lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CCCN1Cc1cc2ccc(CNC(=O)c3cc(=O)n4ccccc4n3)cc2[nH]1
InChIKey: OGFUDMMHTPTUCZ-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 429.52, ALogP 3.48, HBA 5, HBD 2, PSA 82.5, QED 0.51
Compound (SMILES): O=C(NCc1cc2[nH]c(CN3CCC4(CCC4)C3)cc2cn1)c1cc(=O)n2ccccc2n1
InChIKey: KLBMSMHNPXWZAD-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 < 6.1 nM (pChEMBL 8.21500015258789)
Descriptors: MW 442.52, ALogP 2.88, HBA 6, HBD 2, PSA 95.39, QED 0.5
Compound (SMILES): O=C(NCc1cc2ccccn2c1)c1cc(=O)n2ccccc2n1
InChIKey: AXKBEWIPRAFAIX-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 318.34, ALogP 1.88, HBA 5, HBD 1, PSA 67.88, QED 0.63
Compound (SMILES): C[C@H](NC(=O)c1cccc(-c2cncc(C(=O)NC3CC3)c2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: VPATYCSPMLXMIW-AWEZNQCLSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 530.93, ALogP 5.07, HBA 4, HBD 3, PSA 100.19, QED 0.4
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: IGRHGGLZWAOJDP-PMERELPUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 592.65, ALogP 6.43, HBA 8, HBD 1, PSA 138.82, QED 0.15
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(S(N)(=O)=O)c3)c2cc1OC
InChIKey: ZMRIZYACHXKNRP-LLVKDONJSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction using GDP nucleotide as substrate measured after 30 mins by Alphascreen assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 402.48, ALogP 2.78, HBA 7, HBD 2, PSA 116.43, QED 0.65
Compound (SMILES): COc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CN[C@@H](CO)C(=O)O
InChIKey: QNOOFILPSJQZQS-NRFANRHFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 450.49, ALogP 3.04, HBA 7, HBD 3, PSA 110.14, QED 0.48
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
InChIKey: LXFUTMOKRNGXDZ-LLVKDONJSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Agonist activity at rat GluN1/GluN2A NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 288.3, ALogP 1.4, HBA 4, HBD 3, PSA 105.56, QED 0.77
Compound (SMILES): CC(=O)NCCNCc1cccc(Nc2nnc(-c3cccc(-c4ccccc4)c3C)o2)c1
InChIKey: QKPSODJGCWVGCS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction pre-incubated for 15 mins and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 441.54, ALogP 4.68, HBA 6, HBD 3, PSA 92.08, QED 0.33
Compound (SMILES): CC(C)(C)CNCc1cc2ccc(CNC(=O)c3cc(=O)n4ccccc4n3)cc2[nH]1
InChIKey: AYNZHXKKPUYOJO-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 417.51, ALogP 3.24, HBA 5, HBD 3, PSA 91.29, QED 0.45
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)no1
InChIKey: VDAVBKVNMOCMPX-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 624.65, ALogP 3.03, HBA 10, HBD 3, PSA 167.08, QED 0.25
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: PCHKTFSWKCJOTQ-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Binding affinity to full length CDK7 (1 to 346 residues) /N-terminal TEV cleavable 6His tagged full length cyclinH (1 to 323 residues) (unknown origin) expressed in baculovirus infected Sf9 cells by Surface plasmon resonance assay
Measurement: Kd = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 386.38, ALogP 3.68, HBA 5, HBD 3, PSA 89.42, QED 0.64
Compound (SMILES): CC(C)Oc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: WLPDYLPFPWPYBC-XMMPIXPASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 439.54, ALogP 4.24, HBA 7, HBD 2, PSA 83.4, QED 0.59
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)O
InChIKey: PKDXPHTYXBJISW-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at rat GluN1/GluN2C NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 343.17, ALogP 2.4, HBA 4, HBD 3, PSA 105.56, QED 0.77
Compound (SMILES): CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: BKMZBHQCZLDPLV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) in presence of 33P-ATP incubated for 2 hrs by kinase selectivity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.62, ALogP 4.88, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(F)(F)F)ncc4F)cc3n2)CC1
InChIKey: GHNYLVIESIGHDJ-OAQYLSRUSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 449.45, ALogP 4.48, HBA 6, HBD 2, PSA 74.17, QED 0.57
