lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2ccnn2C)c1OC
InChIKey: IUYHVIMWHBTZRJ-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 461.5, ALogP 4.18, HBA 8, HBD 3, PSA 105.99, QED 0.38
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(N(C)S(=O)(=O)CCN(C)C)C2)n1
InChIKey: KIWFGPGYSRGNNW-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 581.65, ALogP 1.01, HBA 12, HBD 0, PSA 122.05, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: DWCHYMBHMUMZSQ-VUOADNOVSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 3744.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2
InChIKey: IGUVXZJTABPJJG-AURSKEAHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes by two electrode voltage-clamp assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1601.88
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JCLBZKMDXAUGFG-BDTNDASRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 633.67, ALogP -1.2, HBA 7, HBD 10, PSA 274.48, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: XFTMPDLPLCSAHY-XZOLBATGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 3717.28
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2nc[nH]n2)c1OC
InChIKey: NIZZKZVVPISYHV-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.46, ALogP 3.56, HBA 8, HBD 4, PSA 129.74, QED 0.34
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(CC4CC4)CC3)c(C(F)(F)F)c2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: IFHYNTCELNSYBE-KESTWPANSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells assessed as inhibition of cell growth incubated for 2 days by alamar blue dye based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 561.65, ALogP 4.15, HBA 8, HBD 4, PSA 119.64, QED 0.36
Compound (SMILES): C=C(CCC(C)C)c1ccc2cc(C(=O)O)ccc2c1
InChIKey: SASGHSINEYOERP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as potentiation of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: EC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 268.36, ALogP 4.99, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(F)cccc3F)CC2)c1.O=C(O)C(F)(F)F
InChIKey: SBIWOQGJSDFQPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 558.57, ALogP 2.65, HBA 6, HBD 4, PSA 153.36, QED 0.31
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccc4ccccc4c3)c3ccc(F)cc23)[C@H](O)[C@@H]1O
InChIKey: IFIIGJXRDOYWOO-NOFZIXGYSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) using GST-tagged Ubc12 and Flag-tagged Nedd8 measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 605.65, ALogP 2.75, HBA 10, HBD 4, PSA 169.66, QED 0.18
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IMQMGILIPADZIT-ZRVAWKPXSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 888, ALogP -2.23, HBA 10, HBD 10, PSA 314.42, QED 0.07
Compound (SMILES): COc1cccc(CC(=O)N2C[C@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)C[C@H]2CNc2ccccn2)c1
InChIKey: DPXBPHOGQDXQKU-ITHJLQSDSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 667.79, ALogP 2.2, HBA 9, HBD 4, PSA 176.26, QED 0.19
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccc(S(F)(F)(F)(F)F)cc3)c3ccc(F)cc23)[C@H](O)[C@@H]1O
InChIKey: HKSXLMUAZXOPJU-KSZWDZKGSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) using GST-tagged Ubc12 and Flag-tagged Nedd8 measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 681.64, ALogP 4.25, HBA 10, HBD 4, PSA 169.66, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RPQTZMUTFWXPIR-YGWUALCTSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 3824.26
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC1=O
InChIKey: KRSJMJAPAKGWLP-FAFIDUEOSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 819.96, ALogP -2.63, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)[O-])C[N@+]3(C)CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: BXOSGYRJKCYDLH-UYMYSODTSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphavbeta6 (unknown origin) by radioligand binding assay
Measurement: Ki = 0.1738 nM (pChEMBL 9.760000228881836)
Descriptors: MW 501.68, ALogP 3.57, HBA 6, HBD 1, PSA 82.87, QED 0.45
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC1=O
InChIKey: FYTXCLMMODEFHA-NGUNKWLVSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 962.12, ALogP -3.62, HBA 12, HBD 12, PSA 372.62, QED 0.06
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(S(=O)(=O)NCCCCCCN=C=S)cc3)nc2n1C1CCCC1
InChIKey: JMMUQUKOEOPQHB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full-length human CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC peptide as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 569.76, ALogP 4.93, HBA 9, HBD 2, PSA 121.58, QED 0.17
Compound (SMILES): C[C@H](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: XTAMKZXAJQJKNC-FLEXGONJSA-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 IonWork two-electrode voltage clamp method
