lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2[nH]c(=O)[nH]c2c1
InChIKey: HYXCUHJMQLHGDS-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 411.45, ALogP 2.09, HBA 7, HBD 5, PSA 158.65, QED 0.34
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2ccnn2C)nc(-n2c(NCCO)nc3ccc(F)cc32)n1
InChIKey: VAEPLANRVIWDOY-CQSZACIVSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full-length recombinant human ATR/ATRIP using p53 as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 452.49, ALogP 1.98, HBA 10, HBD 2, PSA 106.15, QED 0.46
Compound (SMILES): N#Cc1cncc(COc2cc(C(=O)N3CCc4c(-c5ccccc5)cccc43)ccc2CN2CC[C@@H](O)C2)c1
InChIKey: JNTRZIMHSGJVGO-MUUNZHRXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 124.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 530.63, ALogP 4.97, HBA 6, HBD 1, PSA 89.69, QED 0.36
Compound (SMILES): COc1ccc2cc(C3CCCN3C)oc2c1
InChIKey: SZDNKHCPDYMOET-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR expressed in HEK293 cell membrane incubated for 3 hrs by scinitillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 231.29, ALogP 3.21, HBA 3, HBD 0, PSA 25.61, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)CCOCCOCCOCCNC(=O)CCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: VISMMNWJZQCGHC-WWXZFJFBSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1250.59
Compound (SMILES): N#Cc1cncc(COc2cc(C(=O)N3CCc4c(-c5ccccc5)cccc43)ccc2CNC2CCOCC2)c1
InChIKey: QYIXQJKFNRDLSY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 378.4 nM (pChEMBL 6.420000076293945)
Descriptors: MW 544.66, ALogP 5.67, HBA 6, HBD 1, PSA 87.48, QED 0.31
Compound (SMILES): COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cc(F)ccc12)C(=O)O
InChIKey: SQXIAJNIFTZJMD-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of recombinant human alphavbeta6 integrin incubated for 2 hrs by microplate reader assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 510.61, ALogP 3.75, HBA 8, HBD 3, PSA 112.5, QED 0.28
Compound (SMILES): C#CCN(C)CCCNc1nc(NC2CCN(Cc3ccccc3)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: FOGVZOPDYOPZAB-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluorescence polarization assay
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 502.66, ALogP 4.09, HBA 8, HBD 2, PSA 74.78, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOCCOCCOCCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: OTXLRJQRHMQRIO-JOPGAHKOSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1324.67
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(F)cc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: FTDYCROOVPIVMJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 1536 nM (pChEMBL 5.809999942779541)
Descriptors: MW 401.85, ALogP 2.36, HBA 6, HBD 1, PSA 90.29, QED 0.83
Compound (SMILES): CC(C)[C@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KFNMXUHNHJZIRK-DPXZGAGYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 430.72, ALogP 7.14, HBA 2, HBD 2, PSA 40.46, QED 0.46
Compound (SMILES): C[C@H](CC[C@@](C)(O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BVBRUQYHUXKZMQ-DTVVCMMRSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 456.63, ALogP 7.05, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C2CCCCC2)n1
InChIKey: CNPQSTIMJPILPD-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 382.29, ALogP 5.02, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): O=C(NCCCCCCCCCCCCO)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: IAJMQFVLPYJVGY-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 977.26, ALogP 7.09, HBA 7, HBD 5, PSA 177.25, QED 0.05
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(C/C=C/c4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIKey: PTUWCOMLTLLKMO-AWQUAADZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 463.55, ALogP 4.1, HBA 5, HBD 1, PSA 65.9, QED 0.52
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(Sc4cnc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)cn4)c(Cl)n3)nc2n1C1CCCC1
InChIKey: LKXGJCAIIDCTPQ-WJOKGBTCSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 695.3, ALogP 6.82, HBA 11, HBD 2, PSA 130.98, QED 0.17
Compound (SMILES): COc1ccc2cc(C3CCCN3C)oc2c1
InChIKey: SZDNKHCPDYMOET-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membrane incubated for 3 hrs by scinitillation counting analysis
Measurement: Ki = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 231.29, ALogP 3.21, HBA 3, HBD 0, PSA 25.61, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)CCOCCOCCOCCNC(=O)CCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: VISMMNWJZQCGHC-WWXZFJFBSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1250.59
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4cccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)ncc3F)cc2n1C(C)C
