lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cnccc1N1CCOCC1)c1c[nH]c2ncc(-c3ccccc3)cc12
InChIKey: SQLPHBDXHAGCOU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 399.45, ALogP 3.71, HBA 5, HBD 2, PSA 83.14, QED 0.55
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: DOQVNSMBGCIXSQ-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 461.47, ALogP 2.45, HBA 6, HBD 4, PSA 133.65, QED 0.32
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC[C@H](F)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: BRPGPFYYJCVSPX-AWEZNQCLSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 450.33, ALogP 3.77, HBA 5, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): O=c1cccccc1OCc1cccc2ccccc12
InChIKey: FCORLBPXKDJTIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 262.31, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): CCCCCCCCCc1cc(OCc2ccccn2)cc(=O)[nH]1
InChIKey: RTVRIWWJJOGXQO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 328.46, ALogP 4.64, HBA 3, HBD 1, PSA 54.98, QED 0.61
Compound (SMILES): Nc1nc2cc(-c3nn(Cc4ccc(Cl)c(Cl)c4)c4ncnc(N)c34)ccc2o1
InChIKey: RPSPDODKZZQNMS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by QPatch assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.27, ALogP 4.15, HBA 8, HBD 2, PSA 121.67, QED 0.44
Compound (SMILES): F[C@H]1CCNC[C@@H]1Nc1cccc(-c2cnc3cc(-c4nnc[nH]4)ccn23)n1
InChIKey: FDNFHEGSUAWGAP-ZFWWWQNUSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 378.42, ALogP 2.29, HBA 7, HBD 3, PSA 95.82, QED 0.5
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)cc1CO
InChIKey: WQCABYUOJVUOEC-JAGXHNFQSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Inhibition of wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 assessed as decrease in hmdUMP hydrolysis preincubated for 30 mins followed by hmdUMP addition measured after 30 mins in presence of NADH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.21, ALogP -3.24, HBA 9, HBD 6, PSA 191.54, QED 0.29
Compound (SMILES): O=C(Nc1cnccc1-c1ccc2c(c1)OCO2)c1c[nH]c2ncc(-c3ccc(O)cc3)cc12
InChIKey: FGDYFFSFQUOSSX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 450.45, ALogP 4.98, HBA 6, HBD 3, PSA 109.36, QED 0.36
Compound (SMILES): O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: HIGTZBDNCSQQBC-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 6 hrs by fluorescence polarization assay
Measurement: IC50 = 15160 nM (pChEMBL 4.820000171661377)
Descriptors: MW 356.36, ALogP 2.05, HBA 5, HBD 2, PSA 113.43, QED 0.74
Compound (SMILES): CCn1/c(=N/S(=O)(=O)c2ccc(O)c(C(=O)N(CCO)C3CCNCC3)c2)sc2c(Cl)ccc(O)c21
InChIKey: DZLQGSWUUMSWRV-RWEWTDSWSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 555.08, ALogP 2.26, HBA 9, HBD 4, PSA 144.46, QED 0.35
Compound (SMILES): CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(NCC4CCN(Cc5ccccn5)CC4)nc3c2)CC1
InChIKey: CBNLWAXLMHCMES-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 522.63, ALogP 3.42, HBA 7, HBD 2, PSA 103.45, QED 0.47
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(O[C@@H]2CCOC2)c2ccncc2n1
InChIKey: XDXKOWVDXGLSSC-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 354.34, ALogP 2.58, HBA 6, HBD 1, PSA 86.23, QED 0.77
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(Cl)c(Cl)c1
InChIKey: DRLMLFRLNXOGGG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 440.33, ALogP 4.31, HBA 5, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): CC(C)(C)[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: OCYYGXFQCVQCMF-XYLLXSKMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 3.16, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CN(C(=O)[C@@H]1C[C@H](O)CN1)C2.Cl
