lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CC/C=C/c1cccnc1
InChIKey: ZZHZSKGOOLOJFA-ZZXKWVIFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]nicotine from cholecystokinin receptor type B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 176.26, ALogP 2.05, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)C[C@H]2C
InChIKey: SBRJLPKKZHHGCO-CQSZACIVSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of BRD1 (unknown origin) measured after 70 mins by TR-FRET assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 416.92, ALogP 5.13, HBA 6, HBD 1, PSA 72.86, QED 0.49
Compound (SMILES): CN(C)CC/C=C/c1cccnc1
InChIKey: ZZHZSKGOOLOJFA-ZZXKWVIFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]nicotine from cholecystokinin receptor type A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 176.26, ALogP 2.05, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): O=C(CCl)Nc1cccc(C(=O)N2CC[C@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIKey: XDXFTIIWLIQPOA-KRWDZBQOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 499.96, ALogP 4.08, HBA 6, HBD 2, PSA 108.28, QED 0.35
Compound (SMILES): Cc1cc2nc(CN)c(NCc3ccccc3)n2cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C.Cl
InChIKey: HDWCCHXNIIVCCW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Antagonist activity at PD1/PD-L1 (unknown origin) assessed as disruption of PD-1/PD-L1 complex by measuring PD-L1 dimerization measured after 2 hrs by HTRF assay
Measurement: IC50 = 1834 nM (pChEMBL 5.739999771118164)
Descriptors: MW 520.63, ALogP 6.04, HBA 7, HBD 2, PSA 83.04, QED 0.26
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)nn1
InChIKey: ZSZQVQMTHDDMRZ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 213.24, ALogP 1.84, HBA 4, HBD 1, PSA 59.39, QED 0.71
Compound (SMILES): CN(C)CC/C=C/c1cccnc1
InChIKey: ZZHZSKGOOLOJFA-ZZXKWVIFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Agonist activity at alpha4beta2 nAChR in rat thalamic synaptosomes assessed as increase in 86Rb efflux
Measurement: EC50 = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 176.26, ALogP 2.05, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): O=c1[nH]cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c(=O)[nH]1
InChIKey: MTLJCKRPLWHNCD-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 471.44, ALogP 2.85, HBA 6, HBD 5, PSA 131.35, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: XNWQJSPBCYZFAU-NSHDSACASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 439.46, ALogP 3.21, HBA 6, HBD 3, PSA 99.77, QED 0.58
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC)C(=O)c1c[nH]c(C(=O)N2CCCC2)c1
InChIKey: VBILBCHRQRVZMG-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.46, ALogP 1.65, HBA 4, HBD 2, PSA 94.74, QED 0.74
Compound (SMILES): CCC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc(F)cc4OC)n3)cc2oc1=O
InChIKey: FDDRHWAVGSBKFR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 504.52, ALogP 4.57, HBA 9, HBD 1, PSA 106.79, QED 0.29
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)c(Cl)cnc2[nH]1
InChIKey: UMQZXIBYYVVVPH-IBGZPJMESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 463.93, ALogP 2.76, HBA 6, HBD 2, PSA 108.28, QED 0.43
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CCCC2)c1
InChIKey: FCBBWFAJOJDUFL-IBVKSMDESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 475.63, ALogP 5.14, HBA 4, HBD 2, PSA 82.53, QED 0.55
Compound (SMILES): CC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)C1
InChIKey: MJLQPTUXPJMBNG-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.52, ALogP 3.85, HBA 6, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): COCCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2ccccc21
InChIKey: QMZHENYYIFYXKE-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.45, ALogP 3.93, HBA 6, HBD 2, PSA 64, QED 0.63
Compound (SMILES): CCN1CCN(c2c(C(C)=O)c(=O)oc3cc(Nc4ncc(F)c(-c5ccc(F)cc5OC)n4)ccc23)CC1
InChIKey: FENPXPBUKNHHHM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 535.55, ALogP 4.62, HBA 9, HBD 1, PSA 100.8, QED 0.27
Compound (SMILES): CN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)C1
InChIKey: IVBPBUTZXUYNRK-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.49, ALogP 3.55, HBA 6, HBD 2, PSA 90.98, QED 0.63
Compound (SMILES): c1cnn2ncc(-c3ccnc4[nH]c(C5CCNC5)cc34)c2c1
InChIKey: QFPDYVCUELOMKG-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 304.36, ALogP 2.35, HBA 5, HBD 2, PSA 70.9, QED 0.6
Compound (SMILES): Cc1ncc(-c2c(N)nn3ccc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)nc23)o1
