI-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 464.44, ALogP 4.88, HBA 7, HBD 1, PSA 108.96, QED 0.4
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(Oc4ccccc4)cccn23)cn1.Cl
InChIKey: IQBKJXPPXJHJOZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.43, ALogP 4.25, HBA 5, HBD 1, PSA 68.52, QED 0.57
Compound (SMILES): Fc1ccc(C2CCn3nc(N[C@@H]4[C@@H]5CC[C@H]4CN(c4ccnc(C(F)(F)F)c4)C5)nc32)cc1F
InChIKey: GDNQPTLFLSJXDP-AHVKTYSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 490.48, ALogP 4.83, HBA 6, HBD 1, PSA 58.87, QED 0.53
Compound (SMILES): C[C@H](CCCNCc1ccccn1)[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: XKKWYKBUGVUDQA-OXQNSESWSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 508.79, ALogP 6.52, HBA 4, HBD 3, PSA 65.38, QED 0.29
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)F)ccc(C(F)(F)F)n3n2)sn1
InChIKey: OEAFCPTWSOXDBU-DRXBFXEBSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 506.48, ALogP 4.78, HBA 8, HBD 1, PSA 67.58, QED 0.5
Compound (SMILES): CCN1C(=O)c2ccc(-c3c(C)nc4c(OCc5ccccc5)cccn34)cc2C1(C)C.Cl
InChIKey: VQENLMFJGDXNLE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
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 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 425.53, ALogP 5.6, HBA 4, HBD 0, PSA 46.84, QED 0.42
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCN3c2ccc(C(F)(F)F)cc2)ncn1
InChIKey: IDOJRUZHMDUYFU-OPMZPASUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 498.56, ALogP 4.65, HBA 8, HBD 1, PSA 75, QED 0.56
Compound (SMILES): COc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2F)ncn1
InChIKey: FIJWVLHCGSBUTG-PDZLRURDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 499.54, ALogP 4.14, HBA 8, HBD 1, PSA 80.99, QED 0.53
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(O[C@@H](C)C(F)(F)F)cccn3n2)n1
InChIKey: CRERSSWCJYYZDA-DNVSUFBTSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 453.49, ALogP 3.55, HBA 9, HBD 1, PSA 80.47, QED 0.63