InChIKey: XRJJQPSIRLWGEB-YSCHMLPRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 398.51, ALogP 3.89, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCCC(O)c1ccc(Cl)cn1
InChIKey: ZJEITEDIBHPUSP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human HT29-L23 cells assessed as decrease in MLKL phosphorylation preincubated for 30 mins followed by TNF-alpha/SMAC mimetic/Z-VAD addition measured after 6 hrs fluorescence based analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 454.89, ALogP 3.33, HBA 7, HBD 3, PSA 118.43, QED 0.41
Compound (SMILES): Nc1nc2cc(-c3nn(Cc4ccnc(Cl)c4)c4ncnc(N)c34)ccc2o1
InChIKey: IIPUCWRYJTZIQL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by QPatch assay
Measurement: IC50 = 21620 nM (pChEMBL 4.670000076293945)
Descriptors: MW 392.81, ALogP 2.9, HBA 9, HBD 2, PSA 134.56, QED 0.45
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: ULEZPFNAVVWZCI-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 693.13, ALogP 6.42, HBA 9, HBD 1, PSA 125.55, QED 0.17
Compound (SMILES): CN1CCN(CCCOc2cccc(N3CCc4ccc(-c5ccnc6[nH]ccc56)cc4CC3=O)c2)CC1
InChIKey: FMWKBLJEAFCVNU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 assessed as inhibition constant in presence of ATP at Km concentration
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 509.65, ALogP 4.38, HBA 5, HBD 1, PSA 64.7, QED 0.37
Compound (SMILES): O=C(NC1(C(=O)O)CC1)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: NHKWUNDYFSNUFV-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 358.35, ALogP 0.89, HBA 6, HBD 3, PSA 117.86, QED 0.71
Compound (SMILES): CCOc1ccc(CC)cc1[C@]1(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)CCCO1
InChIKey: OMCAWBDDKXFVML-VWLOTQADSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 468.58, ALogP 4.02, HBA 6, HBD 1, PSA 94.59, QED 0.56
Compound (SMILES): COC12CC(N(C(=O)Cc3cnn(C)c3-c3ccccc3)C(C(=O)NC34CC(C)(C3)C4)c3cccc(F)c3)(C1)C2
InChIKey: XRSCQBHDIBLSHI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 542.66, ALogP 4.72, HBA 5, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): CC(C)(O)c1ccc2c(c1)[nH]c(=O)c1ccc(-c3cccc(-n4c(=O)[nH]c5c(F)cccc5c4=O)c3C(F)F)n12
InChIKey: UYTTWAPSCRGUTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 546.51, ALogP 4.74, HBA 6, HBD 3, PSA 112.36, QED 0.3
Compound (SMILES): CC(=O)NCCNCc1cccc(-c2nc3ccc(-c4ccc(C#N)cc4)c(C)c3[nH]2)c1
InChIKey: VNTCWSKUOQNRNU-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 423.52, ALogP 4.3, HBA 4, HBD 3, PSA 93.6, QED 0.39
Compound (SMILES): CC(C)CCn1cc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)nn1
InChIKey: KFMSZBXTFZAFKB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 383.41, ALogP 1.02, HBA 7, HBD 2, PSA 117.42, QED 0.8
Compound (SMILES): CC(C)N1CCC(NC(=O)c2ccc3cc2OCCCCCCOc2cc(ccc2F)-c2nc(ncc2F)N3)CC1
InChIKey: USPBJSKUJRYCEK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 565.67, ALogP 6.1, HBA 7, HBD 2, PSA 88.61, QED 0.4
Compound (SMILES): O=C(NC[C@@H](O)[C@@H]1Cc2ccccc2CN1)c1ccnc(NC2CCC2)c1
InChIKey: JVNKVYGCQWKVQT-RBUKOAKNSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 366.47, ALogP 1.85, HBA 5, HBD 4, PSA 86.28, QED 0.63
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@@H]2CCOC2)c1
InChIKey: WBSQJZRUQPOLEG-OKEQGEBHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.61, ALogP 4.21, HBA 6, HBD 2, PSA 83.92, QED 0.51
Compound (SMILES): Cc1csc(NC(=O)c2cc(OC3COC3)c3sccc3n2)n1
InChIKey: FBFFGJGCXLUWTN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 347.42, ALogP 3.09, HBA 7, HBD 1, PSA 73.34, QED 0.78
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1cc2[nH]ccc2cc1Cl
InChIKey: ZJPUSKBFLQMYJU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 321.77, ALogP 4.62, HBA 2, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(I)cc2)CC1
