lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ncc(-c3ccn[nH]3)n2n1
InChIKey: NHPCBYZJPFVBOT-GFCCVEGCSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full-length human recombinant FLAG-tagged ATR/c-Myc-tagged ATRIP using p53 as substrate incubated for 30 mins in presence of ATP by fluorescence based assay
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 364.41, ALogP 1.74, HBA 8, HBD 1, PSA 89.16, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2F)n(C2CCS(=O)(=O)C2)n1
InChIKey: NJLNWMMMFIEHFN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 3919 nM (pChEMBL 5.409999847412109)
Descriptors: MW 401.85, ALogP 2.36, HBA 6, HBD 1, PSA 90.29, QED 0.83
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(C/C=C/c4cc(F)ccc4F)C[C@@H]3C(=O)O)c2c1
InChIKey: XSSZBMPRNHMAKY-VJZHMDQISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 499.53, ALogP 4.38, HBA 5, HBD 1, PSA 65.9, QED 0.47
Compound (SMILES): CN1CCCC1c1cc2cc(O)ccc2o1
InChIKey: NGISPBRYVSLHBT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membrane incubated for 3 hrs by scinitillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 217.27, ALogP 2.91, HBA 3, HBD 1, PSA 36.61, QED 0.8
Compound (SMILES): C[C@H](CC[C@](C)(O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BVBRUQYHUXKZMQ-UNDMJTHNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 456.63, ALogP 7.05, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Sc3cnc(N4CCC(C)(N)CC4)cn3)nc2n1C1CCCC1
InChIKey: GVCQNZMEWRAQES-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.64, ALogP 3.51, HBA 9, HBD 1, PSA 106.06, QED 0.55
Compound (SMILES): CCCNc1ccc2ncc(-c3ccc4[nH]ncc4c3)n2n1
InChIKey: CZZCAOGIEGXMBZ-UHFFFAOYSA-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) / GST-tagged CyclinA2 (1 to 432 residues) expressed in baculovirus expression system preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 292.35, ALogP 3.09, HBA 5, HBD 2, PSA 70.9, QED 0.61
Compound (SMILES): Cc1cc(C)c(C(=O)c2sc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N)c(C)c1
InChIKey: HZPVUKVIGLCUPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 435.6, ALogP 4.38, HBA 7, HBD 2, PSA 74.49, QED 0.58
Compound (SMILES): C[N+]1(C)CC[C@@H](Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: VUPBXVOBUWSAOS-BXZGFBCESA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 294.42, ALogP 4.08, HBA 1, HBD 0, PSA 9.23, QED 0.61
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2cc1OC
InChIKey: UAQFERXHHSHKOB-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluorescence polarization assay
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 528.7, ALogP 5.24, HBA 8, HBD 2, PSA 74.78, QED 0.26
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C2CCC(F)(F)CC2)n1
InChIKey: CPLDBNDXSHNGDP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 418.27, ALogP 5.27, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(F)c(Cl)c2)n(C2CCS(=O)(=O)C2)n1
InChIKey: GNRYTTSCHILNOT-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.85, ALogP 2.52, HBA 5, HBD 1, PSA 81.06, QED 0.88
Compound (SMILES): COCC[C@@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HWAIKCHQQOQKDK-TWOCBBPNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 446.72, ALogP 6.52, HBA 3, HBD 2, PSA 49.69, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)COc2ccc3ccccc3c2)n(C2CCS(=O)(=O)C2)n1
InChIKey: IKJLRMBZHYBJKP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.47, ALogP 2.72, HBA 6, HBD 1, PSA 90.29, QED 0.71
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(Sc4cnc(N5CCC(C)(N)CC5)cn4)cn3)nc2n1C1CCCC1
InChIKey: VZRSKDGQLKJJKC-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 572.74, ALogP 4.65, HBA 11, HBD 2, PSA 130.98, QED 0.32
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CCCc4ccccc4)CC3)c2cc1OC
InChIKey: KNLMZFKJTDDDQH-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluorescence polarization assay
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 506.7, ALogP 4.52, HBA 8, HBD 2, PSA 74.78, QED 0.33
Compound (SMILES): O=C(O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: KMINHKPRVBVGTB-GOAMFRDGSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 793.92, ALogP 4.16, HBA 6, HBD 4, PSA 165.22, QED 0.17
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Br)cc2)n(C2CCS(=O)(=O)C2)n1
InChIKey: XPFVAGIHKLBHBE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.31, ALogP 2.33, HBA 6, HBD 1, PSA 90.29, QED 0.79
