lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3cccc(Cl)c3)cc21
InChIKey: VGTGGHWSTHBVTR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 313.79, ALogP 3.44, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C2CCOCC2)n1
InChIKey: MOQBNJBKOJUUJU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 2037 nM (pChEMBL 5.690000057220459)
Descriptors: MW 367.41, ALogP 1.84, HBA 8, HBD 1, PSA 99.75, QED 0.74
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)nc1)c1ccc(Cl)cc1
InChIKey: VWIHZZGCZDFACI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta3 (27 to 718 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.94, ALogP 4.74, HBA 6, HBD 3, PSA 96.37, QED 0.43
Compound (SMILES): Cc1nc(-c2cc(NC(=O)CC(=O)O)ccc2NC(=O)c2cc(Br)c(Br)[nH]2)no1
InChIKey: VQYUKJQPDIGREC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 527.13, ALogP 3.56, HBA 6, HBD 4, PSA 150.21, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: GENZJZXBAMALHC-PCBJKIODSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 3676.19
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccc4c3)cc2N1
InChIKey: GSEDSENUFUAPAP-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 276.3, ALogP 3.23, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)c1cccc(F)c1
InChIKey: VZOGCCZCPQTNOO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.5, ALogP 4.83, HBA 5, HBD 3, PSA 83.48, QED 0.45
Compound (SMILES): Cc1cc(NC(=O)Cn2nncc2-c2ccccc2)n(C2CCCCC2)n1
InChIKey: OMLKEGKBIMPMII-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 1027 nM (pChEMBL 5.989999771118164)
Descriptors: MW 364.45, ALogP 3.59, HBA 6, HBD 1, PSA 77.63, QED 0.75
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC1=O
InChIKey: OTMNQJMIBVCPAD-NGUNKWLVSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 962.12, ALogP -3.62, HBA 12, HBD 12, PSA 372.62, QED 0.06
Compound (SMILES): O=C1COc2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1C1CC1
InChIKey: WNISWSYIXCWXPS-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.48, ALogP 4.18, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CCc1ccc(SCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: HYGFVHOHMCNSIF-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3/NCOR1 assessed as decrease in deacetylation of FLUOR DE LYS SIRT1 substrate preincubated for 10 mins followed by substrate addition and and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 362.5, ALogP 5.38, HBA 3, HBD 2, PSA 55.12, QED 0.46
Compound (SMILES): Fc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCN(CC4CC4)CC3)cc2n1
InChIKey: YDNOHCOYQVZOMC-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of human full length recombinant N-terminal His-tagged PI3Kbeta/p85alpha expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 506.65, ALogP 4.34, HBA 7, HBD 1, PSA 60.52, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: OSLQJEOTXSNYSW-VLSRZGDXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 3422.84
Compound (SMILES): Cc1ccc(CNC(=O)CN(CCCCCC(=O)Nc2ccccc2N)C(=O)c2cc(C)cc(C)c2)cc1
InChIKey: TUQZMESLDYEUSM-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-acetyl)-AMC as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 514.67, ALogP 5.15, HBA 4, HBD 3, PSA 104.53, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: XYWRQGXTNVPXDN-FLAUDIHOSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 3675.25
Compound (SMILES): CN(C)c1ccc(C(=O)N(CCCCCC(=O)Nc2cc(F)ccc2N)CC(=O)NCc2ccccc2)cc1
InChIKey: ATAYIUXFFSKHFW-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-acetyl)-AMC as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 533.65, ALogP 4.43, HBA 5, HBD 3, PSA 107.77, QED 0.22
Compound (SMILES): Cc1nc(-c2cc(NC(=O)CC(=O)O)ccc2NC(=O)c2cc(Br)c(Br)[nH]2)no1
InChIKey: VQYUKJQPDIGREC-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 527.13, ALogP 3.56, HBA 6, HBD 4, PSA 150.21, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: FMHDZURAMCTRBZ-PJZWLQGCSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 4256.82
