lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC[C@H]2c3cccn3CC(=O)N2Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: ICTAFEYOSOHQHR-NRFANRHFSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.43, ALogP 4.68, HBA 4, HBD 0, PSA 43.7, QED 0.57
Compound (SMILES): CN1C(C)(C)CC(Nc2nc3c(-c4ccc(C(=O)N5C[C@@H]6C[C@H]5CO6)cc4)cnn3c(N)c2-c2ccccc2)CC1(C)C
InChIKey: CRQNIBKIWTWDFL-UIOOFZCWSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P41212
Assay: Inhibition of TEL/KDR (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 579.75, ALogP 5.32, HBA 8, HBD 2, PSA 101.02, QED 0.33
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: COGUZYALRYMQTD-IBGZPJMESA-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 525.7, ALogP 5.56, HBA 8, HBD 2, PSA 100.36, QED 0.29
Compound (SMILES): Cl.c1cncc(OC[C@H]2NC[C@@H]3C[C@@H]32)c1
InChIKey: QKSQWKMGUYWHIX-LINSOWKESA-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 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 190.25, ALogP 1.07, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC(F)(F)C2)cc1
InChIKey: GAQVCXTZOSXWPY-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 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 561.68, ALogP 5.81, HBA 8, HBD 2, PSA 100.36, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(CCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: NXZXWOASWYOLBZ-HXUWFJFHSA-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 507.66, ALogP 5.06, HBA 7, HBD 2, PSA 100.36, QED 0.41
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2c(s1)CNCC2
InChIKey: DISXBCWMOVBSKF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Antagonist activity at human PD1/PD-L1
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 306.43, ALogP 4.43, HBA 3, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCOCCOCCNC(=O)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: JWNZXWGMBRXMPK-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 891.99, ALogP 2.34, HBA 17, HBD 4, PSA 239.39, QED 0.06
Compound (SMILES): CNc1nccc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)c1F
InChIKey: MXSPHGKHZVCALT-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 486.46, ALogP 5.19, HBA 7, HBD 2, PSA 97.2, QED 0.36
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccccn2)ncc1Cl
InChIKey: KHCVPLHLJMHVPB-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 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 311.78, ALogP 4.32, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): COc1cccc2c1N(C(C)=O)C(C(=O)O)C1CC=CC21
InChIKey: IYUKESXEKWSMOY-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 287.31, ALogP 2.17, HBA 3, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nc(C)c(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: LXESGOTXIVUNEN-HXUWFJFHSA-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 539.73, ALogP 5.87, HBA 8, HBD 2, PSA 100.36, QED 0.27
Compound (SMILES): COc1ccc(OCC2c3sccc3CCN2C(=O)c2ccc(Cl)s2)cc1
InChIKey: IMUSHFSLCJRRCP-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.95, ALogP 5.29, HBA 5, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(NCCCN(C)C)nc23)cc1OC
InChIKey: ZHPRBIFEDSMSRL-UHFFFAOYSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P41212
Assay: Inhibition of TEL/KDR (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 > 7900 nM (pChEMBL 5.1020002365112305)
Descriptors: MW 446.56, ALogP 4.03, HBA 8, HBD 2, PSA 89.94, QED 0.38
Compound (SMILES): COc1c2cccc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N2.O=C(O)C(F)(F)F
InChIKey: LELJACWZFWEUNI-NFQNBQCWSA-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 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 624.66, ALogP -1.19, HBA 8, HBD 9, PSA 253.93, QED 0.09
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccncc4)s3)C2)cc1
InChIKey: CYUGBWPMMZVPDP-HXUWFJFHSA-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 479.63, ALogP 4.67, HBA 7, HBD 2, PSA 87.22, QED 0.36
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4nccs4)c(OC4CCN(C)CC4)nc23)cc1OC
InChIKey: OPRQSQDMYPVYOV-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B-RET V804M mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 466.57, ALogP 3.59, HBA 10, HBD 1, PSA 100.03, QED 0.46
Compound (SMILES): COc1ccccc1CNc1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1Cl
InChIKey: RRLQCJAXXYKHSZ-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 439.95, ALogP 3.64, HBA 8, HBD 2, PSA 78.44, QED 0.58
Compound (SMILES): Cc1cc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)ccn1