InChIKey: CPFYQQLJCOBCAL-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 428.5, ALogP 4, HBA 7, HBD 1, PSA 102.55, QED 0.53
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(NC3CCC3)C(=O)N4)ncnc21
InChIKey: WWASZRLKXAUNIT-VWLOTQADSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 454.54, ALogP 3.59, HBA 8, HBD 2, PSA 110.51, QED 0.47
Compound (SMILES): C=CC(=O)NCc1ccc(C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)cc1
InChIKey: CEQCQJCJVFCCHG-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.49, ALogP 3, HBA 6, HBD 3, PSA 117.07, QED 0.33
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(Cl)ccc4n3)C2)cc1
InChIKey: ZHOYYYIBRLNRRU-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 423.9, ALogP 3.96, HBA 5, HBD 2, PSA 87.22, QED 0.65
Compound (SMILES): N#Cc1cccc(COc2cc(C(=O)N3CCc4c(-c5ccccc5)cccc43)ccc2CN[C@H](CO)C(=O)O)c1
InChIKey: WBFXVACNPXAFRK-GDLZYMKVSA-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) by HTRF assay
Measurement: IC50 = 3281 nM (pChEMBL 5.480000019073486)
Descriptors: MW 547.61, ALogP 4.54, HBA 6, HBD 3, PSA 122.89, QED 0.27
Compound (SMILES): CNC(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1
InChIKey: KNKBXFUDTNASDX-JTQLQIEISA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 419.41, ALogP 2.56, HBA 6, HBD 4, PSA 107.62, QED 0.52
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCC3(CCCCC3)NC2)nc1-c1c[nH]c2ccccc12
InChIKey: CYFIMAMUCGZHIA-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.49, ALogP 5.51, HBA 4, HBD 3, PSA 65.63, QED 0.51
Compound (SMILES): C=C(C)C(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: BMFJNINKASGUDG-NRFANRHFSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.51, ALogP 2.5, HBA 6, HBD 2, PSA 108.28, QED 0.45
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCC5(CCNC5)C4)cn3)nc2n2cc(C(C)C)nc12
InChIKey: RLSTVRSFIFFZGV-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.61, ALogP 4.24, HBA 9, HBD 2, PSA 100.34, QED 0.41
Compound (SMILES): O=C(O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: BIJOFIPILXKNKU-NSHDSACASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 405.38, ALogP 3.51, HBA 5, HBD 4, PSA 102.93, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(Cl)cc4n3)C2)cc1
InChIKey: YEUXYLMZOGKIDT-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.92, ALogP 4.12, HBA 5, HBD 2, PSA 87.22, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2nc(-c3cccc4[nH]nnc34)nc(N3CCOCC3)n2)cc1
InChIKey: AYZHRBGCNNTSSU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP HiLyte 647 tracer bound ADP2 antibody-Tb conjugate based HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.47, ALogP 2.14, HBA 9, HBD 1, PSA 122.25, QED 0.49
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(Cl)cc4n3)C2)cc1
InChIKey: HWTFMLLJQLAKMY-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.89, ALogP 3.73, HBA 5, HBD 2, PSA 87.22, QED 0.61
Compound (SMILES): COc1cc(OC)cc(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1
InChIKey: RNOIZUVTSAJGLH-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of STIM1/Orai1 (unknown origin) expressed in HEK293 cells assessed as reduction in tBHQ-induced calcium response
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.42, ALogP 4.32, HBA 6, HBD 1, PSA 86.47, QED 0.52
Compound (SMILES): COCCC(=O)Nc1ccccc1C(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: VOCGFRMTJPASBW-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 509.57, ALogP 3.88, HBA 7, HBD 2, PSA 117.51, QED 0.34
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1C(C)(O)CC2c1ccc(F)cc1
InChIKey: VZFDGCDPRGKJRJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 475.53, ALogP 4.04, HBA 9, HBD 3, PSA 110.01, QED 0.38
Compound (SMILES): N#Cc1cn(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cn1
InChIKey: BSOWCBLZANLKRO-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 452.44, ALogP 3.86, HBA 7, HBD 3, PSA 107.24, QED 0.43
Compound (SMILES): Fc1cncc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c1
InChIKey: PDCIXCSHUGGJPD-INIZCTEOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.45, ALogP 5.01, HBA 5, HBD 3, PSA 78.52, QED 0.38
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2nc(C#N)ccc12
InChIKey: RNEYCMVMZFAUCY-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 348.41, ALogP 2.01, HBA 7, HBD 3, PSA 115.2, QED 0.66
Compound (SMILES): CC1(C)OCC(COc2cnn3ncc(-c4ccnc5[nH]ccc45)c3c2)O1
InChIKey: UHNVQQQSPQBPSF-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.39, ALogP 2.8, HBA 7, HBD 1, PSA 86.56, QED 0.6