InChIKey: ZZINMSOGWJONAI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 475.37, ALogP 3.78, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)c(F)c1)Nc1c[nH]c2ccc(Cl)cc12
InChIKey: KWDIYWJPSHPAQZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 371.72, ALogP 5.62, HBA 1, HBD 3, PSA 56.92, QED 0.5
Compound (SMILES): Cn1c(C(=O)NC2(C)CS(=O)(=O)C2)nc2ccc(Oc3ncc(Cl)cc3OCC(F)F)cc21
InChIKey: GPWBKVQLNGXDPJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in baculovirus infected Sf9 cells using diolein/13C oleoyl-CoA as substrate by measuring [13C]18-triolein production by LC/MS/MS analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 500.91, ALogP 2.97, HBA 8, HBD 1, PSA 112.41, QED 0.53
Compound (SMILES): Fc1cc(NC2=NCC3(CC3)CO2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12
InChIKey: ZSNJXBSMJDMPFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer222 from N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.42, ALogP 5.81, HBA 5, HBD 2, PSA 71.53, QED 0.46
Compound (SMILES): CN(C)c1ccc(C(=O)N(CCCCCCNC(=O)c2ccccc2O)CC(=O)NCc2ccccc2)cc1
InChIKey: RUROSDWNEMPBCJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.67, ALogP 4.21, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): CC[C@@H](NCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC)C(=O)Nc1ccccc1N
InChIKey: DOAQUUDBCKSOLN-AREMUKBSSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.61, ALogP 5.82, HBA 5, HBD 3, PSA 89.27, QED 0.26
Compound (SMILES): Cc1cc(O)nc(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)n1
InChIKey: LYSNTKMDEWBCIH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Binding affinity to PTPN2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 369.33, ALogP 0.26, HBA 8, HBD 4, PSA 144.75, QED 0.6
Compound (SMILES): O=C(Nc1cnccc1-c1ccc2c(c1)OCO2)c1c[nH]c2ncc(-c3cccc4ccccc34)cc12
InChIKey: MYPSSEYIWGDVOL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 484.52, ALogP 6.43, HBA 5, HBD 2, PSA 89.13, QED 0.3
Compound (SMILES): COc1ccc(C)cc1[C@]1(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)C[C@@H]1c1cnc(C(C)C)cn1
InChIKey: RUMHVNOSMGYEDC-KPURRNSFSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 530.65, ALogP 4.7, HBA 7, HBD 1, PSA 111.14, QED 0.37
Compound (SMILES): Nc1nc2c(s1)=C(c1ccc(O)cc1)C(=O)C(=O)C=2c1ccc(O)cc1
InChIKey: LQOUGTXDGRHYMP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate pre-incubated with compound followed by substrate addition measured after 20 mins
Measurement: IC50 = 65800 nM (pChEMBL 4.179999828338623)
Descriptors: MW 364.38, ALogP 0.69, HBA 7, HBD 3, PSA 113.51, QED 0.58
Compound (SMILES): C=CC(=O)N(CCC)[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1cccc(O)c1
InChIKey: BMXUYKHPBOFWRQ-NRFANRHFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by luciferase reporter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 396.44, ALogP 2.9, HBA 5, HBD 2, PSA 88.1, QED 0.67
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CC[C@@H]3C[C@H]1C3(C)C)n2Cc1ccc(Cl)cc1
InChIKey: MNQVCTFORUFUFM-VUOBHVMASA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 488.99, ALogP 3.6, HBA 7, HBD 1, PSA 82.05, QED 0.57
Compound (SMILES): O=C(O)CNC(=O)C(=O)C(=O)O
InChIKey: ICSNHHWAEWWMSA-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 25850 nM (pChEMBL 4.590000152587891)
Descriptors: MW 175.1, ALogP -2.16, HBA 4, HBD 3, PSA 120.77, QED 0.33
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCC(F)(F)c1cc(Cl)ccn1
InChIKey: YPXUKPNZQTWCRR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.82, ALogP 3.33, HBA 6, HBD 1, PSA 89.89, QED 0.63
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NC(C)Cc1c[nH]c2ccccc12