InChIKey: QOIJTELOSKKPNI-PSTIOWGYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 692.24, ALogP 7.33, HBA 11, HBD 2, PSA 119.9, QED 0.18
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c(Cl)c4)ncc3F)cc2n1C(C)C
InChIKey: GYFNRQGETQTKEM-PSTIOWGYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 692.24, ALogP 7.33, HBA 11, HBD 2, PSA 119.9, QED 0.18
Compound (SMILES): COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cc(F)ccc12)C(=O)O
InChIKey: SQXIAJNIFTZJMD-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Binding Assay: Microplates were coated with recombinant human integrin αVβ6 (2 μg/mL) in PBS (100 μL/well 25° C., overnight). The coating solution was removed, washed with wash buffer (0.05% Tween 20; 0.5 mM MnCl2; in 1×TBS). The plate was blocked with 200 μL/well of Block Buffer (1% BSA; 5% sucrose; 0.5 mM MnCl2; in 1×TBS) at 37° C. for 2 h. Dilutions of testing compounds and recombinant TGFβ1 LAP (0.67 μg/mL) in binding buffer (0.05% BSA; 2.5% sucrose; 0.5 mM MnCl2; in 1×TBS) were added. The plate was incubated for 2 hours at 25° C., washed, and incubated for 1 hour with Biotin-Anti-hLAP. Bound antibody was detected by peroxidase-conjugated streptavidin. The IC50 values for testing compounds were calculated by a four-parameter logistic regression.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 510.61, ALogP 3.75, HBA 8, HBD 3, PSA 112.5, QED 0.28
Compound (SMILES): Cc1c(COc2ccc(CNCCC(=O)NO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: SQCCVGNLDJDQFM-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 interaction (unknown origin) in by HTRF assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 521.62, ALogP 5.68, HBA 6, HBD 3, PSA 103.61, QED 0.13
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: UISRWLSAXIOCND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 492.43, ALogP 4.77, HBA 8, HBD 2, PSA 83.72, QED 0.48
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(C/C=C/c4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIKey: PTUWCOMLTLLKMO-AWQUAADZSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 using pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 463.55, ALogP 4.1, HBA 5, HBD 1, PSA 65.9, QED 0.52
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: UISRWLSAXIOCND-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 492.43, ALogP 4.77, HBA 8, HBD 2, PSA 83.72, QED 0.48
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O
InChIKey: BKQZGVPRPNNNDW-WOUKDFQISA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Agonist activity at human P2X2R/P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 531.2, ALogP -0.96, HBA 14, HBD 6, PSA 257.52, QED 0.19
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: UISRWLSAXIOCND-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 492.43, ALogP 4.77, HBA 8, HBD 2, PSA 83.72, QED 0.48
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-STQMWFEESA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/Cyclin A preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-STQMWFEESA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-STQMWFEESA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of human CDK3/Cyclin E preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-STQMWFEESA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/Cyclin D1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-STQMWFEESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/P25 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-STQMWFEESA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/Cyclin D1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-STQMWFEESA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human CDK7/Cyclin H preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-STQMWFEESA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of human CDK8/Cyclin C preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-STQMWFEESA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of human CDK3/Cyclin E preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs in presence of 100 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-STQMWFEESA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/Cyclin D1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs in presence of 100 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-STQMWFEESA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/Cyclin D1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs in presence of 100 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-STQMWFEESA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human CDK7/Cyclin H preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs in presence of 50 uM ATP