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: QELHXZVXMWGTPU-KUVZEKDXSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 3654.14
Compound (SMILES): Fc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCN(CC4CC4)CC3)cc2n1
InChIKey: YDNOHCOYQVZOMC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal His-tagged PI3Kalpha/p85alpha expressed in Spodoptera frugiperda using phosphatidylinositol as substrate
Measurement: IC50 = 2299 nM (pChEMBL 5.639999866485596)
Descriptors: MW 506.65, ALogP 4.34, HBA 7, HBD 1, PSA 60.52, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: OSLQJEOTXSNYSW-VLSRZGDXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 3422.84
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: GENZJZXBAMALHC-PCBJKIODSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 3676.19
Compound (SMILES): CN(C)c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ccn1
InChIKey: AKBNGGYXMZTHEB-UHFFFAOYSA-N
Target: IKK epsilon/TBK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentiviral vector expressing human IRF3 assessed as decrease in poly(I:C)-stimulated IRF3 phosphorylation at S385/386 residues preincubated for 1 hr followed by poly(I:C) addition and measured after 1 hr
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 538.58, ALogP 4.43, HBA 7, HBD 2, PSA 93.28, QED 0.36
Compound (SMILES): C/C(C#N)=C\c1ccc(C)cc1Cl
InChIKey: JAURGPIILHRUCZ-WEVVVXLNSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABA-A alpha1beta3gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as increase in GABA-induced chloride current after 15 mins at -70 mV holding potential by two-microelectrode voltage clamp method
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 191.66, ALogP 3.58, HBA 1, HBD 0, PSA 23.79, QED 0.62
Compound (SMILES): O=C(c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1)N1CCCCC1
InChIKey: CQDXHMWJWCDKSB-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 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 474.61, ALogP 3.72, HBA 8, HBD 2, PSA 91.21, QED 0.58
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cc3ccccc3o1)CC2
InChIKey: ILMHDRGZABQLEW-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 381.86, ALogP 4.25, HBA 4, HBD 1, PSA 58.37, QED 0.72
Compound (SMILES): Cc1c(C#N)c2nc(C(C)C)cn2c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: DJZJBAJKDQXEMV-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 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 426.53, ALogP 3.73, HBA 8, HBD 2, PSA 94.17, QED 0.51
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CC(F)(F)F)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: HJZVCQVBPMDUMS-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 475.5, ALogP 4.7, HBA 9, HBD 1, PSA 82.68, QED 0.44
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)C2Br
InChIKey: NNSABVCGYBNBQX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 320.19, ALogP 3.23, HBA 4, HBD 0, PSA 47.78, QED 0.76
Compound (SMILES): c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C3CC3)c[nH]c2c1
InChIKey: RFJJKEJHAHCZPA-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 333.44, ALogP 3.67, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): O=C(CCl)NCC(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: DFFCOBJKWSIZNO-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 437.89, ALogP 1.94, HBA 6, HBD 2, PSA 108.28, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(=O)n(C(C)C)c4n3)C2)cc1
InChIKey: BYNXYHOKVMMMKC-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 <= 100 nM (pChEMBL 7)
Descriptors: MW 446.51, ALogP 2.82, HBA 7, HBD 2, PSA 109.22, QED 0.56
Compound (SMILES): CC(C)(O)Cn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cn1
InChIKey: IZDUIVZZOXJQKT-KRWDZBQOSA-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 499.54, ALogP 4.44, HBA 7, HBD 4, PSA 103.68, QED 0.31
Compound (SMILES): O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIKey: IOKMWEQZOAUPMW-DEOSSOPVSA-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 515.6, ALogP 2.78, HBA 7, HBD 2, PSA 125.35, QED 0.34