Compound (SMILES): Nc1ccc(-c2ccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)cc2)cn1
InChIKey: RFJYZLZQHATKLM-YLJYHZDGSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 503.91, ALogP 4.1, HBA 5, HBD 4, PSA 109.14, QED 0.42
Compound (SMILES): NC(N)=NS(=O)(=O)c1ccc(/N=N/N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: NQQSEXFEIMBHSX-SJCQXOIGSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 556.58, ALogP 1.96, HBA 8, HBD 3, PSA 189.04, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HWCALPUXMJFFAV-RPBSULSISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -80 mV holding potential incubated for 200 secs followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 2325.64
Compound (SMILES): C[C@H](NC(=O)c1ccc(-c2ccc(NS(C)(=O)=O)nc2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: XUUFFPIEAZAIQW-ZDUSSCGKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 540.95, ALogP 4.55, HBA 5, HBD 3, PSA 117.26, QED 0.41
Compound (SMILES): C=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1-c1ccc(NC(C)=O)cn1)CN(CC)C2
InChIKey: DHOOKRIBJXOPKQ-IBVKSMDESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of human (alpha4)2(beta2)3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response in presence of 3 uM acetylcholine by two-electrode voltage-clamp method
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 433.55, ALogP 4.54, HBA 5, HBD 1, PSA 71.53, QED 0.53
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(/N=N/N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)no1
InChIKey: OPYFYWGZFLECPY-UUDCSCGESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 595.61, ALogP 4.09, HBA 10, HBD 2, PSA 162.7, QED 0.29
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(OC5CCC5)ncc4F)cc3n2)CC1
InChIKey: CLCKDDAPJRHFEN-RUZDIDTESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 451.55, ALogP 4.39, HBA 7, HBD 2, PSA 83.4, QED 0.58
Compound (SMILES): C[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)C(C)(C)C)nc2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: DMELXOVEWUBBNG-HNNXBMFYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 546.98, ALogP 6.16, HBA 4, HBD 3, PSA 100.19, QED 0.34
Compound (SMILES): C=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1-c1cccc(NC(C)=O)n1)CN(CC)C2
InChIKey: NVCBKIADYCXENW-IBVKSMDESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of human (alpha4)2(beta2)3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response in presence of 3 uM acetylcholine by two-electrode voltage-clamp method
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 433.55, ALogP 4.54, HBA 5, HBD 1, PSA 71.53, QED 0.53
Compound (SMILES): C[C@H](NC(=O)c1cccc(-c2cncc(C(=O)NC3CC3)c2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: VPATYCSPMLXMIW-AWEZNQCLSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 530.93, ALogP 5.07, HBA 4, HBD 3, PSA 100.19, QED 0.4
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
InChIKey: LXFUTMOKRNGXDZ-LLVKDONJSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at rat GluN1/GluN2C NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 288.3, ALogP 1.4, HBA 4, HBD 3, PSA 105.56, QED 0.77
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)no1
InChIKey: VDAVBKVNMOCMPX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 624.65, ALogP 3.03, HBA 10, HBD 3, PSA 167.08, QED 0.25
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: PCHKTFSWKCJOTQ-LBPRGKRZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using 5-FAM-labeled peptide as substrate in presence of ATP by mobility shift assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 386.38, ALogP 3.68, HBA 5, HBD 3, PSA 89.42, QED 0.64
Compound (SMILES): CC(C)Oc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: WLPDYLPFPWPYBC-XMMPIXPASA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length N-terminal GST fused human CDK6 (1 to 326 residues)/CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 120 mins by EZ reader method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 439.54, ALogP 4.24, HBA 7, HBD 2, PSA 83.4, QED 0.59
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)O