Compound (SMILES): O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: VRVDYUWSVHOTGX-LLULLSGYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 897.09, ALogP 5.44, HBA 6, HBD 4, PSA 157.02, QED 0.11
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: RYJNFZHRIUROTH-MQTGOYKESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q02242
Assay: Inhibition of mouse recombinant PD-1/PD-L1 interaction preincubated with compound for 2 hrs followed by PD-1 protein addition and measured after 1.5 hrs by by inhibitor screening ELISA assay pair kit method
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1598.79
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIKey: GAONFNHSQRTFJA-JTQLQIEISA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.2, ALogP 3.63, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc(N)nc3)nn2)C[C@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: RZHUMJSINYZTBK-KXBFYZLASA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 125.08 nM (pChEMBL 6.900000095367432)
Descriptors: MW 551.96, ALogP 4.78, HBA 8, HBD 2, PSA 128.26, QED 0.48
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)ncc3F)cc2n1C(C)C
InChIKey: ZDEBEWQYXJZQRS-YVGXBJCXSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 693.23, ALogP 6.73, HBA 12, HBD 2, PSA 132.79, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(C(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: WNFJJYYSPSOHNI-WWXZFJFBSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1238.54
Compound (SMILES): NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: SZIZBLVUYFEBFN-WVUFRTKPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1034.31
Compound (SMILES): COC(=O)N1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc12
InChIKey: FRCOPIZAOPFHPW-JSJNYSNDSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 572.65, ALogP 1.41, HBA 12, HBD 3, PSA 187.68, QED 0.39
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Antagonist activity at recombinant human alpha4beta1delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): Cc1nc(N2CCC(O)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: YTDAMDXDSPIYMI-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 478.41, ALogP 4.67, HBA 8, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(C/C=C/c4cc(F)ccc4F)C[C@@H]3C(=O)O)c2c1
InChIKey: XSSZBMPRNHMAKY-VJZHMDQISA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 using pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 499.53, ALogP 4.38, HBA 5, HBD 1, PSA 65.9, QED 0.47
Compound (SMILES): CCCNc1ccc2ncc(-c3ccc4[nH]ncc4c3)n2n1
InChIKey: CZZCAOGIEGXMBZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of full-length N-terminal GST-tagged human CDK5 (1 to 292 residues) /p25 (99 to 307 residues) expressed in baculovirus expression system preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 292.35, ALogP 3.09, HBA 5, HBD 2, PSA 70.9, QED 0.61
Compound (SMILES): Cc1cc(C)c(C(=O)c2sc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N)c(C)c1
InChIKey: HZPVUKVIGLCUPG-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 435.6, ALogP 4.38, HBA 7, HBD 2, PSA 74.49, QED 0.58
Compound (SMILES): C[N+]1(C)CC[C@@H](Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: VUPBXVOBUWSAOS-BXZGFBCESA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]-epibatidine from human alpha4beta2 nAChR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 294.42, ALogP 4.08, HBA 1, HBD 0, PSA 9.23, QED 0.61
Compound (SMILES): CCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: NXPXTIKDUKRMJQ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489) expressed in baculovirus infected Sf9 insect cells using fluorogenic HDAC substrate measured after 30 mins by fluorimetry
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 421.89, ALogP 3.79, HBA 7, HBD 3, PSA 110.75, QED 0.32
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: RYJNFZHRIUROTH-MQTGOYKESA-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 by surface plasmon resonance analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1598.79
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIKey: GAONFNHSQRTFJA-JTQLQIEISA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 329.2, ALogP 3.63, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Antagonist activity at recombinant human alpha4beta1delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): Cc1nc(N2CCC(O)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: YTDAMDXDSPIYMI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 478.41, ALogP 4.67, HBA 8, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(C/C=C/c4cc(F)ccc4F)C[C@@H]3C(=O)O)c2c1