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-STQMWFEESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of human CDK12/Cyclin K preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs in presence of 30 uM ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-STQMWFEESA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of human CDK13/Cyclin K preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs in presence of 5 uM ATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-STQMWFEESA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of human CDK14/Cyclin Y preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs in presence of 15 uM ATP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-STQMWFEESA-N
Target: CDK17/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00537
Assay: Inhibition of human CDK17/Cyclin Y preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs in presence of 20 uM ATP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-STQMWFEESA-N
Target: CDK18/Cyclin Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07002
Assay: Inhibition of human CDK18/Cyclin Y preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs in presence of 20 uM ATP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-STQMWFEESA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of human CDK19/Cyclin C preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs in presence of 20 uM ATP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CCC(=O)N1CCc2nc(OCc3c(C)nnn3-c3ccc(F)cc3)ccc2C1
InChIKey: TWPMNPAALDJMPK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 395.44, ALogP 2.98, HBA 6, HBD 0, PSA 73.14, QED 0.66
Compound (SMILES): Cc1ccc(Cn2c(S)nc3c(Cl)nc(N)nc32)c(F)c1
InChIKey: QRMZJZQRVAMBCG-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 323.78, ALogP 2.85, HBA 6, HBD 2, PSA 69.62, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(C(C)O[C@H]3C[C@@H](N=C=S)C3)c(F)c2)cc1F
InChIKey: ZHPIXLOMHXTSCI-SFESLNEESA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 375.44, ALogP 5.35, HBA 4, HBD 0, PSA 30.82, QED 0.5
Compound (SMILES): COc1cc(Nc2ncc3scc(-c4cccc(C(=O)O)c4)c3n2)cc(OC)c1OC
InChIKey: IDAUYHFPEBYTAD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 437.48, ALogP 4.83, HBA 8, HBD 2, PSA 102.8, QED 0.42
Compound (SMILES): COc1cc2ncnc(-c3c(-c4ccccc4)n(Cc4ccccc4Br)c4ccccc34)c2cc1OCCCN1CCOCC1
InChIKey: WSOJDUFWINGDJI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in HEK293T cells assessed as reduction in paclitaxel IC50 at 0.5 uM pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 663.62, ALogP 7.84, HBA 7, HBD 0, PSA 61.64, QED 0.14
Compound (SMILES): CNC(=O)c1cc(C(=O)N(C)C)cc(Cc2ccccc2)n1
InChIKey: MROFSUPKFQQIJI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.36, ALogP 1.73, HBA 3, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): COCCOc1cc2ncnc(Sc3ccc(Cl)cc3)c2cc1OCCOC
InChIKey: NCNLXBSONIBAFT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.92, ALogP 4.48, HBA 7, HBD 0, PSA 62.7, QED 0.35
Compound (SMILES): N#Cc1cc(-c2nccc(O)n2)ccc1OCC1CC1
InChIKey: VAEZIMWFUXIDHP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 267.29, ALogP 2.51, HBA 5, HBD 1, PSA 79.03, QED 0.92
Compound (SMILES): Cc1nc2c(c(=S)[nH]1)CCC2
InChIKey: GXQMNTDEPAOBRK-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysis
Measurement: Kd = 450000 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 166.25, ALogP 1.94, HBA 2, HBD 1, PSA 28.68, QED 0.6
Compound (SMILES): Nc1ncnc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN3CCC3)CC2)c1C1CCC1
InChIKey: MLBJOEYRBVEINR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 543.61, ALogP 5.44, HBA 7, HBD 1, PSA 76.1, QED 0.4
Compound (SMILES): Cc1cc(NC(C)C(C)C)c2cccc(Cl)c2n1
InChIKey: NGFNYBJGIHHOGD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity incubated for 12 to 14 hrs by hybrid reporter gene assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 262.78, ALogP 4.65, HBA 2, HBD 1, PSA 24.92, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: BUYGAWGKHIMJKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 454.8 nM (pChEMBL 6.340000152587891)
Descriptors: MW 363.39, ALogP 0.53, HBA 5, HBD 1, PSA 113.92, QED 0.85
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(C(=O)OC)ccc2F)c1=O
InChIKey: HATRYXVNUZEIJK-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 428.46, ALogP 0.93, HBA 8, HBD 1, PSA 99.56, QED 0.56
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3c(C)c-2sc13
InChIKey: LHBDFSZOARHGLZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 547.62, ALogP 3.48, HBA 10, HBD 2, PSA 140.99, QED 0.33
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCCN3CCN(c4ccc(-n5cc(F)ccc5=O)cc4)CC3)c2c1
InChIKey: STLRJMYMVOSCSR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter expressed in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 483.59, ALogP 4.86, HBA 5, HBD 1, PSA 68.06, QED 0.36