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 388.64, ALogP 6.11, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(CN3CCOCC3)cc2)c2ccccc2)cc1OC
InChIKey: YGSOSXNRUFCZAY-UHFFFAOYSA-N
Target: Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09472
Assay: Inhibition of HIF-1alpha (unknown origin)/p300 (unknown origin) protein-protein interaction
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 482.6, ALogP 3.93, HBA 6, HBD 0, PSA 68.31, QED 0.46
Compound (SMILES): O=S(=O)(NN=C(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIKey: GRFBRNXLASCHAU-UHFFFAOYSA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03283
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 66100 nM (pChEMBL 4.179999828338623)
Descriptors: MW 370.86, ALogP 4.07, HBA 3, HBD 1, PSA 58.53, QED 0.54
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(S)nc12
InChIKey: VOFGULHPSIZMEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 376.49, ALogP 4.44, HBA 6, HBD 3, PSA 79.38, QED 0.35
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N2CCCC2CO3)ccc1-n1cnc(C)c1
InChIKey: IFZRGDQHASNZET-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 378.44, ALogP 3.08, HBA 8, HBD 1, PSA 77.33, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: ALNMARFIAQTZHD-SJEWXZJQSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 3203.52
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(N(C)S(=O)(=O)CCN(C)C)C2)n1
InChIKey: KIWFGPGYSRGNNW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 581.65, ALogP 1.01, HBA 12, HBD 0, PSA 122.05, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2
InChIKey: IGUVXZJTABPJJG-AURSKEAHSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes by two electrode voltage-clamp assay
Measurement: IC50 = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1601.88
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JCLBZKMDXAUGFG-BDTNDASRSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of human fibronectin binding to human integrin alpha5beta1 incubated for 1 hr by ELISA
Measurement: IC50 = 5944 nM (pChEMBL 5.230000019073486)
Descriptors: MW 633.67, ALogP -1.2, HBA 7, HBD 10, PSA 274.48, QED 0.06
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(CC4CC4)CC3)c(C(F)(F)F)c2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: IFHYNTCELNSYBE-KESTWPANSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells using peptide substrate and ATP incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 561.65, ALogP 4.15, HBA 8, HBD 4, PSA 119.64, QED 0.36
Compound (SMILES): C=C(CCC(C)C)c1ccc2cc(C(=O)O)ccc2c1
InChIKey: SASGHSINEYOERP-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as potentiation of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: EC50 = 72300 nM (pChEMBL 4.139999866485596)
Descriptors: MW 268.36, ALogP 4.99, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IMQMGILIPADZIT-ZRVAWKPXSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 888, ALogP -2.23, HBA 10, HBD 10, PSA 314.42, QED 0.07
Compound (SMILES): CCOC(=O)Sc1cnc(NC(C)=O)s1
InChIKey: HKTJWTUXBUULTK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/Cyclin E (unknown origin) expressed in baculovirus expression system using GST-pRb (776 to 928 residues) as substrate measured after 45 mins in presence of [gamma33P]-ATP by liquid scintillation counting method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 246.31, ALogP 2.35, HBA 6, HBD 1, PSA 68.29, QED 0.65
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC1=O
InChIKey: KRSJMJAPAKGWLP-FAFIDUEOSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 819.96, ALogP -2.63, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)[O-])C[N@+]3(C)CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: BXOSGYRJKCYDLH-UYMYSODTSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphavbeta1 (unknown origin) expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 501.68, ALogP 3.57, HBA 6, HBD 1, PSA 82.87, QED 0.45
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC1=O
InChIKey: FYTXCLMMODEFHA-NGUNKWLVSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 962.12, ALogP -3.62, HBA 12, HBD 12, PSA 372.62, QED 0.06
Compound (SMILES): C[C@H](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: XTAMKZXAJQJKNC-FLEXGONJSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.64, ALogP 6.11, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCn3cc(CCCC(=O)NCCCCC(NC(=O)CCCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCC(=O)N[C@H]5CSSC[C@@H]6NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]7CCCN7C(=O)[C@H](Cc7cnc[nH]7)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc7ccc(O)cc7)NC(=O)[C@H](CC(N)=O)NC6=O)NC5=O)nn4)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)nn3)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: ZEGWBRDJSPUKNA-YZGSGNMSSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-evoked currents by two-electrode voltage clamp assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 5673.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: ALNMARFIAQTZHD-SJEWXZJQSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 3203.52