InChIKey: XSSZBMPRNHMAKY-VJZHMDQISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by fluorescence based microtiter plate reader assay
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 499.53, ALogP 4.38, HBA 5, HBD 1, PSA 65.9, QED 0.47
Compound (SMILES): CCCNc1ccc2ncc(-c3ccc4[nH]ncc4c3)n2n1
InChIKey: CZZCAOGIEGXMBZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of full-length N-terminal GST-tagged human CDK9 (1 to 372 residues) /His-tagged Cyclin T1 (1 to 726 residues) expressed in baculovirus expression system preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 2078 nM (pChEMBL 5.679999828338623)
Descriptors: MW 292.35, ALogP 3.09, HBA 5, HBD 2, PSA 70.9, QED 0.61
Compound (SMILES): Cc1cc(C)c(C(=O)c2sc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N)c(C)c1
InChIKey: HZPVUKVIGLCUPG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 435.6, ALogP 4.38, HBA 7, HBD 2, PSA 74.49, QED 0.58
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIKey: GAONFNHSQRTFJA-JTQLQIEISA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 329.2, ALogP 3.63, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2gamma2 GABAA receptor expressed in HEK by FMP assay
Measurement: Ki = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): C[N+]1(C)CC[C@@H](Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: VUPBXVOBUWSAOS-BXZGFBCESA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response treated for 1 sec in presence of acetylcholine at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 294.42, ALogP 4.08, HBA 1, HBD 0, PSA 9.23, QED 0.61
Compound (SMILES): FC(F)(F)c1c(Cl)ccc(-n2ccnn2)c1Cl
InChIKey: XVFXHCLMGYJAQI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of human recombinant nAChRalpha4/beta2 incubated for 120 mins by radiometric scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.05, ALogP 3.59, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)ncc3F)cc2n1C(C)C
InChIKey: ZDEBEWQYXJZQRS-YVGXBJCXSA-N
Target: CDK2/Cyclin-E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK2/Cyclin E2 expressed in Sf9 insect cells incubated for 20 mins followed by [33P]gamma-ATP addition and measured after 2 hrs by radiometric HotSpot Kinase assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 693.23, ALogP 6.73, HBA 12, HBD 2, PSA 132.79, QED 0.19
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2gamma2 GABAA receptor expressed in HEK by FMP assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)ncc3F)cc2n1C(C)C
InChIKey: ZDEBEWQYXJZQRS-YVGXBJCXSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK3/Cyclin E expressed in Sf9 insect cells incubated for 20 mins followed by [33P]gamma-ATP addition and measured after 2 hrs by radiometric HotSpot Kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 693.23, ALogP 6.73, HBA 12, HBD 2, PSA 132.79, QED 0.19
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha2beta2gamma2 GABAA receptor expressed in HEK cells by FMP assay
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CCCNc1ccc2ncc(-c3ccc4[nH]ncc4c3)n2n1
InChIKey: CZZCAOGIEGXMBZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/CyclinB1 preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 3137 nM (pChEMBL 5.5)
Descriptors: MW 292.35, ALogP 3.09, HBA 5, HBD 2, PSA 70.9, QED 0.61
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)ncc3F)cc2n1C(C)C
InChIKey: ZDEBEWQYXJZQRS-YVGXBJCXSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells incubated for 20 mins followed by [33P]gamma-ATP addition and measured after 2 hrs by radiometric HotSpot Kinase assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 693.23, ALogP 6.73, HBA 12, HBD 2, PSA 132.79, QED 0.19
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha2beta2gamma2 GABAA receptor expressed in HEK cells by FMP assay
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)ncc3F)cc2n1C(C)C
InChIKey: ZDEBEWQYXJZQRS-YVGXBJCXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant full length N-terminal GST/His6-fusion tagged human CDK5/P25 expressed in Sf9 insect cells incubated for 20 mins followed by [33P]gamma-ATP addition and measured after 2 hrs by radiometric HotSpot Kinase assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 693.23, ALogP 6.73, HBA 12, HBD 2, PSA 132.79, QED 0.19