InChIKey: PKDXPHTYXBJISW-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2D NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 343.17, ALogP 2.4, HBA 4, HBD 3, PSA 105.56, QED 0.77
Compound (SMILES): CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: BKMZBHQCZLDPLV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) in presence of 33P-ATP incubated for 2 hrs by kinase selectivity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 488.62, ALogP 4.88, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(F)(F)F)ncc4F)cc3n2)CC1
InChIKey: GHNYLVIESIGHDJ-OAQYLSRUSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length N-terminal GST fused human CDK6 (1 to 326 residues)/CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 120 mins by EZ reader method
Measurement: IC50 = 3197 nM (pChEMBL 5.5)
Descriptors: MW 449.45, ALogP 4.48, HBA 6, HBD 2, PSA 74.17, QED 0.57
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(OC5CCC5)ncc4F)cc3n2)CC1
InChIKey: CLCKDDAPJRHFEN-RUZDIDTESA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length N-terminal GST fused human CDK6 (1 to 326 residues)/CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 120 mins by EZ reader method
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 451.55, ALogP 4.39, HBA 7, HBD 2, PSA 83.4, QED 0.58
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
InChIKey: LXFUTMOKRNGXDZ-LLVKDONJSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2D NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 288.3, ALogP 1.4, HBA 4, HBD 3, PSA 105.56, QED 0.77
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: PCHKTFSWKCJOTQ-LBPRGKRZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) using 5-FAM-labeled peptide as substrate in presence of ATP by mobility shift assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 386.38, ALogP 3.68, HBA 5, HBD 3, PSA 89.42, QED 0.64
Compound (SMILES): CC(C)Oc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: WLPDYLPFPWPYBC-XMMPIXPASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 439.54, ALogP 4.24, HBA 7, HBD 2, PSA 83.4, QED 0.59
Compound (SMILES): CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: BKMZBHQCZLDPLV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin) in presence of 33P-ATP incubated for 2 hrs by kinase selectivity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 488.62, ALogP 4.88, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(F)(F)F)ncc4F)cc3n2)CC1
InChIKey: GHNYLVIESIGHDJ-OAQYLSRUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 449.45, ALogP 4.48, HBA 6, HBD 2, PSA 74.17, QED 0.57
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(OC5CCC5)ncc4F)cc3n2)CC1
InChIKey: CLCKDDAPJRHFEN-RUZDIDTESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 451.55, ALogP 4.39, HBA 7, HBD 2, PSA 83.4, QED 0.58
Compound (SMILES): CC(C)Oc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: WLPDYLPFPWPYBC-XMMPIXPASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 439.54, ALogP 4.24, HBA 7, HBD 2, PSA 83.4, QED 0.59
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(F)(F)F)ncc4F)cc3n2)CC1
InChIKey: GHNYLVIESIGHDJ-OAQYLSRUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 449.45, ALogP 4.48, HBA 6, HBD 2, PSA 74.17, QED 0.57
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(OC5CCC5)ncc4F)cc3n2)CC1
InChIKey: CLCKDDAPJRHFEN-RUZDIDTESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 451.55, ALogP 4.39, HBA 7, HBD 2, PSA 83.4, QED 0.58
Compound (SMILES): CCCS(=O)(=O)N1CCOc2ccc(-c3cc(-c4ccc(N5CCNCC5)cc4)cnc3N)cc21
InChIKey: WKTLXYXOPICQKS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 493.63, ALogP 3.35, HBA 7, HBD 2, PSA 100.79, QED 0.54
Compound (SMILES): CC#CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: OGMQDTCYGLFVAY-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
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 399.45, ALogP 2.92, HBA 5, HBD 2, PSA 87.22, QED 0.66
Compound (SMILES): Cc1cccc(C(=O)n2nc(C(F)(F)F)c3cnccc32)c1
InChIKey: FJKRTJBVLFBRJQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 305.26, ALogP 3.45, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(CCO)N1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: FUUDCDQXGJNLCG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 468.9, ALogP 4.47, HBA 4, HBD 2, PSA 61.8, QED 0.68
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(F)cc4C)cc23)c1F
InChIKey: MUOOCOLQVNUDSW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.49, ALogP 4.73, HBA 5, HBD 2, PSA 104.81, QED 0.37
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(O)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
InChIKey: SQYPPHVIIQBZKA-QPMBAPTHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Activation of STING in mouse RAW-Lucia ISG cells assessed as induction of type I IFNs stimulation by measuring induction of IRF pathway incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 663.38, ALogP 0.44, HBA 18, HBD 4, PSA 263.43, QED 0.21
Compound (SMILES): COCCNc1nccc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: BPTCIHDKCDLGHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 334.38, ALogP 3.31, HBA 6, HBD 3, PSA 87.75, QED 0.47
Compound (SMILES): CCn1c(=O)nc(Cc2ccc(OC(C)C)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIKey: YSQGRHFGMJDVDB-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6-BU-1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.91, ALogP 3.5, HBA 6, HBD 0, PSA 66.12, QED 0.59
Compound (SMILES): Cn1ccc(=O)[nH]c1=O
InChIKey: XBCXJKGHPABGSD-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN-thalidomide binding domain expressed in Escherichia coli by measuring baseline corrected normalized fluorescence by MST based assay
Measurement: IC50 = 65700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 126.11, ALogP -0.93, HBA 3, HBD 1, PSA 54.86, QED 0.49
Compound (SMILES): Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1NC(=O)c1ccc(Cl)o1
InChIKey: FXAOEVFPRRRJBW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.81, ALogP 4.38, HBA 4, HBD 1, PSA 79.62, QED 0.77
Compound (SMILES): Cc1cc(CCN)ccc1Cc1ccc(O)cc1
InChIKey: CYLOPQBZFUMRJN-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293T cells assessed as induction of cAMP production by BRET assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 241.33, ALogP 2.79, HBA 2, HBD 2, PSA 46.25, QED 0.86
Compound (SMILES): COc1cc(-c2cnc3cc(-c4ccncc4)ccc3c2)cc(OC)c1OC
InChIKey: ZGGVZWZAZUBRKG-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to GAK (unknown origin)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 372.42, ALogP 4.99, HBA 5, HBD 0, PSA 53.47, QED 0.49
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(F)c3)CC2)nc1-c1ccc(OC)cc1
InChIKey: LKVRDQOTUSDFNR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 91.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 571.63, ALogP 3.25, HBA 9, HBD 1, PSA 131.03, QED 0.4
Compound (SMILES): C[C@@H](O)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: BDAPTFBNJVNHOV-OLZOCXBDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
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 337.43, ALogP 2.84, HBA 5, HBD 4, PSA 85.86, QED 0.59
Compound (SMILES): CC1(C)C2CCC1(C)C(NC(=O)Nc1ccccc1F)C2
InChIKey: ZKMDUGLDNKLUCG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 290.38, ALogP 4.16, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3ccc(C(F)(F)F)cc3c2=O)cc1
InChIKey: GMLBGSJQDOOBRU-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 390.37, ALogP 3, HBA 5, HBD 1, PSA 76.88, QED 0.74
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(C[C@@H](O)COc3ccc(-c4cn5ccccc5n4)cc3)CC2)cc1
InChIKey: UMIUFZIZERXHBB-HHHXNRCGSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 534.66, ALogP 5.24, HBA 7, HBD 1, PSA 62.47, QED 0.28
Compound (SMILES): O=C(NCCCCN(c1ccc(F)cc1)c1ccc(F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: OLTYPXGIXGVMKG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 497.9, ALogP 7.38, HBA 2, HBD 2, PSA 44.37, QED 0.25
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccccc2)CC1)c1ccc(OC)cc1
InChIKey: VFEPFPPVBQXPEK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 380.53, ALogP 4.39, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): COc1ccccc1-c1csc2cnc(Nc3ccc(NC(=O)CN)cc3)nc12