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(N(C)S(=O)(=O)CCN(C)C)C2)n1
InChIKey: KIWFGPGYSRGNNW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110alpha/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 581.65, ALogP 1.01, HBA 12, HBD 0, PSA 122.05, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: DWCHYMBHMUMZSQ-VUOADNOVSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.824 nM (pChEMBL 9.079999923706055)
Descriptors: MW 3744.26
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JCLBZKMDXAUGFG-BDTNDASRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human fibronectin binding to human Integrin alpha2b beta3 receptor incubated for 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 633.67, ALogP -1.2, HBA 7, HBD 10, PSA 274.48, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: XFTMPDLPLCSAHY-XZOLBATGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 3717.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RPQTZMUTFWXPIR-YGWUALCTSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.143 nM (pChEMBL 9.850000381469727)
Descriptors: MW 3824.26
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)[O-])C[N@+]3(C)CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: BXOSGYRJKCYDLH-UYMYSODTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.68, ALogP 3.57, HBA 6, HBD 1, PSA 82.87, QED 0.45
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@H](/C(F)=C/CCS)OC1=O
InChIKey: RSMQIIFSOGKAHA-DIMZFLTBSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 51.36 nM (pChEMBL 7.289999961853027)
Descriptors: MW 514.67, ALogP 2.64, HBA 9, HBD 3, PSA 109.75, QED 0.42
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)[O-])C[N@+]3(C)CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: BXOSGYRJKCYDLH-UYMYSODTSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to human vitronectin incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 501.68, ALogP 3.57, HBA 6, HBD 1, PSA 82.87, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: XFTMPDLPLCSAHY-XZOLBATGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 3717.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RPQTZMUTFWXPIR-YGWUALCTSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.171 nM (pChEMBL 9.770000457763672)
Descriptors: MW 3824.26
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1
InChIKey: NOEOUVNROHOIIO-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 483.98, ALogP 4.38, HBA 7, HBD 2, PSA 118.37, QED 0.42
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)[O-])C[N@+]3(C)CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: BXOSGYRJKCYDLH-UYMYSODTSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 501.68, ALogP 3.57, HBA 6, HBD 1, PSA 82.87, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WFOQDQGIXZBIJD-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 452.84, ALogP 5.97, HBA 4, HBD 1, PSA 72.2, QED 0.41
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1
InChIKey: NOEOUVNROHOIIO-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 483.98, ALogP 4.38, HBA 7, HBD 2, PSA 118.37, QED 0.42
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)[O-])C[N@+]3(C)CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: BXOSGYRJKCYDLH-UYMYSODTSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphavbeta6 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 501.68, ALogP 3.57, HBA 6, HBD 1, PSA 82.87, QED 0.45
Compound (SMILES): C=Cc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1
InChIKey: ZNAZHESUGRNUOY-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.44, ALogP 4.94, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WFOQDQGIXZBIJD-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.84, ALogP 5.97, HBA 4, HBD 1, PSA 72.2, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: XFTMPDLPLCSAHY-XZOLBATGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ73
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.115 nM (pChEMBL 9.9399995803833)
Descriptors: MW 3717.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RPQTZMUTFWXPIR-YGWUALCTSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ73
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 3824.26
Compound (SMILES): C=Cc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1
InChIKey: ZNAZHESUGRNUOY-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.44, ALogP 4.94, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RPQTZMUTFWXPIR-YGWUALCTSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 3.167 nM (pChEMBL 8.5)
Descriptors: MW 3824.26