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3cccc(C#Cc4cccc5[nH]nc(N)c45)c3)cc(C(F)(F)F)c2)CC1
InChIKey: QEWJRTUCCOIWLO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type BCR-ABL (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 532.57, ALogP 4.56, HBA 5, HBD 3, PSA 90.28, QED 0.34
Compound (SMILES): C=CC(=O)N1CCC(C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1
InChIKey: YXOUVVXABJCBBF-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.48, ALogP 2.31, HBA 6, HBD 2, PSA 108.28, QED 0.47
Compound (SMILES): c1cnn2ncc(-c3ccnc4[nH]c([C@@H]5CCNC5)cc34)c2c1
InChIKey: QFPDYVCUELOMKG-LLVKDONJSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 304.36, ALogP 2.35, HBA 5, HBD 2, PSA 70.9, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC[C@@H]1C(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1
InChIKey: LJPFQRZFSXXCHM-HSZRJFAPSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 469.55, ALogP 3.16, HBA 6, HBD 1, PSA 99.49, QED 0.46
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCC(N(C)C)C4)cn3)nc2n2cc(C(C)C)nc12
InChIKey: JVMPHSVTHWBZJL-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 472.6, ALogP 4.19, HBA 9, HBD 1, PSA 91.55, QED 0.42
Compound (SMILES): Cc1nnc(C23CC(Nc4nc(Oc5cccc(Cl)c5)n(C(C)C)n4)(C2)C3)o1
InChIKey: MXHDDQMKDNLNRY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 400.87, ALogP 4.28, HBA 8, HBD 1, PSA 90.89, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)cc1
InChIKey: KIGTWRVCUHXYDH-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 477.53, ALogP 4.03, HBA 6, HBD 2, PSA 108.28, QED 0.37
Compound (SMILES): Cc1n[nH]cc1-c1ccc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2c1
InChIKey: BPYMZTBMBKFQPY-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 441.46, ALogP 4.51, HBA 5, HBD 4, PSA 94.31, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)C(F)F
InChIKey: JMDJVTKHPSFJBK-JTQLQIEISA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 475.44, ALogP 3.8, HBA 6, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1-n1cc(-c2cnc3cccnn23)cn1
InChIKey: VITWTRRNFRBXSR-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR (unknown origin)/recombinant human N-terminal His-tagged ABL1 (27 to end residues) expressed in baculovirus infected Sf9 cells using ABLtide as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr in presence of ATP by kinase-Glo luminescence assay
Measurement: IC50 = 108.6 nM (pChEMBL 6.960000038146973)
Descriptors: MW 493.57, ALogP 3.97, HBA 8, HBD 1, PSA 89.58, QED 0.39
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)cc1
InChIKey: XRPROGLAYMHNAO-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 437.46, ALogP 3.33, HBA 6, HBD 3, PSA 117.07, QED 0.35
Compound (SMILES): C#CC(=O)Nc1ccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)cc1
InChIKey: SGNAPDRETJEGRA-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 475.51, ALogP 3.47, HBA 6, HBD 2, PSA 108.28, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cc1
InChIKey: WOSCFDBVQAKFEG-INIZCTEOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.55, ALogP 4.12, HBA 6, HBD 4, PSA 125.79, QED 0.32
Compound (SMILES): Cc1cc2c(Nc3ccccc3S(=O)(=O)C(C)C)nc(Nc3cc(C)c(C4CCNCC4)cc3OC(C)C)nc2[nH]1
InChIKey: YIKLJNVLVVFHAW-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NMP-ALK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 576.77, ALogP 6.5, HBA 8, HBD 4, PSA 121.03, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(N)=O
InChIKey: WMIDQUGCBKLXMT-RMOQECOJSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Activation of human GABAB1/GABAB2 expressed in HEK293 cells co-transfected with rat CaV2.2 channel assessed as reduction in CaV2.2-mediated peak-current amplitude in response to the depolarizing pulse by whole cell patch clamp assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1894.23
Compound (SMILES): COCCOc1cnn2ncc(-c3ccnc4[nH]ccc34)c2c1
InChIKey: XIQDZYPJMAGASL-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.33, ALogP 2.3, HBA 6, HBD 1, PSA 77.33, QED 0.57
Compound (SMILES): CCC(=O)N[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(S(C)(=O)=O)cccc34)n2)C1
InChIKey: OFVNWSJOGCICRX-OLZOCXBDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.54, ALogP 2.72, HBA 7, HBD 4, PSA 128.87, QED 0.4
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccnc3ccccc13)CC2
InChIKey: YUMUHHBDKBFFAI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 392.89, ALogP 4.06, HBA 4, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(F)ccc4n3)C2)cc1