InChIKey: IWQGDOBQOHGLCW-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 2.38, HBA 3, HBD 4, PSA 94.22, QED 0.36
Compound (SMILES): O=C(Nc1nc(CCl)ns1)C1=Cc2cc(Cl)ccc2OC=C1
InChIKey: CGVCMWLJOBBZJS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 354.22, ALogP 3.86, HBA 5, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): Clc1ccccc1CCNCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: MREFPUWMYHVSFQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.89, ALogP 5.82, HBA 1, HBD 2, PSA 27.82, QED 0.42
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C3CC3)ccc21
InChIKey: WMOHBNMBEVEPCF-ZNCSYKOHSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 317.39, ALogP 2.7, HBA 3, HBD 1, PSA 54.35, QED 0.88
Compound (SMILES): CN(C)Cc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cn(C)n(-c6ccc(C(F)(F)F)cc6)c5=O)cc4)c23)c1
InChIKey: RXHPRVYRCORXEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MerTK (unknown origin) incubated for 3 hrs in presence of substrate/ATP by Kinase-Glo assay
Measurement: IC50 = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 708.7, ALogP 6.9, HBA 11, HBD 1, PSA 125.24, QED 0.17
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1cc(C3CCNCC3)ccc1C21CCCC1
InChIKey: LYFURINPBZIKPI-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of recombinant human GST-tagged SMARCA2 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 405.93, ALogP 4.68, HBA 4, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)C(C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1C1CCC1
InChIKey: KKJBXPAAVFHMKL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 474.65, ALogP 4.8, HBA 4, HBD 1, PSA 67.23, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc([N+](=O)[O-])c1
InChIKey: LUBJBRITORKKGW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 534.96, ALogP 5.11, HBA 9, HBD 0, PSA 131.68, QED 0.22
Compound (SMILES): N#CCc1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccnc(N[C@H]3CCN(C(=O)C4CC4)C3)n2)n1
InChIKey: IHKVJMUPCKDKOP-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 482.38, ALogP 4.12, HBA 7, HBD 1, PSA 99.73, QED 0.57
Compound (SMILES): COc1cccc(-c2[nH]c3ccccc3c2CNCCc2ccc(F)cc2)c1
InChIKey: YEKFTKXKTBXAKO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 374.46, ALogP 5.31, HBA 2, HBD 2, PSA 37.05, QED 0.43
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1Br
InChIKey: DCVLHACWYSMBOX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.35, ALogP 4.92, HBA 4, HBD 2, PSA 57.26, QED 0.54
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2C2CC2)ccc1OCC(=O)O
InChIKey: KABHSYOVMFRIQJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin)
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 440.5, ALogP 5.69, HBA 5, HBD 1, PSA 73.58, QED 0.38
Compound (SMILES): C=CC(=O)N1CCc2c(ncnc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: BMUSKHUHESQMIP-GFCCVEGCSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 107.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 415.89, ALogP 1.69, HBA 8, HBD 1, PSA 96.37, QED 0.74
Compound (SMILES): CCCCCc1ccc(-c2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: OLAQXZWTENZHLE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 355.48, ALogP 5.13, HBA 4, HBD 1, PSA 51.58, QED 0.67
Compound (SMILES): O=C(NCC(O)C(F)(F)F)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: OADUCJNBQWJCDS-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 386.33, ALogP 1.2, HBA 6, HBD 3, PSA 100.79, QED 0.69
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(C)c4ccc5ccccc5c4C3(C)C)C(C)(C)c3c2ccc2ccccc32)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: PBPVWSQAEWVPQU-WXVVXWQXSA-O