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha3beta2gamma2 GABAA receptor expressed in HEKcells by FMP assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)ncc3F)cc2n1C(C)C
InChIKey: ZDEBEWQYXJZQRS-YVGXBJCXSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK6/Cyclin D3 expressed in Sf9 insect cells incubated for 20 mins followed by [33P]gamma-ATP addition and measured after 2 hrs by radiometric HotSpot Kinase assay
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 693.23, ALogP 6.73, HBA 12, HBD 2, PSA 132.79, QED 0.19
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha3beta2gamma2 GABAA receptor expressed in HEKcells by FMP assay
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)ncc3F)cc2n1C(C)C
InChIKey: ZDEBEWQYXJZQRS-YVGXBJCXSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin) incubated for 20 mins followed by [33P]gamma-ATP addition and measured after 2 hrs by radiometric HotSpot Kinase assay
Measurement: IC50 = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 693.23, ALogP 6.73, HBA 12, HBD 2, PSA 132.79, QED 0.19
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha5beta2gamma2 GABAA receptor expressed in HEK cells by FMP assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)ncc3F)cc2n1C(C)C
InChIKey: ZDEBEWQYXJZQRS-YVGXBJCXSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK12/Cyclin K expressed in Sf9 insect cells incubated for 20 mins followed by [33P]gamma-ATP addition and measured after 2 hrs by radiometric HotSpot Kinase assay
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 693.23, ALogP 6.73, HBA 12, HBD 2, PSA 132.79, QED 0.19
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha5beta2gamma2 GABAA receptor expressed in HEK cells by FMP assay
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)ncc3F)cc2n1C(C)C
InChIKey: ZDEBEWQYXJZQRS-YVGXBJCXSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK13/Cyclin K expressed in Sf9 insect cells incubated for 20 mins followed by [33P]gamma-ATP addition and measured after 2 hrs by radiometric HotSpot Kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 693.23, ALogP 6.73, HBA 12, HBD 2, PSA 132.79, QED 0.19
Compound (SMILES): CCCNc1ccc2ncc(-c3ccc4[nH]ncc4c3)n2n1
InChIKey: CZZCAOGIEGXMBZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 expressed in bacterial expression system using histone H1 as substrate in presence of ATP at measured after 30 mins by ADP-Glo assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 292.35, ALogP 3.09, HBA 5, HBD 2, PSA 70.9, QED 0.61
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at recombinant human alpha1beta2delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: Ki = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)N1CCCC1)C2
InChIKey: AGPCPYSTRMOJMO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 436.49, ALogP 4.34, HBA 5, HBD 0, PSA 71.7, QED 0.61
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIKey: GAONFNHSQRTFJA-JTQLQIEISA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 329.2, ALogP 3.63, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CC(=O)N1Cc2ccc(OCc3c(C)nnn3-c3ccc(F)cc3)nc2C1
InChIKey: IGANKKXNZYWZFN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 367.38, ALogP 2.55, HBA 6, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at recombinant human alpha1beta2delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIKey: GAONFNHSQRTFJA-JTQLQIEISA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.2, ALogP 3.63, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Antagonist activity at recombinant human alpha4beta1delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIKey: GAONFNHSQRTFJA-JTQLQIEISA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 329.2, ALogP 3.63, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Antagonist activity at recombinant human alpha4beta1delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIKey: GAONFNHSQRTFJA-JTQLQIEISA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 329.2, ALogP 3.63, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha1beta2gamma2 GABAA receptor expressed in HEK by FMP assay
Measurement: Ki = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha1beta2gamma2 GABAA receptor expressed in HEK by FMP assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha2beta2gamma2 GABAA receptor expressed in HEK cells by FMP assay