Compound (SMILES): O=S(=O)(NN=C(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIKey: GRFBRNXLASCHAU-UHFFFAOYSA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03282
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 66100 nM (pChEMBL 4.179999828338623)
Descriptors: MW 370.86, ALogP 4.07, HBA 3, HBD 1, PSA 58.53, QED 0.54
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N2CCCC2CO3)ccc1-n1cnc(C)c1
InChIKey: IFZRGDQHASNZET-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 378.44, ALogP 3.08, HBA 8, HBD 1, PSA 77.33, QED 0.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2
InChIKey: IGUVXZJTABPJJG-AURSKEAHSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes by two electrode voltage-clamp assay
Measurement: IC50 = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1601.88
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N2CCCC2CO3)ccc1-n1cnc(C)c1
InChIKey: IFZRGDQHASNZET-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 378.44, ALogP 3.08, HBA 8, HBD 1, PSA 77.33, QED 0.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2
InChIKey: IGUVXZJTABPJJG-AURSKEAHSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes by two electrode voltage-clamp assay
Measurement: IC50 = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1601.88
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N2CCCC2CO3)ccc1-n1cnc(C)c1
InChIKey: IFZRGDQHASNZET-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 378.44, ALogP 3.08, HBA 8, HBD 1, PSA 77.33, QED 0.75
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N2CCCC2CO3)ccc1-n1cnc(C)c1
InChIKey: IFZRGDQHASNZET-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 378.44, ALogP 3.08, HBA 8, HBD 1, PSA 77.33, QED 0.75
Compound (SMILES): CN(C)CCCOc1ccc(CN(C)c2nc3ccc(Oc4ccc(C#N)cc4)cc3s2)cc1.O=C(O)C(F)(F)F
InChIKey: RIDINCNYNSEPRT-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as decrease in KCl-induced calcium mobilization measured after 600 secs post compound addition and 300 secs post KCl addition in presence of CaV1 blocker nifedipine by calcium 4 dye-based FLIPR assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 472.61, ALogP 5.93, HBA 7, HBD 0, PSA 61.62, QED 0.27
Compound (SMILES): NC(=O)c1cccc2c(NCc3c(F)cccc3C(F)(F)F)nc(NCc3c[nH]cn3)nc12
InChIKey: YBNKPSUBISWAPO-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 459.41, ALogP 3.83, HBA 6, HBD 4, PSA 121.61, QED 0.31
Compound (SMILES): c1cnc(-c2nc(-c3ccncc3)cs2)nc1
InChIKey: OQRWVNZZKORFKR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in supersomes (unknown origin) using 7-methoxy-4-trifloromethyl coumarone as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 935.46 nM (pChEMBL 6.03000020980835)
Descriptors: MW 240.29, ALogP 2.66, HBA 5, HBD 0, PSA 51.56, QED 0.69
Compound (SMILES): Cc1ccc2nc(/C(Cc3ccccc3)=N/O)oc2c1
InChIKey: TYQZKQFJBZBTJJ-NBVRZTHBSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 1 to 5 mins followed by substrate addition
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 266.3, ALogP 3.56, HBA 4, HBD 1, PSA 58.62, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCCCC5)C4)c3c2)cn1
InChIKey: TUUIAMOHBGQSPI-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin) using lipid substrate after 40 mins by kinase-Glo assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 431.54, ALogP 4.29, HBA 6, HBD 1, PSA 80.24, QED 0.65
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OC3CCN(C(C)=O)CC3)c(S(C)(=N)=O)c2)cc1
InChIKey: ZUFDLKSGVSNRHY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused to the ROR gamma ligand-binding domain assessed as inhibition of transcriptional activity after 18 hrs by luminescence-based luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.73, ALogP 4.53, HBA 6, HBD 1, PSA 107.84, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cnc(OCc2ccccc2)nc1Cl
InChIKey: ZHEYKSYFWQGXGB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 265.66, ALogP 2.62, HBA 5, HBD 0, PSA 78.15, QED 0.48
Compound (SMILES): CCNS(=O)(=O)c1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIKey: NUSJWFJNHMHOIW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 342.42, ALogP 2.5, HBA 4, HBD 1, PSA 68.17, QED 0.79
Compound (SMILES): Clc1ccc2c(Nc3cc(CN4CCOCC4)cc(NCCN4CCCCC4)c3)ccnc2c1
InChIKey: YPLICUFDFKHGBN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 480.06, ALogP 5.36, HBA 6, HBD 2, PSA 52.66, QED 0.45
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3ccccn3)cnn12
InChIKey: XFKILQWTMMRNPP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 279.26, ALogP 0.87, HBA 6, HBD 2, PSA 104.62, QED 0.57
Compound (SMILES): CC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1.Cl.Cl
InChIKey: BCCQNBXHUMKLFW-HNQRYHMESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.65, ALogP 6.03, HBA 4, HBD 1, PSA 58.22, QED 0.35