lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: BTQGUEUGZMUVNJ-WFYQZXEFSA-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 = 0.328 nM (pChEMBL 9.479999542236328)
Descriptors: MW 3666.15
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(NS(=O)(=O)CCN(C)C)C2)n1
InChIKey: DPEQMYIZBXDATE-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 567.62, ALogP 0.66, HBA 12, HBD 1, PSA 130.84, QED 0.37
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(F)c3)cc21
InChIKey: RNXMXSRYMNNORX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 315.32, ALogP 3.07, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CCNC(=O)C3)ncc2n1
InChIKey: ASHSIYGEBRVONJ-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 10 mins in presence of EDA-GTP-Dy647P1 by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 501.66, ALogP 4.23, HBA 8, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): O=C(O)c1cc2cc(/C=C/c3ccccc3)ccc2cc1O
InChIKey: CLYTYBSLQVGWSS-VOTSOKGWSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as inhibition of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 290.32, ALogP 4.41, HBA 2, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): Cc1ccnn1-c1cccc([C@H](CC(=O)[O-])C[N+]2(C)CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: FNDMWTXEBTVCPM-YNGTVUGESA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 487.65, ALogP 3.26, HBA 6, HBD 1, PSA 82.87, QED 0.47
Compound (SMILES): C/C(=N\O)N(C)CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
InChIKey: HCAPKVUYVLOOHA-IZYHBKOJSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298 residues)/cyclin A2 (1 to 432 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 549.63, ALogP 4.9, HBA 9, HBD 2, PSA 107.59, QED 0.15
Compound (SMILES): O=C(O)c1cc2cc(/C=C/c3ccccc3)ccc2cc1O
InChIKey: CLYTYBSLQVGWSS-VOTSOKGWSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as inhibition of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 290.32, ALogP 4.41, HBA 2, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): Cc1ccnn1-c1cccc([C@H](CC(=O)[O-])C[N+]2(C)CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: FNDMWTXEBTVCPM-YNGTVUGESA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 487.65, ALogP 3.26, HBA 6, HBD 1, PSA 82.87, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: BTQGUEUGZMUVNJ-WFYQZXEFSA-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 = 4.066 nM (pChEMBL 8.390000343322754)
Descriptors: MW 3666.15
Compound (SMILES): Cc1ccnn1-c1cccc([C@H](CC(=O)[O-])C[N+]2(C)CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: FNDMWTXEBTVCPM-YNGTVUGESA-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.65, ALogP 3.26, HBA 6, HBD 1, PSA 82.87, QED 0.47
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIKey: VWBUFGGJMMUSBL-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 357.34, ALogP 4.4, HBA 3, HBD 2, PSA 70.25, QED 0.53
Compound (SMILES): Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)ccn1
InChIKey: ZDESNDWWUUVJLG-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (PROTEIN COMPLEX), Homo sapiens
UniProt: P51787
Assay: Inhibition of human KCNQ1/KCNE1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 446.56, ALogP 5.32, HBA 7, HBD 2, PSA 75.62, QED 0.43
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3cccc(F)c3C(F)(F)F)cc12
InChIKey: SBJYGLWYBXZUAW-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 457.39, ALogP 4.58, HBA 6, HBD 1, PSA 88.75, QED 0.46
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(C)[C@@H](c2ccccc2)CO3)ccc1-n1cnc(C)c1
InChIKey: HAWQWUJQWFQCIG-HXUWFJFHSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.5, ALogP 4.29, HBA 8, HBD 1, PSA 77.33, QED 0.51
Compound (SMILES): O=S(=O)(CCCl)N/N=C(\c1ccccc1)c1ccc(O)cc1
InChIKey: RXEGCWQUNPTZJE-BMRADRMJSA-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 = 55040 nM (pChEMBL 4.260000228881836)