InChIKey: YSSRLUNVDUOKSW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 143.6 nM (pChEMBL 6.840000152587891)
Descriptors: MW 405.48, ALogP 4.01, HBA 7, HBD 3, PSA 102.16, QED 0.45
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: DNVWCJRUCZLQBE-VADYDYPKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 638.77, ALogP 5.83, HBA 6, HBD 3, PSA 113.93, QED 0.13
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)N3CCCC3)CC2)CCc2ccc(Cl)cc21
InChIKey: ORDRIDLDACAQJO-IPJJNNNSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAT from recombinant human 5-HT1A receptor expressed in human HEK293 cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 418.03, ALogP 5.06, HBA 2, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): COc1ccc2cc(C(=O)NCCN(C)C)oc2c1.CS(=O)(=O)O
InChIKey: QYDNZUNQDSSNPX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 5 mins followed by NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.31, ALogP 1.73, HBA 4, HBD 1, PSA 54.71, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(Sc3c[nH]c4ccccc34)cc(N3CCN(c4ccccn4)CC3)n2)cc1
InChIKey: ZVZHUASEBCZWOG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR2 expressed in Sf9 insect cells using Poly- (Glu4:Tyr)-biotin substrate incubated for 45 mins by Kinase Glo Plus Luminescence kinase assay
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 552.66, ALogP 5.48, HBA 8, HBD 3, PSA 111.3, QED 0.23
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2cc3c(-c4nc5c(-c6ccc(F)s6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: DIMYRBAELOETSV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 512.57, ALogP 5.81, HBA 7, HBD 3, PSA 125.13, QED 0.27
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cccc3ncccc13)CC2
InChIKey: RHPNLUKAYGCIIG-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
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 = 22 nM (pChEMBL 7.659999847412109)
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)N2CCC[C@@H](Nc3ncc4cc(OC)ccc4n3)C2)cc1
InChIKey: YUBUDGLTAQSHRH-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 431.5, ALogP 3.48, HBA 6, HBD 2, PSA 96.45, QED 0.58
Compound (SMILES): COc1ccc(/C=C/C=C2\CCC=CC2=O)cc1
InChIKey: FVIUGPJAYVYQSN-FDTGTYETSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Inhibition of TrxR in human BEL-7402/5-FU cells by colorimetric assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 240.3, ALogP 3.55, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CNCC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccc(OC)cc1
InChIKey: QNSBBTVDPBEHSY-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 522.65, ALogP 4.22, HBA 6, HBD 3, PSA 96.86, QED 0.23
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1cccnc1
InChIKey: CBTXPFCDBMXHRU-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/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 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 374.38, ALogP 2.95, HBA 8, HBD 2, PSA 117.81, QED 0.56
Compound (SMILES): O=C(NC1CCC1)c1cc2cccnc2n1-c1cc(F)c(Cl)c(F)c1
InChIKey: NBOZDTZYMLXAHW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 361.78, ALogP 4.24, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): Cc1cc(N2C(=O)c3cccc(Cl)c3C2=O)c(F)cc1NC(=O)c1occc1C
InChIKey: WDSSTGDHZQHXBN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 412.8, ALogP 4.74, HBA 4, HBD 1, PSA 79.62, QED 0.63
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)c(F)c2)cc1
InChIKey: ODKHJVBQRWOSHU-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 509.62, ALogP 6.55, HBA 3, HBD 1, PSA 49.77, QED 0.35
Compound (SMILES): C[C@H]1[C@H](O)CN1c1nc(N2C[C@@H](O)[C@@H](O)C2)cc(C(F)(F)F)c1C#N
InChIKey: HARCSJOAFSSBOB-FPQWWODTSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of 10 nM recombinant human N-terminal His-tagged KHKC expressed in Escherichia coli BL21 (DE3) using fructose as substrate preincubated for 30 mins followed by ATP addition and measured for 30 mins by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 358.32, ALogP 0.08, HBA 7, HBD 3, PSA 103.85, QED 0.69