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)N1
InChIKey: VJLYXQNBFDBGKZ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 350.81, ALogP 0.98, HBA 4, HBD 2, PSA 81.75, QED 0.79
Compound (SMILES): N#Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1Cc1cccc(Cl)c1
InChIKey: RCAGHKBQZWGIOM-SUMDDJOVSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 548.05, ALogP 2.66, HBA 10, HBD 3, PSA 168.29, QED 0.34
Compound (SMILES): CCNC(=O)Cn1cc(CN2c3ccccc3Sc3ccccc32)cn1
InChIKey: TZHFVCKYWOELQK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic substrate incubated for 1 hrs by fluorescence plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 364.47, ALogP 3.82, HBA 5, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)CN(C=O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZDHFRWUXYBOYAJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 525.43, ALogP 2.56, HBA 5, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): CC[C@@H](c1ccccc1)n1nc(C(=O)NC)cc1C(=O)N[C@H]1CC[C@H](O)CC1
InChIKey: KIKDYUKBYVABSF-BQFCYCMXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.48, ALogP 2.28, HBA 5, HBD 3, PSA 96.25, QED 0.71
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cc2ccncc2C(N)=N1
InChIKey: JKGKDTCSFLEUTI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by HTRF assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 400.42, ALogP 2.92, HBA 6, HBD 2, PSA 117.05, QED 0.7
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4ccn[nH]4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: XCATUHMHSYZEIY-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 570.74, ALogP 4.07, HBA 6, HBD 2, PSA 93.8, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: GMEBGODSDUZIDM-VARMWWPZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of 125I-glucagon from human GCGR expressed in HEK293 cells membranes incubated for 6 hrs by liquid scintillation counting method
Measurement: IC50 = 162.9 nM (pChEMBL 6.789999961853027)
Descriptors: MW 2999.36
Compound (SMILES): c1ccc(-c2nnc(SCc3cn(-c4ccccc4)nn3)o2)cc1
InChIKey: MZYJLCFNWACNAT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.39, ALogP 3.61, HBA 7, HBD 0, PSA 69.63, QED 0.52
Compound (SMILES): COC(=O)c1cn(C)c2ccc(-c3ccccc3)cc12
InChIKey: PHHZPBVYRAXBOT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 265.31, ALogP 3.63, HBA 3, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CNC(=O)C5CCC(C(C)(C)C)CC5)c(F)c4)ccnc3[nH]2)cn1
InChIKey: UHPUEKMMMVHFPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK Enzyme: Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; developed in-house) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT. 5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27° C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorilation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel. Switzerland).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 488.61, ALogP 5.63, HBA 5, HBD 2, PSA 88.49, QED 0.38
Compound (SMILES): CCC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CCc1ccccc1)B(O)O
InChIKey: ORQJKKUSKPCKKZ-WBVHZDCISA-N
Target: Lon protease homolog, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P36776
Assay: Inhibition of LONP1 (unknown origin) using QXL520-YRGITCSGRQK(5-FAM)-NH2 peptide as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 384.25
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccco4)CC3)c(O)cc(O)c12
InChIKey: DMAWEGWCFGENSW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 448.48, ALogP 3.49, HBA 8, HBD 3, PSA 110.52, QED 0.43
Compound (SMILES): CNC(=O)c1[nH]c2nc(C)nc(Cl)c2c1C
InChIKey: WCYVLNRNCGIUCF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 238.68, ALogP 1.59, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1cccc(Br)c1)CC2
InChIKey: QYAUUWJPEUPHAT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 481.39, ALogP 4.65, HBA 4, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)O)c2F)c1=O
InChIKey: AZNBGVXDDKUFGX-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.44, ALogP 0.85, HBA 7, HBD 2, PSA 110.56, QED 0.7
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cccnc3)ncc2Cl)c1
InChIKey: GESFFVXKERNGNK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 365.75, ALogP 5.03, HBA 5, HBD 2, PSA 62.73, QED 0.68
Compound (SMILES): C[C@@H]1OC(=O)NN=C1c1ccc(OCCC(F)(F)F)c(C(F)(F)F)c1
InChIKey: JKGNEDMIYWJYDW-ZETCQYMHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human full length PDE3A expressed in Sf9 cells measured after 60 mins by [3H]-cAMP Scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 370.25, ALogP 3.87, HBA 4, HBD 1, PSA 59.92, QED 0.82
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.COC(=O)c1ccc(CO/N=c2/ccn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]2)cc1