InChIKey: GPBJZHQBTXHZRQ-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 453.46, ALogP 5.32, HBA 6, HBD 1, PSA 85.17, QED 0.39
Compound (SMILES): COc1cc(OC)c2c(C3CCN(C(=O)OC(C)(C)C)CC3)nc3c(OC)cccc3c2c1
InChIKey: IFTPQBHWUQDJRS-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 452.55, ALogP 5.53, HBA 6, HBD 0, PSA 70.12, QED 0.49
Compound (SMILES): COc1ccc(CCNc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIKey: WCMWVOBTIFCSKN-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 453.98, ALogP 3.68, HBA 8, HBD 2, PSA 78.44, QED 0.53
Compound (SMILES): CCc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIKey: DCWNCWYHYUMEFR-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 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 423.95, ALogP 4.33, HBA 7, HBD 2, PSA 69.21, QED 0.61
Compound (SMILES): Cc1c(COc2ccc3cc(CNCCO)ccc3c2)cccc1-c1ccccc1
InChIKey: IDGQHLRWLQXWSX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human Fc-tagged PD1 N-terminal domain (Leu25 to Gln167 residues) expressed in HEK293 cells/human His-tagged PDL1 (Phe19 to Arg238 residues) expressed in HEK293 cells protein-protein interaction after 40 mins by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.52, ALogP 5.48, HBA 3, HBD 2, PSA 41.49, QED 0.39
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CC(=O)N2Cc2cccc(Cl)c2)cc1
InChIKey: GJTVPXUQCGHURC-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.98, ALogP 5.84, HBA 4, HBD 0, PSA 48, QED 0.42
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCC[C@@H]1c1ccnn1C
InChIKey: ZVPSWCAUXFLKFN-PBHICJAKSA-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 431.49, ALogP 3.17, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cnc(C(F)(F)F)nc4)s3)C2)cc1
InChIKey: QNQVGWPXBWZBQX-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 548.62, ALogP 5.09, HBA 8, HBD 2, PSA 100.11, QED 0.3
Compound (SMILES): Cc1ccccc1Nc1nc(NCc2ccncc2)ncc1Cl
InChIKey: MWRZAIKYCGJIAC-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 325.8, ALogP 4.19, HBA 5, HBD 2, PSA 62.73, QED 0.74
Compound (SMILES): Cc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C)n2)cc1
InChIKey: WKQSTSMUIMPQMP-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 5.23, HBA 4, HBD 2, PSA 49.84, QED 0.69
Compound (SMILES): COc1ccc(OC[C@H]2c3cccn3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: MSEYNGCVBYZQIF-NRFANRHFSA-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 396.87, ALogP 4.43, HBA 4, HBD 0, PSA 43.7, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4ccc(C(F)(F)F)cc4)n3)nc2)CC1
InChIKey: UIHNAPJVFVHQJQ-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 477.92, ALogP 4.65, HBA 7, HBD 2, PSA 69.21, QED 0.54
Compound (SMILES): CN1C(C)(C)CC(Nc2nc3c(-c4ccc(C(=O)N5C[C@@H]6C[C@H]5CO6)cc4)cnn3c(N)c2-c2ccccc2)CC1(C)C
InChIKey: CRQNIBKIWTWDFL-UIOOFZCWSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6/RET (unknown origin) transfected in human LC2/ad cells assessed as reduction in cell viability incubated for 6 days by CellTiter Glo assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 579.75, ALogP 5.32, HBA 8, HBD 2, PSA 101.02, QED 0.33
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: COGUZYALRYMQTD-IBGZPJMESA-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 525.7, ALogP 5.56, HBA 8, HBD 2, PSA 100.36, QED 0.29
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC(F)(F)C2)cc1
InChIKey: GAQVCXTZOSXWPY-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 561.68, ALogP 5.81, HBA 8, HBD 2, PSA 100.36, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(CCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: NXZXWOASWYOLBZ-HXUWFJFHSA-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 507.66, ALogP 5.06, HBA 7, HBD 2, PSA 100.36, QED 0.41
Compound (SMILES): CNc1nccc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)c1F
InChIKey: MXSPHGKHZVCALT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.46, ALogP 5.19, HBA 7, HBD 2, PSA 97.2, QED 0.36
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccccn2)ncc1Cl
InChIKey: KHCVPLHLJMHVPB-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 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 311.78, ALogP 4.32, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): N[C@@H](CCCCCC(=O)c1cocn1)c1ncc(-c2ccccc2F)[nH]1
InChIKey: UTQMWCHHCIKOKP-HNNXBMFYSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 356.4, ALogP 4.04, HBA 5, HBD 2, PSA 97.8, QED 0.45