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1C[C@H](O)C(F)(F)C1
InChIKey: GHAFKKQQSFQCDP-UGSOOPFHSA-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 510.47, ALogP 3.26, HBA 6, HBD 4, PSA 106.17, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cn[nH]c3CCCCO)c(Cl)cn2)C1
InChIKey: FZFPAKGNEMHQAH-LSDHHAIUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 433.94, ALogP 3.07, HBA 5, HBD 4, PSA 120, QED 0.48
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1cn(-c2ccccc2)c2ccccc12
InChIKey: IXDAWHJFDAMKNI-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.92, ALogP 4.9, HBA 5, HBD 2, PSA 54.77, QED 0.51
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(C(N)=O)cc4n3)C2)cc1
InChIKey: OBHIERMOPIJJOL-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 = 100 nM (pChEMBL 7)
Descriptors: MW 444.5, ALogP 2.57, HBA 6, HBD 3, PSA 130.31, QED 0.5
Compound (SMILES): C[C@@H]1CCNC[C@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3ccccc23)n1
InChIKey: YGVSSBPHNLLAHU-BDJLRTHQSA-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 375.4, ALogP 4.05, HBA 4, HBD 3, PSA 65.63, QED 0.65
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccccc4[N+](=O)[O-])n3)cc2oc1=O
InChIKey: RVGBAWZNWQFUGI-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 = 2335 nM (pChEMBL 5.630000114440918)
Descriptors: MW 487.47, ALogP 3.94, HBA 10, HBD 1, PSA 140.7, QED 0.18
Compound (SMILES): Nc1ccc(CNC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: PBDSUCKUKNOMFW-FVGYRXGTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to alpha2bbeta3 isolated from human HEL cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 263.25, ALogP 0.16, HBA 4, HBD 3, PSA 112.73, QED 0.53
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn(C)c3)ccnc2[nH]1
InChIKey: MYVBEOAIEAODMH-SFHVURJKSA-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 392.46, ALogP 1.8, HBA 5, HBD 2, PSA 95.91, QED 0.63
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(Br)cccc12
InChIKey: RVWHBLSSCKUHRD-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 440.27, ALogP 4.57, HBA 4, HBD 3, PSA 65.63, QED 0.56
Compound (SMILES): O[C@@H]1CCNC[C@H]1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: FMEOFRARSQOEBI-HUUCEWRRSA-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 343.82, ALogP 2.41, HBA 5, HBD 4, PSA 85.86, QED 0.59
Compound (SMILES): Clc1cnc(N[C@H]2CN3CCC2CC3)nc1-c1c[nH]c2ccccc12
InChIKey: PMUBYPSZTKVHAW-KRWDZBQOSA-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 353.86, ALogP 3.78, HBA 4, HBD 2, PSA 56.84, QED 0.75
Compound (SMILES): C#CC(=O)N1CCC(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)CC1
InChIKey: GUKIFWZBGXVGTH-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 467.53, ALogP 2.46, HBA 6, HBD 1, PSA 99.49, QED 0.47
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c2c1
InChIKey: WFSQFDUHZLJFOA-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 352.83, ALogP 3.31, HBA 5, HBD 3, PSA 89.42, QED 0.67
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CN2C[C@H](O)C[C@@H]2C(=O)O)cc1
InChIKey: AUZZVMNHOHTFSO-CLQRSTEHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.62, ALogP 4.49, HBA 8, HBD 2, PSA 106.92, QED 0.32
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCC3(CCNCC3)C2)[C@@H](O)[C@H]1O
InChIKey: YWFSUVOUEYQNOY-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 389.46, ALogP -0.9, HBA 10, HBD 4, PSA 134.58, QED 0.53
Compound (SMILES): FC(F)(F)c1cnc(N[C@@H]2CNCc3ccccc32)nc1-c1c[nH]c2ccccc12
InChIKey: GDSOTOQYORDGEU-LJQANCHMSA-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 409.42, ALogP 4.9, HBA 4, HBD 3, PSA 65.63, QED 0.45
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CN2CCCCC2C(=O)O)cc1
InChIKey: DNMFPIOJKDEAOY-JYRVWZFOSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.65, ALogP 5.91, HBA 7, HBD 1, PSA 86.69, QED 0.28
Compound (SMILES): CNC(=O)CN(Cc1ccc(OC)cc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)n1
InChIKey: AHHCKRNAMPGQBA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.46, ALogP 1.64, HBA 6, HBD 2, PSA 116.86, QED 0.58