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha2beta2gamma2 GABAA receptor expressed in HEK cells by FMP assay
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha3beta2gamma2 GABAA receptor expressed in HEKcells by FMP assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha3beta2gamma2 GABAA receptor expressed in HEKcells by FMP assay
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Antagonist activity at human alpha5beta2gamma2 GABAA receptor expressed in HEK cells by FMP assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIKey: DCGKLGYFWMHNPR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Antagonist activity at human alpha5beta2gamma2 GABAA receptor expressed in HEK cells by FMP assay
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 315.42, ALogP 2.25, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): O=c1[nH]c2ccccc2n2c(-c3ccc(Cl)c(Cl)c3)ccc12
InChIKey: PFDKVPXBFOSSBP-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 12980 nM (pChEMBL 4.889999866485596)
Descriptors: MW 329.19, ALogP 4.75, HBA 2, HBD 1, PSA 37.27, QED 0.54
Compound (SMILES): CC(C)C(=O)c1c(O)c2c(c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C
InChIKey: JQOOCQQOCBSNIP-RTBURBONSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3Cc2cccc(OCCCCC(=O)NO)n2)o1
InChIKey: OUWGVHNEPISDJV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 437.46, ALogP 2.47, HBA 10, HBD 3, PSA 154.21, QED 0.2
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)OCc1ccccc1
InChIKey: ZEIZHTBOTDUSJX-SVFBPWRDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.52, ALogP 2.36, HBA 6, HBD 1, PSA 84.94, QED 0.53
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(O)O)NC(=O)c2csc(-c3ccccc3)n2)CC1
InChIKey: FOVNGFZIMIUBIS-KRWDZBQOSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of tritium-labeled 2MeSADP from human P2Y12 expressed in CHO cells measured after 2 hrs by scintillation counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 524.54, ALogP 2.17, HBA 7, HBD 3, PSA 149.37, QED 0.33
Compound (SMILES): COc1ccccc1-c1cccc(C(=O)NC(CN)c2ccc(O)cc2)c1.Cl
InChIKey: ZFSSGONXOALCBY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 362.43, ALogP 3.5, HBA 4, HBD 3, PSA 84.58, QED 0.63
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1c(F)c(O)c(O)c(O)c1F
InChIKey: HKIDKGAVZHWYFI-ASSNKEHSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 494.36, ALogP 2.51, HBA 11, HBD 8, PSA 197.37, QED 0.2
Compound (SMILES): Cc1cnccc1-c1[nH]c2ccc(C3CCNCC3)cc2c1C(C)C
InChIKey: YSFYNIYROSTAMV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 333.48, ALogP 5.13, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: ONMHKRUPIQFGLQ-WLSFMUJOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 770.93, ALogP 2.33, HBA 8, HBD 6, PSA 209.26, QED 0.1
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SHAAKPNCJJAATO-NKYRPOHVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 520.38, ALogP 1.75, HBA 10, HBD 4, PSA 134.78, QED 0.37
Compound (SMILES): Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ncccc12
InChIKey: PKNAWOSDGDUQEP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.46, ALogP 4.25, HBA 5, HBD 1, PSA 80.52, QED 0.59
Compound (SMILES): CC(C)C(=O)c1c(O)c2c(c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: JQOOCQQOCBSNIP-RBUKOAKNSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccc(-c2ccccc2)cc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: SXGHUUUXHGJESI-MFZWHCTPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 588.75, ALogP 3.64, HBA 5, HBD 4, PSA 133.47, QED 0.2
Compound (SMILES): O=S(=O)(O)Cc1cn(-c2cccc(-n3cc(CS(=O)(=O)O)nn3)c2)nn1
InChIKey: MHTXKCJBHOPMNO-UHFFFAOYSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Competitive inhibition of bovine pancreatic RNase A using 2',3'-cCMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 400.4, ALogP -0.38, HBA 10, HBD 2, PSA 170.16, QED 0.52
Compound (SMILES): COc1cccc(Cn2c(=O)oc3cc(-c4ccc5[nH]c(C(=O)NC6CC6)cc5c4)ccc32)c1
InChIKey: PFJASOJVYKLDPJ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.5, ALogP 4.69, HBA 5, HBD 2, PSA 89.26, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccccc1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: MPOBSHNWEIVNQO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 331.34, ALogP 4.28, HBA 5, HBD 2, PSA 96.74, QED 0.43