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Competitive binding affinity to human Integrin alphaVbeta3 incubated for 1 hrs in presence of vitronectin by ELISA based spectrophotometric analysis
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1725.18
Compound (SMILES): Nc1cccc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)[N-]C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](F)[C@H]1O.[Na+]
InChIKey: WIKQWCNNVHHHCF-FPGWUBPOSA-M
Target: Biotin--[acetyl-CoA-carboxylase] ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6YFP0
Assay: Binding affinity to Mycobacterium tuberculosis BPL assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 571.66, ALogP -0.11, HBA 10, HBD 6, PSA 189.7, QED 0.13
Compound (SMILES): O=C(Nc1cnccc1-c1ccc2c(c1)OCO2)c1c[nH]c2ncc(-c3cccnc3)cc12
InChIKey: HITHKOVLDZQZRB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 435.44, ALogP 4.67, HBA 6, HBD 2, PSA 102.02, QED 0.43
Compound (SMILES): O=C1CN(c2c(O)cc(CN[C@H]3CCCNC3)cc2F)S(=O)(=O)N1
InChIKey: DTLULFJGURHDCM-JTQLQIEISA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.4, ALogP -0.45, HBA 6, HBD 4, PSA 110.77, QED 0.58
Compound (SMILES): C=CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)COc1ccc(Cl)cc1Cl
InChIKey: IUXQARNAHMCLJK-GOTSBHOMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) at 2 uM using Z-Phe-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 530.45, ALogP 4.87, HBA 4, HBD 3, PSA 100.29, QED 0.29
Compound (SMILES): CNC(=O)CCc1cc(I)c(Oc2ccc(OC)cc2)c(I)c1
InChIKey: VJSMKURLXJSCTI-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 537.14, ALogP 4.38, HBA 3, HBD 1, PSA 47.56, QED 0.56
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCN(C=O)CC3)cc2)ncc1Cl
InChIKey: ZWTCCMJVXMJFPL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 508.97, ALogP 3.28, HBA 7, HBD 4, PSA 131.59, QED 0.36
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)CC(=S)N3)cc1
InChIKey: YIYOQEXSGBUWOJ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 250.33, ALogP 3.52, HBA 2, HBD 1, PSA 35.82, QED 0.79
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c2)c1
InChIKey: WXRPXBKGLZWQIC-FMIVXFBMSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 413.52, ALogP 5.48, HBA 4, HBD 1, PSA 50.38, QED 0.44
Compound (SMILES): Cn1ccc(-c2c(CC(=O)N(C3CCCC3)C(C(=O)NC34CC(C)(C3)C4)c3ccccc3)cnn2C)n1
InChIKey: NRNMCXRFDYQWFT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 500.65, ALogP 3.93, HBA 6, HBD 1, PSA 85.05, QED 0.51
Compound (SMILES): O=C1CN(c2c(O)cc(CNc3ncc[nH]3)cc2F)S(=O)(=O)N1
InChIKey: NNPDZCQKRNKUNC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 using DiFMUP as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 341.32, ALogP 0.05, HBA 6, HBD 4, PSA 127.42, QED 0.62
Compound (SMILES): COC(=O)C(C)(C)Oc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1
InChIKey: BABPRGQZGPVAED-NKCBHIFGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 512.69, ALogP 5.76, HBA 5, HBD 2, PSA 85.89, QED 0.45
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c2ccc(Cl)cc12
InChIKey: VCGLKLREWUEYFH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 505.94, ALogP 3.27, HBA 9, HBD 1, PSA 131.98, QED 0.23
Compound (SMILES): O=C(Nc1cnccc1-c1cccnc1)c1c[nH]c2ncc(-c3ccccc3)cc12
InChIKey: XEWLQDBHBXYRAJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 391.43, ALogP 4.94, HBA 4, HBD 2, PSA 83.56, QED 0.45
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1cc(C#CC(C)(C)C)n2Cc1ccc(Cl)cc1
InChIKey: OJOFHHQUDUJQEV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 427.93, ALogP 2.98, HBA 6, HBD 1, PSA 69.16, QED 0.64
Compound (SMILES): COc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ccc3c2cc1OCCCN1CCSCC1)OCO5