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nc(C)c(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: LXESGOTXIVUNEN-HXUWFJFHSA-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 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 539.73, ALogP 5.87, HBA 8, HBD 2, PSA 100.36, QED 0.27
Compound (SMILES): COc1c2cccc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N2.O=C(O)C(F)(F)F
InChIKey: LELJACWZFWEUNI-NFQNBQCWSA-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 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 624.66, ALogP -1.19, HBA 8, HBD 9, PSA 253.93, QED 0.09
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccncc4)s3)C2)cc1
InChIKey: CYUGBWPMMZVPDP-HXUWFJFHSA-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 479.63, ALogP 4.67, HBA 7, HBD 2, PSA 87.22, QED 0.36
Compound (SMILES): COc1ccccc1CNc1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1Cl
InChIKey: RRLQCJAXXYKHSZ-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 439.95, ALogP 3.64, HBA 8, HBD 2, PSA 78.44, QED 0.58
Compound (SMILES): Cc1cc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)ccn1
InChIKey: GPBJZHQBTXHZRQ-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 453.46, ALogP 5.32, HBA 6, HBD 1, PSA 85.17, QED 0.39
Compound (SMILES): COc1ccc(CCNc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIKey: WCMWVOBTIFCSKN-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 453.98, ALogP 3.68, HBA 8, HBD 2, PSA 78.44, QED 0.53
Compound (SMILES): CCc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIKey: DCWNCWYHYUMEFR-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 4.33, HBA 7, HBD 2, PSA 69.21, QED 0.61
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCC[C@@H]1c1ccnn1C
InChIKey: ZVPSWCAUXFLKFN-PBHICJAKSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 431.49, ALogP 3.17, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cnc(C(F)(F)F)nc4)s3)C2)cc1
InChIKey: QNQVGWPXBWZBQX-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 548.62, ALogP 5.09, HBA 8, HBD 2, PSA 100.11, QED 0.3
Compound (SMILES): Cc1ccccc1Nc1nc(NCc2ccncc2)ncc1Cl
InChIKey: MWRZAIKYCGJIAC-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 325.8, ALogP 4.19, HBA 5, HBD 2, PSA 62.73, QED 0.74
Compound (SMILES): Cc1cc(C(=O)CCCCC[C@H](NC(=O)C2CN(C)C2)c2ncc(-c3ccccc3F)[nH]2)no1
InChIKey: NWSMVLJLEXXRHR-FQEVSTJZSA-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 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 467.55, ALogP 4.06, HBA 6, HBD 2, PSA 104.12, QED 0.33
Compound (SMILES): Cc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C)n2)cc1
InChIKey: WKQSTSMUIMPQMP-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 5.23, HBA 4, HBD 2, PSA 49.84, QED 0.69
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)ccc2o1
InChIKey: ZNOWLLPAHTWELC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 (unknown origin) by ELISA
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 358.44, ALogP 4.55, HBA 4, HBD 2, PSA 58.29, QED 0.5
Compound (SMILES): N[C@@H](CCCCCC(=O)c1ccon1)c1cc(-c2ccccc2F)on1
InChIKey: DJJICDKYOCVBNI-HNNXBMFYSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 357.39, ALogP 4.3, HBA 6, HBD 1, PSA 95.15, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4ccc(C(F)(F)F)cc4)n3)nc2)CC1
InChIKey: UIHNAPJVFVHQJQ-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 477.92, ALogP 4.65, HBA 7, HBD 2, PSA 69.21, QED 0.54
Compound (SMILES): OCCn1cc(Nc2ncc(Cl)c(NCc3cc(F)ccc3F)n2)cn1
InChIKey: NROLQUCDBSGNQD-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human PBMC cells assessed as reduction in IL2-induced IFNgamma production
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 380.79, ALogP 2.95, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(CCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: NXZXWOASWYOLBZ-HXUWFJFHSA-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 507.66, ALogP 5.06, HBA 7, HBD 2, PSA 100.36, QED 0.41
Compound (SMILES): COc1c2cccc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N2.O=C(O)C(F)(F)F
InChIKey: LELJACWZFWEUNI-NFQNBQCWSA-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 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 624.66, ALogP -1.19, HBA 8, HBD 9, PSA 253.93, QED 0.09
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4nccs4)c(OC4CCN(C)CC4)nc23)cc1OC
InChIKey: OPRQSQDMYPVYOV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR/ABL (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.57, ALogP 3.59, HBA 10, HBD 1, PSA 100.03, QED 0.46
Compound (SMILES): Cc1cc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)ccn1