Compound (SMILES): CCOC(=O)/C(C#N)=C1\C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: QMLDNXIUSYDMLT-SQFISAMPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 DNA as substrate incubated for 45 mins by agarose gel electrophoresis method
Measurement: IC50 = 27030 nM (pChEMBL 4.570000171661377)
Descriptors: MW 391.41, ALogP 0.5, HBA 7, HBD 1, PSA 125.8, QED 0.45
Compound (SMILES): CP(C)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: ZYKQSVFRGAYPFG-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 437.41, ALogP 4.06, HBA 5, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccs1
InChIKey: XKLDZRHFLSCFBG-QAPCUYQASA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.54, ALogP 3.54, HBA 5, HBD 2, PSA 82.53, QED 0.73
Compound (SMILES): Oc1ncccc1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: RYCWVDJHDBTEEA-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 454.46, ALogP 4.58, HBA 6, HBD 4, PSA 98.75, QED 0.36
Compound (SMILES): COC(=O)CC(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)[nH]c2c1
InChIKey: ZSUPTLWWCSHPTM-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 499.12, ALogP 3.17, HBA 5, HBD 4, PSA 128.97, QED 0.32
Compound (SMILES): C=CC(=O)N1CCC[C@@H]1C(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: PNSNIUNNSOVHCB-VXNXSFHZSA-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 455.52, ALogP 2.77, HBA 6, HBD 1, PSA 99.49, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(C(=O)N(C)C)cc4n3)C2)cc1
InChIKey: HQFIWJKVWLGQPU-OAQYLSRUSA-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 472.55, ALogP 3.17, HBA 6, HBD 2, PSA 107.53, QED 0.53
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: PTCMVGOQRMWOTP-MVBWARRXSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin in human SW480 cells assessed as inhibition of cell adhesion to fibronectin incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 821.96, ALogP 1.31, HBA 9, HBD 9, PSA 282.08, QED 0.06
Compound (SMILES): CSc1ccc(CSc2ncnc3[nH]cnc23)cc1
InChIKey: CKQGHSFGJJURHZ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 288.4, ALogP 3.37, HBA 5, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): c1cc(-c2ccc3cn[nH]c3c2)c2cc[nH]c2n1
InChIKey: PAPOIMUQKDYWOG-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 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCN(C)CC4)c(C(C)=O)c(=O)oc3c2)n1
InChIKey: XZKBHFRAGXAXSC-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 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 503.53, ALogP 4.1, HBA 9, HBD 1, PSA 100.8, QED 0.31
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(C(C)C)nc12
InChIKey: DEVYXOKAXWLJRC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 443.56, ALogP 4.07, HBA 8, HBD 2, PSA 87.45, QED 0.45
Compound (SMILES): C=CC(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21
InChIKey: ORZWXCBRFNEYDM-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 429.48, ALogP 2.87, HBA 6, HBD 1, PSA 87.66, QED 0.64
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CNCc3ccccc32)nc1-c1c[nH]c2ccccc12
InChIKey: GDSOTOQYORDGEU-IBGZPJMESA-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 409.42, ALogP 4.9, HBA 4, HBD 3, PSA 65.63, QED 0.45
Compound (SMILES): CC(=O)Nc1cc2nc(-c3cc4c(c(NS(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2n1
InChIKey: KPJWMPQORGHVGK-LBPRGKRZSA-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 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 468.54, ALogP 2.48, HBA 7, HBD 2, PSA 125.77, QED 0.57
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(=O)n(C(C)C)c4n3)C2)cc1
InChIKey: LCOFGIFLLYDPNW-HXUWFJFHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 3.44, HBA 7, HBD 2, PSA 109.22, QED 0.58
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cn(S(=O)(=O)c3ccccc3)c3ncccc13)CC2
InChIKey: ZWHRENLELMDVAL-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 522.03, ALogP 4.1, HBA 7, HBD 1, PSA 97.19, QED 0.43
Compound (SMILES): CN(C)C/C=C/C(=O)N1CC[C@@H](OCC(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)C1