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)OC)NC(=O)[C@@H]3CCC(=O)NCc4cccc(c4)C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc4cccc(c4)CSCCNC(=O)[C@]4(C)CCCN4C2=O)C(=O)NC(Cc2ccnc4ccc(F)cc24)C(=O)N3C)cc1
InChIKey: OEWDNFJDAVIIGW-BQUNTUHPSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1330.62
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1cccnc1
InChIKey: POHBYNJAHXDZRS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 276.26, ALogP 1.44, HBA 6, HBD 0, PSA 77.74, QED 0.53
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3cccc(F)n3c2=O)cc1
InChIKey: MREMNGHSERFKRN-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 328.35, ALogP 1.82, HBA 5, HBD 1, PSA 68.4, QED 0.74
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: GGOFGCMPKAWHEZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks patch clamp electrophysiology method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.43, ALogP 3.46, HBA 5, HBD 2, PSA 84.14, QED 0.67
Compound (SMILES): Cc1cc(-c2cnc3[nH]ccc3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: IVTDJJBBJMGGAQ-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 331.42, ALogP 4.29, HBA 2, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NCc1ccccc1
InChIKey: CKODKNGMVOSRMC-KXTWHKPSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 423.51, ALogP 3.2, HBA 5, HBD 2, PSA 91.76, QED 0.64
Compound (SMILES): COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OC
InChIKey: KVGNGFGTOSOVPB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 427.28, ALogP 3.72, HBA 6, HBD 1, PSA 90.66, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)on2)ccc1Nc1ncnc2c1OCCN2
InChIKey: NDSWVFLWLKSVRR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 423.48, ALogP 4.26, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CN1CCC[C@H]1CNC(=O)c1cc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)cs1
InChIKey: ICEHLXOJLXPHOH-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.98, ALogP 4.06, HBA 6, HBD 3, PSA 91.29, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCCC(CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: RDYSCDNIOXVFKA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 364.1 nM (pChEMBL 6.440000057220459)
Descriptors: MW 491.34, ALogP 2.3, HBA 8, HBD 3, PSA 132.95, QED 0.24
Compound (SMILES): Cc1ccc(Nc2cc(N3CCC[C@@H](N)C3)nc3ccnn23)c(N)c1
InChIKey: LYBROCKKOHOBBQ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells using AP-AFC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 337.43, ALogP 2.29, HBA 7, HBD 3, PSA 97.5, QED 0.63
Compound (SMILES): NC(=O)C1CCN(CC(O)COc2ccc3c(-c4ccccc4)c(Cc4ccccc4)c(=O)oc3c2)CC1
InChIKey: WLCHFLOEYFJRGR-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 512.61, ALogP 3.99, HBA 6, HBD 2, PSA 106, QED 0.33
Compound (SMILES): C#CCN(C)CCCCCOc1ccc2c(c1)CCCC2=O
InChIKey: VOSUCZXDHXXVJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 299.41, ALogP 3.32, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): Cc1ccc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3C(=O)NC3CCCCC3)c3[nH]c(=O)c(C)cc23)s1
InChIKey: OZGWWNMMCOWJJN-FGZHOGPDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 493.68, ALogP 4.45, HBA 6, HBD 3, PSA 90.12, QED 0.49
Compound (SMILES): c1ccc(-c2ncc(-c3cnc(-c4cccnc4)s3)cn2)cc1
InChIKey: AXLASLHGUVHZKD-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 316.39, ALogP 4.33, HBA 5, HBD 0, PSA 51.56, QED 0.56
Compound (SMILES): O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c(Cl)cc(C(F)(F)F)cc12
InChIKey: JOWXVNTWJBWEGH-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substrate by Amplex Red hydrogen/peroxidase coupled assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 445.94, ALogP 5.03, HBA 5, HBD 0, PSA 36.44, QED 0.66
Compound (SMILES): C[C@]1(O)CC[C@H](c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c32)CC1
InChIKey: UWGQTQNIPQDTSH-YWTKSJFSSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
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 473.54, ALogP 5.22, HBA 5, HBD 4, PSA 85.86, QED 0.42
Compound (SMILES): c1cnc2[nH]cc(-c3ccc4nccc(-c5ccncc5)c4c3)c2c1
InChIKey: HPJWCXWPUZTJNO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 322.37, ALogP 4.84, HBA 3, HBD 1, PSA 54.46, QED 0.51