InChIKey: GPBJZHQBTXHZRQ-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 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 453.46, ALogP 5.32, HBA 6, HBD 1, PSA 85.17, QED 0.39
Compound (SMILES): Cc1cccc(N(C)c2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: XOBINHQHMGZFDI-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.37, ALogP 3.26, HBA 6, HBD 0, PSA 59.21, QED 0.58
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCC[C@@H]1c1ccnn1C
InChIKey: ZVPSWCAUXFLKFN-PBHICJAKSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 431.49, ALogP 3.17, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cnc(C(F)(F)F)nc4)s3)C2)cc1
InChIKey: QNQVGWPXBWZBQX-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 548.62, ALogP 5.09, HBA 8, HBD 2, PSA 100.11, QED 0.3
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)ccc2o1
InChIKey: ZNOWLLPAHTWELC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 4.55, HBA 4, HBD 2, PSA 58.29, QED 0.5
Compound (SMILES): COc1c2cccc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N2.O=C(O)C(F)(F)F
InChIKey: LELJACWZFWEUNI-NFQNBQCWSA-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 = 6875 nM (pChEMBL 5.159999847412109)
Descriptors: MW 624.66, ALogP -1.19, HBA 8, HBD 9, PSA 253.93, QED 0.09
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4nccs4)c(OC4CCN(C)CC4)nc23)cc1OC
InChIKey: OPRQSQDMYPVYOV-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 466.57, ALogP 3.59, HBA 10, HBD 1, PSA 100.03, QED 0.46
Compound (SMILES): Cc1cc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)ccn1
InChIKey: GPBJZHQBTXHZRQ-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 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 453.46, ALogP 5.32, HBA 6, HBD 1, PSA 85.17, QED 0.39
Compound (SMILES): C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(CCO)c4)ncc3F)C[C@]12NC(=O)[C@H]1C[C@@H]1C#N
InChIKey: LFICXKJWMGNAQX-ZQQUVUGCSA-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 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 426.46, ALogP 0.65, HBA 9, HBD 3, PSA 131.99, QED 0.59
Compound (SMILES): CNCCC[C@@H](C)[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: MZYLCQHXATYZAN-LPINDTCESA-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 431.71, ALogP 5.56, HBA 3, HBD 3, PSA 52.49, QED 0.39
Compound (SMILES): Cc1nnc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCC3c2ccc(F)c(F)c2F)o1
InChIKey: UBJUQEJCMXFAOZ-LGKOSUOASA-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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 459.48, ALogP 3.64, HBA 8, HBD 1, PSA 84.9, QED 0.6
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2cccc(C(F)(F)F)c2)ncn1
InChIKey: KLZJSICNBNPIOK-ZGSMLMOQSA-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 497.57, ALogP 5.04, HBA 7, HBD 1, PSA 71.76, QED 0.54
Compound (SMILES): COc1cc(C2=NOCC3C(Oc4cc(F)cc(F)c4)CCCN23)ccc1-n1cnc(C)c1
InChIKey: HHWLETTXTIXYBO-UHFFFAOYSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 454.48, ALogP 4.07, HBA 7, HBD 0, PSA 61.11, QED 0.58
Compound (SMILES): C[C@H](CCCNC1CC1)[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: PSTKXGXSKRGNQM-BDOYHBRUSA-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 457.74, ALogP 6.09, HBA 3, HBD 3, PSA 52.49, QED 0.33
Compound (SMILES): CC(C)NCCC[C@@H](C)[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: ZUJIGOQKZLKSKM-WSZKGZBVSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 459.76, ALogP 6.34, HBA 3, HBD 3, PSA 52.49, QED 0.32
Compound (SMILES): CCCNCCC[C@@H](C)[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: XGVVPJLQQFNFTE-WSZKGZBVSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 459.76, ALogP 6.34, HBA 3, HBD 3, PSA 52.49, QED 0.31
Compound (SMILES): CCNC(=O)c1ccc(-c2c(CO)nc3c(OCc4ccccc4)cccn23)cn1.Cl
InChIKey: JUUBOUVWTUZHNW-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 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 402.45, ALogP 3.22, HBA 6, HBD 2, PSA 88.75, QED 0.5
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2F)cnn1
InChIKey: WFLSVGGAWBCMBH-OZZUKWCMSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 483.54, ALogP 4.44, HBA 7, HBD 1, PSA 71.76, QED 0.55
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCC[C@@H]1c1ccnn1C
InChIKey: ZVPSWCAUXFLKFN-PBHICJAKSA-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 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 431.49, ALogP 3.17, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)cc(F)c2)[C@@H]3C(C)C)ccc1-n1cnc(C)c1