InChIKey: QVWJCPCDKVFGTB-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.43, ALogP 3.22, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2C[C@H](Nc3ncc4ccccc4n3)[C@@H](F)C2)cc1
InChIKey: GQFCNTKPAFRBKK-HKUYNNGSSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.43, ALogP 3.03, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): O=C(c1cccc(CNCCO)c1)N1CCc2c(-c3ccccc3)cccc21
InChIKey: WAJAMGACJSOSTD-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) by HTRF assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 372.47, ALogP 3.64, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): C[C@@H](Cl)C(=O)N1CCC[C@@H]1C(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: MFOJDWXAHANYHN-XIESDHNKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.98, ALogP 3.21, HBA 6, HBD 1, PSA 99.49, QED 0.44
Compound (SMILES): COc1ccc(-c2cncc(Cl)c2N2CCC3(CCNC3=O)CC2)c2ccccc12
InChIKey: MTZSGYFLSTWNDM-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 421.93, ALogP 4.67, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: TWMKLBGOEVXSBH-UYAOXDASSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.99, ALogP 6.2, HBA 5, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNC(=O)CCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: LCRABQSOXRDSSX-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 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 1050.57
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccc(F)cc1
InChIKey: HJFHBVCVDRZKOR-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 391.39, ALogP 3.72, HBA 7, HBD 2, PSA 105.44, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIKey: UDPMDXUGCPQCIS-VAVYLYDRSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1.071 nM (pChEMBL 8.970000267028809)
Descriptors: MW 518.64, ALogP 5.33, HBA 5, HBD 1, PSA 92.78, QED 0.51
Compound (SMILES): CCC1(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CCCNC1
InChIKey: ICAYWDBIWWQYCA-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.87, ALogP 4.22, HBA 4, HBD 3, PSA 65.63, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccncc4n3)C2)cc1
InChIKey: JVPPVCXAHQZJPI-QGZVFWFLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 388.43, ALogP 2.48, HBA 6, HBD 2, PSA 100.11, QED 0.65
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(NC(=O)c4cc(N5CCOCC5)cc(C(F)(F)F)c4)c3)c12
InChIKey: XTAVRPBOWLIGCW-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type BCR-ABL (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 505.5, ALogP 4.65, HBA 5, HBD 3, PSA 96.27, QED 0.35
Compound (SMILES): CC(=O)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: VBXUAFKZCVKOQN-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.41, ALogP 2.99, HBA 5, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C3CCCCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: UIDMHMNKHAKPDY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 489.65, ALogP 6.03, HBA 9, HBD 1, PSA 82.68, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1Cc1ccccc1
InChIKey: ALHTUCIRTROSED-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.6, ALogP 4.28, HBA 8, HBD 3, PSA 100, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: IRVUMLCDBXZCGN-NDMGGOCISA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 3 hrs by HTRF assay
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1239.49
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC[C@@H](C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)C1
InChIKey: CWHZJISLECRIEV-NFBZFQPVSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 526.65, ALogP 2.94, HBA 7, HBD 1, PSA 102.73, QED 0.39
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(C3CCCC3)nc12
InChIKey: HWCSIGMWDASGSX-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 469.59, ALogP 4.6, HBA 8, HBD 2, PSA 87.45, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(F)ccc4n3)C2)cc1C
InChIKey: KXKAWIWAQIOGGO-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 419.46, ALogP 3.53, HBA 5, HBD 2, PSA 87.22, QED 0.62
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCCC23CNC3)[C@@H](O)[C@H]1O
InChIKey: LWDSCWNNOJAKCH-SDBHATRESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 361.41, ALogP -1.53, HBA 10, HBD 4, PSA 134.58, QED 0.51
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cn(S(=O)(=O)c3ccccc3)c3ccccc13)CC2
InChIKey: MQNHYIJMIVRXTK-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 521.04, ALogP 4.7, HBA 6, HBD 1, PSA 84.3, QED 0.42
Compound (SMILES): Fc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c12