InChIKey: IXPRHYBIMHEDQK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 549.69, ALogP 4.42, HBA 9, HBD 0, PSA 65.4, QED 0.22
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: JZONRWIPANARGU-PKNBQFBNSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 554.63, ALogP 3.03, HBA 6, HBD 2, PSA 111.29, QED 0.24
Compound (SMILES): Cc1cc2c(cc1-c1ccnc(/C=C/C(=O)O)c1)C(C)(C)CCC2(C)C
InChIKey: OMEDCQCLUDDZBL-VOTSOKGWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in HCT-116 cells co-transfected with pFR-Luc measured after 24 hrs by renilla based dual-luciferase report assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 349.47, ALogP 5.5, HBA 2, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): CC(C)CNCc1cc(Cl)c2c(c1)C(=O)N(c1cccc([C@H](c3nncn3C)[C@H]3C[C@@H](CC#N)C3)c1)C2
InChIKey: YWFRQOOBOXPCET-JQXZYWDBSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotin-tagged Cbl-B (unknown origin) pre-incubated with compound for 60 min followed by Lck addition and measured after 90 mins in presence of ATP by TR-FRET based assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 517.08, ALogP 5.45, HBA 6, HBD 1, PSA 86.84, QED 0.41
Compound (SMILES): Cc1c(COc2cccc(CNC(C(=O)NO)C(C)O)c2)cccc1-c1ccccc1
InChIKey: DDULDEOXXGJMTK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by PD-1-Eu addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 420.51, ALogP 3.59, HBA 5, HBD 4, PSA 90.82, QED 0.31
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3nc4ccc(F)cc4o3)C[C@@H]2C)c1
InChIKey: HCLFSWYHEMPQAG-INIZCTEOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]5IBOM from OX1R (unknown origin) transfected in CHO cells assessed as inhibition constant incubated for 1.5 hrs by automated gamma-counter analysis
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 434.48, ALogP 3.6, HBA 7, HBD 0, PSA 80.29, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c-2nn(Cc2cccc(C(F)(F)F)c2)c1C(=O)NCCCCCCC(=O)NO
InChIKey: QPCXDKLQIBULRP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 609.65, ALogP 6.17, HBA 7, HBD 3, PSA 122.28, QED 0.11
Compound (SMILES): COc1cc2c(=O)c3cccc(C(=O)O)c3[nH]c2c(C)c1C
InChIKey: ULSOEQVGYMMBLU-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.31, ALogP 3, HBA 3, HBD 2, PSA 79.39, QED 0.71
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc3OCCO)nc2N1C1CCCC1
InChIKey: VLAYZXOQMNJYNU-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 595.75, ALogP 4.15, HBA 10, HBD 2, PSA 123.6, QED 0.46
Compound (SMILES): Oc1ccc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(O)c1
InChIKey: AEXXBKIPWKSKHR-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of hyperactive human BKca channel G803D/N806K mutant transfected in human AD-293 cells incubated for 15 mins by Flexstation3 multimode microplate reader analysis
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 342.17, ALogP 4.47, HBA 3, HBD 2, PSA 49.69, QED 0.63
Compound (SMILES): Cc1ccc(-c2cccc(-c3c(C#N)c(N)nc(N4CCCCC4)c3C#N)c2)cc1
InChIKey: ACJGUIGWVDFWOL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 393.49, ALogP 5.04, HBA 5, HBD 1, PSA 89.73, QED 0.67
Compound (SMILES): CNC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3)ccc(F)c2[nH]1
InChIKey: VVXYHRQFUVFXEY-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q695T7
Assay: Inhibition of human SLC6A19 expressed in MDCK cells co-expressing human TMEM27 using 13C6/15N-L-Isoleucine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by stable isotope uptake assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.44, ALogP 5.28, HBA 2, HBD 3, PSA 73.99, QED 0.35
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(/C=C/c3ccc(N(C)C)cc3)nc2c1