InChIKey: MVZXEPQFNQOZSR-HNJBMISYSA-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 492.57, ALogP 6.06, HBA 6, HBD 0, PSA 51.88, QED 0.43
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5cccc(C(F)(F)F)c5)cc4)cccn23)cn1.Cl
InChIKey: HWLBJYJDOLAFTR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 530.55, ALogP 6.72, HBA 5, HBD 1, PSA 68.52, QED 0.25
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(O[C@@H](C)C(F)(F)F)cccn3n2)sn1
InChIKey: CQKFAVNVIQGNST-ZJOBFFGXSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 452.51, ALogP 4.15, HBA 8, HBD 1, PSA 67.58, 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-IBGZPJMESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
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 525.7, ALogP 5.56, HBA 8, HBD 2, PSA 100.36, QED 0.29
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC(F)(F)C2)cc1
InChIKey: GAQVCXTZOSXWPY-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
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 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 561.68, ALogP 5.81, HBA 8, HBD 2, PSA 100.36, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nc(C)c(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: LXESGOTXIVUNEN-HXUWFJFHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
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 539.73, ALogP 5.87, HBA 8, HBD 2, PSA 100.36, QED 0.27
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccncc4)s3)C2)cc1
InChIKey: CYUGBWPMMZVPDP-HXUWFJFHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
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 479.63, ALogP 4.67, HBA 7, HBD 2, PSA 87.22, QED 0.36
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCC[C@@H]1c1ccnn1C
InChIKey: ZVPSWCAUXFLKFN-PBHICJAKSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14524
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 431.49, ALogP 3.17, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(CCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: NXZXWOASWYOLBZ-HXUWFJFHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
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 507.66, ALogP 5.06, HBA 7, HBD 2, PSA 100.36, QED 0.41
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCC[C@@H]1c1ccnn1C
InChIKey: ZVPSWCAUXFLKFN-PBHICJAKSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 431.49, ALogP 3.17, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cnc(C(F)(F)F)nc4)s3)C2)cc1
InChIKey: QNQVGWPXBWZBQX-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
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 548.62, ALogP 5.09, HBA 8, HBD 2, PSA 100.11, QED 0.3
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCC[C@@H]1c1ccnn1C
InChIKey: ZVPSWCAUXFLKFN-PBHICJAKSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 431.49, ALogP 3.17, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): Cc1nnc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCC3c2ccc(F)c(F)c2F)o1
InChIKey: UBJUQEJCMXFAOZ-LGKOSUOASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 459.48, ALogP 3.64, HBA 8, HBD 1, PSA 84.9, QED 0.6
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2cccc(C(F)(F)F)c2)ncn1
InChIKey: KLZJSICNBNPIOK-ZGSMLMOQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
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 497.57, ALogP 5.04, HBA 7, HBD 1, PSA 71.76, QED 0.54
Compound (SMILES): COc1cc(C2=NOCC3C(Oc4cc(F)cc(F)c4)CCCN23)ccc1-n1cnc(C)c1
InChIKey: HHWLETTXTIXYBO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 454.48, ALogP 4.07, HBA 7, HBD 0, PSA 61.11, QED 0.58
Compound (SMILES): CCNC(=O)c1ccc(-c2c(CO)nc3c(OCc4ccccc4)cccn23)cn1.Cl
InChIKey: JUUBOUVWTUZHNW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
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 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 402.45, ALogP 3.22, HBA 6, HBD 2, PSA 88.75, QED 0.5
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2F)cnn1
InChIKey: WFLSVGGAWBCMBH-OZZUKWCMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 483.54, ALogP 4.44, HBA 7, HBD 1, PSA 71.76, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)cc(F)c2)[C@@H]3C(C)C)ccc1-n1cnc(C)c1
InChIKey: MVZXEPQFNQOZSR-HNJBMISYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 492.57, ALogP 6.06, HBA 6, HBD 0, PSA 51.88, QED 0.43
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5cccc(C(F)(F)F)c5)cc4)cccn23)cn1.Cl
InChIKey: HWLBJYJDOLAFTR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 530.55, ALogP 6.72, HBA 5, HBD 1, PSA 68.52, QED 0.25