InChIKey: IVVMEAPLRJRWHE-JTQLQIEISA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.81, ALogP 3.58, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): CC(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c12
InChIKey: RPWBQONKJLUMGK-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 369.86, ALogP 3.64, HBA 5, HBD 3, PSA 82.7, QED 0.61
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C3CCOC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: BEQGSOVGFACSGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 477.59, ALogP 4.49, HBA 10, HBD 1, PSA 91.91, QED 0.44
Compound (SMILES): CCc1cnc(N[C@@H]2CCCNC2)nc1-c1n[nH]c2ncccc12
InChIKey: RMQZFHNZKHTFFQ-GFCCVEGCSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 323.4, ALogP 2.14, HBA 6, HBD 3, PSA 91.41, QED 0.68
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NO)cc2Cl)cccc1-c1ccccc1
InChIKey: XVTPEVUKYGFPAR-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) measured after 2 hrs by HTRF assay
Measurement: IC50 = 98.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 596.13, ALogP 7.21, HBA 6, HBD 2, PSA 94.82, QED 0.15
Compound (SMILES): Ic1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: BRLYHLKTEZGXJD-NSHDSACASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 419.27, ALogP 3.39, HBA 4, HBD 3, PSA 65.63, QED 0.57
Compound (SMILES): Fc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)n[nH]c12
InChIKey: LOVXTLJVBKIDNT-VIFPVBQESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.8, ALogP 2.98, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): COCCN1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: WNTWPMDPWXFJJJ-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.9, ALogP 3.8, HBA 5, HBD 2, PSA 66.07, QED 0.68
Compound (SMILES): FC(F)(F)c1cnc(NC2C3CCC2NC3)nc1-c1c[nH]c2ccccc12
InChIKey: TXZFORDUGWJTSQ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.38, ALogP 3.81, HBA 4, HBD 3, PSA 65.63, QED 0.65
Compound (SMILES): COc1cccc(-c2ccnc(Nc3ccc4c(N5CCOCC5)c(C(C)=O)c(=O)oc4c3)n2)c1
InChIKey: KBVZMRABFVBGQW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 472.5, ALogP 4.04, HBA 9, HBD 1, PSA 106.79, QED 0.33
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(NC(=O)CN)cc3s2)c(Cl)c1Cl.Cl
InChIKey: RDHQLNTUCIROHN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 398.28, ALogP 3.39, HBA 5, HBD 4, PSA 112.9, QED 0.54
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(-c3ccccc3)nc12
InChIKey: DXMKHNHIGFRRCN-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 477.57, ALogP 4.61, HBA 8, HBD 2, PSA 87.45, QED 0.36
Compound (SMILES): C[C@]1(O)CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: OJCCNWLOIVOTIV-WNSKOXEYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 488.51, ALogP 3.4, HBA 6, HBD 4, PSA 106.17, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCC3(CCNC3)CC2)[C@@H](O)[C@H]1O
InChIKey: OELHQJBNEWAHAK-LSCFUAHRSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP -0.9, HBA 10, HBD 4, PSA 134.58, QED 0.53
Compound (SMILES): OCC(O)COc1cnn2ncc(-c3ccnc4[nH]ccc34)c2c1
InChIKey: DOTQQXIKDOWYKJ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.33, ALogP 1, HBA 7, HBD 3, PSA 108.56, QED 0.51
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CNC[C@@H](c3nnc4ccccn34)C2)nc1-c1c[nH]c2ccccc12
InChIKey: IJQBKJGUIDXXLI-LSDHHAIUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.48, ALogP 4.24, HBA 7, HBD 3, PSA 95.82, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cc1
InChIKey: CGWPUJBNBZHNQO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.61, ALogP 2.16, HBA 10, HBD 3, PSA 151.57, QED 0.2
Compound (SMILES): CN(C)CC/C=C/c1cccnc1
InChIKey: ZZHZSKGOOLOJFA-ZZXKWVIFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhbition of [3H] nicotine binding to rat brain alpha4beta2 nAChR
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 176.26, ALogP 2.05, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): O=c1[nH]cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c(=O)[nH]1
InChIKey: MTLJCKRPLWHNCD-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 471.44, ALogP 2.85, HBA 6, HBD 5, PSA 131.35, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: XNWQJSPBCYZFAU-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.46, ALogP 3.21, HBA 6, HBD 3, PSA 99.77, QED 0.58
Compound (SMILES): CCC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc(F)cc4OC)n3)cc2oc1=O
InChIKey: FDDRHWAVGSBKFR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 1087 nM (pChEMBL 5.960000038146973)
Descriptors: MW 504.52, ALogP 4.57, HBA 9, HBD 1, PSA 106.79, QED 0.29