InChIKey: SYARFBBVLGMUMN-GYNVJAHHSA-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 542.64, ALogP 2.32, HBA 8, HBD 1, PSA 111.96, QED 0.34
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIKey: WHMOBHQOKHZGSE-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 479.54, ALogP 4.25, HBA 6, HBD 2, PSA 108.28, QED 0.39
Compound (SMILES): C=CC(=O)N1CCCC[C@@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: YMEBAWXLFPRUJP-OAQYLSRUSA-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 443.51, ALogP 2.5, HBA 6, HBD 2, PSA 108.28, QED 0.45
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)ncn3CC2CC2)c(OC)c1
InChIKey: QIATUTKVKGZJDQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 324.38, ALogP 3.6, HBA 6, HBD 1, PSA 61.2, QED 0.75
Compound (SMILES): CCOCCC(=O)Nc1ccc(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)cc1
InChIKey: SWGBXBBUBMFWRV-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 497.56, ALogP 3.61, HBA 7, HBD 3, PSA 126.3, QED 0.25
Compound (SMILES): COc1cccc(F)c1-c1ccnc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)n1
InChIKey: RXLKGKJSOZFSEN-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 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 490.49, ALogP 4.18, HBA 9, HBD 1, PSA 106.79, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2cc(C(=O)NCC(=O)O)ccc2NC(=O)c2cc(Br)c(Br)[nH]2)CC1
InChIKey: CORWQFLKJCXVKC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 644.32, ALogP 4.38, HBA 6, HBD 4, PSA 150.06, QED 0.35
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(CC3CC3)C(=O)N4)ncnc21
InChIKey: MVOPNSVHHNOXSF-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.52, ALogP 4.29, HBA 7, HBD 1, PSA 98.48, QED 0.5
Compound (SMILES): Cn1cc(-c2ccc3[nH]cc(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c3c2)cn1
InChIKey: ARMDNOOTUCOOTK-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 441.46, ALogP 4.21, HBA 6, HBD 3, PSA 83.45, QED 0.44
Compound (SMILES): COc1cccc(-n2nc(C)c3c2C(Br)C(C)(C)CC3=O)n1
InChIKey: YPENMTXFOTWVDG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 364.24, ALogP 3.63, HBA 5, HBD 0, PSA 57.01, QED 0.76
Compound (SMILES): O=C(NCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)C1CC1
InChIKey: NIDDSEZQRJOBEU-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 332.37, ALogP 2.3, HBA 5, HBD 2, PSA 87.97, QED 0.6
Compound (SMILES): C=CC(=O)N1CC(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: CYVYXROBGWUXBC-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 415.46, ALogP 1.58, HBA 6, HBD 2, PSA 108.28, QED 0.46
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCl)N1CCC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: GBLXEXYSQAWGDQ-FXMQYSIJSA-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 477.96, ALogP 2.82, HBA 6, HBD 1, PSA 99.49, QED 0.46
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cccc3c1oc1ccccc13)CC2
InChIKey: FVBDIBZJXLGYED-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.92, ALogP 5.41, HBA 4, HBD 1, PSA 58.37, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ROFHLBPXSXAITA-GICDRNJKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1635.9
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)c1
InChIKey: XRNXDWRXNVCTGN-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 387.44, ALogP 3.08, HBA 5, HBD 2, PSA 87.22, QED 0.66
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1CCCC1
InChIKey: ZWXSRTQVEQAVMT-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 458.49, ALogP 4.04, HBA 5, HBD 3, PSA 85.94, QED 0.55
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccccc1
InChIKey: IGUOGNZQKFFAQJ-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 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 907.47, ALogP 8.11, HBA 10, HBD 3, PSA 170.17, QED 0.06
Compound (SMILES): Cc1cn2c(n1)c(C#N)c(C)c1cnc(Nc3ccc(Br)cc3)nc12
InChIKey: AWWOVSZISGWFDY-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 > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 393.25, ALogP 4.27, HBA 6, HBD 1, PSA 78.9, QED 0.55