InChIKey: GBVFDTMKGISHHN-HWPXOOKVSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by microplate reader method
Measurement: EC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 565.37, ALogP -1.05, HBA 12, HBD 6, PSA 239.43, QED 0.11
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(Cl)cc43)cc2)cc1
InChIKey: OKIFCMBNXMBIKB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 497.06, ALogP 5.31, HBA 4, HBD 1, PSA 66.48, QED 0.46
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccc(Br)cc3)c2CN1Cc1cccc(F)c1F
InChIKey: UNNQACPDIYWBDW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 461.31, ALogP 4.95, HBA 3, HBD 2, PSA 61.02, QED 0.58
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Nc1cncc(Br)c1
InChIKey: XKLLHPIIJSWDLU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 435.33, ALogP 5.04, HBA 3, HBD 3, PSA 69.81, QED 0.4
Compound (SMILES): COc1ccc(-c2cn3c(nc4ccccc43)c(N)n2)cc1
InChIKey: ZDYXYWPLHISWKE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human recombinant A2A receptor expressed in human HEK293 cell membrane preincubated for 5 mins and measured after 1.5 hrs by radioligand competition binding assay
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 290.33, ALogP 3.14, HBA 5, HBD 1, PSA 65.44, QED 0.62
Compound (SMILES): CN(C)C1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
InChIKey: CRZQSSHPSOLJFR-GJZUVCINSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha addition and monitered for 90 sec
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 433.64, ALogP 3.64, HBA 5, HBD 1, PSA 34.64, QED 0.78
Compound (SMILES): CCCCCCCCNC(=O)C[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(N)=O
InChIKey: SCADYRJYAZKYQR-FHWLQOOXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 catalytic subunit by fluorometric analysis
Measurement: IC50 = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 601.78, ALogP -1.88, HBA 8, HBD 10, PSA 250.49, QED 0.03
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: ZFJFDRSQWHNSSJ-NZKHRDNMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 871.78, ALogP 2.66, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): N#Cc1cc(CCc2ccc(C(F)(F)F)cc2Cl)cc(C(=O)O)c1
InChIKey: AAIIMOJUGMIGQY-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.73, ALogP 4.71, HBA 2, HBD 1, PSA 61.09, QED 0.87
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)CCCCc1ccccc1O
InChIKey: KJSJBXTXRKFSBV-PKNBQFBNSA-N
Target: Islet amyloid polypeptide (SINGLE PROTEIN), Homo sapiens
UniProt: P10997
Assay: Inhibition of islet amyloid polypeptide (unknown origin) aggregation after 24 hrs by thioflavin T based fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 312.36, ALogP 3.8, HBA 4, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nc2c1CCCC2
InChIKey: NJORLYCOJDABAV-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as template, oligo(dT)16 as primer and RNA/DNA as substrate measured after 40 mins by PICOGreen-dye based spectrofluorimetry analysis
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 422.49, ALogP 5.31, HBA 7, HBD 1, PSA 107.51, QED 0.55
Compound (SMILES): CNC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: RRKBEKHMUUCVQX-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 389.86, ALogP 2.96, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): O=C(O)c1cccc(OCc2ccc(Oc3ccccc3)cc2)c1
InChIKey: HMIFPJYGCVMBMA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.34, ALogP 4.76, HBA 3, HBD 1, PSA 55.76, QED 0.71
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CCc3ccccc3)nn2)[C@H](O)[C@@H]1O
InChIKey: OGPNUIVQHZNEJO-MENZVKOBSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-radiolabelled leucine transfer to tRNA leucine preincubated for 10 mins followed by addition of ATP and measured after 4 mins by Scintillation counting method
Measurement: Ki = 108.35 nM (pChEMBL 6.960000038146973)
Descriptors: MW 553.68, ALogP 0.33, HBA 11, HBD 4, PSA 178.89, QED 0.25
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1ccc(F)c(F)c1
InChIKey: ZIGMRNQFOINBLX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 382.41, ALogP 4.19, HBA 3, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c(O)cc(O)c12
InChIKey: FZTVSJNVRUKYST-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 526.51, ALogP 4.91, HBA 7, HBD 3, PSA 97.38, QED 0.34
Compound (SMILES): Cc1ccc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: GUFULIKRPKOEFW-OYKKKHCWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8662.2 nM (pChEMBL 5.059999942779541)
Descriptors: MW 465.56, ALogP 3.32, HBA 7, HBD 2, PSA 119.44, QED 0.34
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(C4=CCNCC4)c(=O)n3c2)c1
InChIKey: YQWZGETWKZPEKZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 463.58, ALogP 3.22, HBA 8, HBD 2, PSA 80.13, QED 0.5