InChIKey: SXTVKLLEYYGYHA-JXMROGBWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD1 (42 to 167 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 3.18, HBA 5, HBD 1, PSA 67.45, QED 0.76
Compound (SMILES): CCOC(=O)c1c(CSc2ccc(C)cc2C)n(Cc2ccc(C)cc2)c2cc(Br)c(O)c(CN(C)C)c12
InChIKey: NZAVPCFAASLFQI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG extracted from membrane (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 595.6, ALogP 7.61, HBA 6, HBD 1, PSA 54.7, QED 0.16
Compound (SMILES): NC(=O)c1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: UBKAKYFRDGQVJG-AAEUAGOBSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.36, ALogP 1.22, HBA 6, HBD 3, PSA 97.34, QED 0.66
Compound (SMILES): O=C(CN1CCOCC1)NCc1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: RGXZIMFKDQBCPH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 553.61, ALogP 4.45, HBA 8, HBD 2, PSA 97.84, QED 0.49
Compound (SMILES): Clc1ccc(C2CCCC2NCc2ccccc2)cc1Cl
InChIKey: ZTKWMCZIELMLMT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in Jump In T-REx HEK293 cells assessed as decrease in norepinephrine-induced cellular response preincubated for 1 hr followed by norepinephrine stimulation measured for 30 mins by TRACT assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 320.26, ALogP 5.42, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): OCCNCCNCc1ccccc1OCc1ccc(Cl)cc1Cl
InChIKey: MEGIFKYNNBWDEF-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: IC50 = 42420 nM (pChEMBL 4.369999885559082)
Descriptors: MW 369.29, ALogP 3.24, HBA 4, HBD 3, PSA 53.52, QED 0.56
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1
InChIKey: LVJBVXZYNQJBAD-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 induced NF-kappaB activation preincubated with compound for 1 hrs followed by TL8-506 addition and measured after 24 hrs by Quanti-blue reagent based SEAP reporter assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.45, ALogP 3.5, HBA 6, HBD 1, PSA 80.74, QED 0.64
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCC3CCOC3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: FVSHPCFEJRTBQJ-WIIYFNMSSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 480.61, ALogP 2.61, HBA 7, HBD 3, PSA 95.95, QED 0.48
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)CC3[C@H]4C[C@@H]3C4NS(=O)(=O)c3ccccc3)cc2)c[nH]1
InChIKey: GKOCJJUJNGNEQK-QLIQKORZSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 451.55, ALogP 2.28, HBA 5, HBD 4, PSA 129.97, QED 0.42
Compound (SMILES): Cc1csc(-c2ccc3nc4c(c(N)c3c2)CCCC4)c1
InChIKey: UUIMCDFDPAKGBU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using ATC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 294.42, ALogP 4.73, HBA 3, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): Cc1c(Br)cc(NC(=O)[C@H](c2ccccc2)S(=O)(=O)O)cc1Br
InChIKey: DWUBYIFZVUOBSF-AWEZNQCLSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 463.15, ALogP 4.09, HBA 3, HBD 2, PSA 83.47, QED 0.67
Compound (SMILES): C#CCNC(=O)c1cccc(NC2=NS(=O)(=O)N=C2N[C@@H](c2ccc(C)o2)C(C)(C)C)c1O
InChIKey: NAEBZTVQHZXTFQ-SFHVURJKSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 471.54, ALogP 2.5, HBA 7, HBD 4, PSA 145.39, QED 0.39
Compound (SMILES): O=C(/C=C/C=C/c1ccc(F)cc1)c1c[nH]c2ccccc12
InChIKey: NSPBBNBHJZBXBZ-LZSLGQGWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured for 20 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 291.32, ALogP 4.76, HBA 1, HBD 1, PSA 32.86, QED 0.42
Compound (SMILES): Cc1n(C[C@@H](NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)C)cc[n+]1Cc1ccccc1.[Br-]
InChIKey: PMFGQYUBFQJRRD-VZYDHVRKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 534.85 nM (pChEMBL 6.269999980926514)
Descriptors: MW 513.51, ALogP 6.02, HBA 2, HBD 2, PSA 49.94, QED 0.29