Descriptors: MW 338.82, ALogP 2.3, HBA 4, HBD 2, PSA 78.76, QED 0.48
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3cccc(F)c3C(F)(F)F)cc12
InChIKey: SBJYGLWYBXZUAW-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 457.39, ALogP 4.58, HBA 6, HBD 1, PSA 88.75, QED 0.46
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(C)[C@@H](c2ccccc2)CO3)ccc1-n1cnc(C)c1
InChIKey: HAWQWUJQWFQCIG-HXUWFJFHSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.5, ALogP 4.29, HBA 8, HBD 1, PSA 77.33, QED 0.51
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3cccc(F)c3C(F)(F)F)cc12
InChIKey: SBJYGLWYBXZUAW-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 457.39, ALogP 4.58, HBA 6, HBD 1, PSA 88.75, QED 0.46
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(C)[C@@H](c2ccccc2)CO3)ccc1-n1cnc(C)c1
InChIKey: HAWQWUJQWFQCIG-HXUWFJFHSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.5, ALogP 4.29, HBA 8, HBD 1, PSA 77.33, QED 0.51
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3cccc(F)c3C(F)(F)F)cc12
InChIKey: SBJYGLWYBXZUAW-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 457.39, ALogP 4.58, HBA 6, HBD 1, PSA 88.75, QED 0.46
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(C)[C@@H](c2ccccc2)CO3)ccc1-n1cnc(C)c1
InChIKey: HAWQWUJQWFQCIG-HXUWFJFHSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.5, ALogP 4.29, HBA 8, HBD 1, PSA 77.33, QED 0.51
Compound (SMILES): CN(CCCCCN1C(=O)c2ccccc2S1(=O)=O)Cc1ccccc1
InChIKey: OYAMBDAIKGEMDJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 372.49, ALogP 3.13, HBA 4, HBD 0, PSA 57.69, QED 0.67
Compound (SMILES): COc1cccc([C@H](O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1
InChIKey: GTVRJNNFXVMASB-TZHYSIJRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-DBD fused human PPARgamma ligand binding domain expressed in UAS-bla HEL 293H cells preincubated for 16 hrs followed by FRET substrate addition and measured after 2 hrs by TR-FRET assay
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 373.43, ALogP 2.7, HBA 6, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc(Sc3cc(=O)n(O)c(=O)[nH]3)cc2)cc1OC
InChIKey: VFQDFESUBBNARZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 372.4, ALogP 2.61, HBA 7, HBD 2, PSA 93.55, QED 0.53
Compound (SMILES): CC(C)(C)CNc1nc(NCC(C)(C)C)nc(-c2cccc(N)n2)n1
InChIKey: WSBQTNQHIJTYLI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 343.48, ALogP 3.43, HBA 7, HBD 3, PSA 101.64, QED 0.76
Compound (SMILES): Cc1cccc(N2CCN(CCC(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)c1C
InChIKey: XNRHBZXLFAHYIW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 188.8 nM (pChEMBL 6.71999979019165)
Descriptors: MW 417.55, ALogP 3.53, HBA 4, HBD 0, PSA 43.86, QED 0.7
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC12CC2
InChIKey: IRTRJLQCXCTQBK-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 514.5, ALogP 5.29, HBA 4, HBD 2, PSA 60.08, QED 0.37
Compound (SMILES): CCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(C4CC4)cn23)CC1
InChIKey: MBQVMCYFJLKYTL-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 423.95, ALogP 3.98, HBA 5, HBD 0, PSA 53.74, QED 0.62
Compound (SMILES): Clc1ccc(-c2nc3ccc(C4CC4)cn3c2CN2CCOCC2)cc1
InChIKey: NZZCXCBISCYYSL-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.88, ALogP 4.36, HBA 4, HBD 0, PSA 29.77, QED 0.69
Compound (SMILES): COc1cccc(C(=O)N(Cc2cccc(-c3cn4c(n3)CCC4)c2)CC2CCC2)c1
InChIKey: FAWBSWIPJHTAOZ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.54, ALogP 4.95, HBA 4, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1
InChIKey: KPOFRWYZAASAIZ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.49, ALogP 2.86, HBA 4, HBD 1, PSA 72.63, QED 0.9
Compound (SMILES): CCN1CCN(C2CCN(C(=O)COc3ccc(-c4ccccc4F)cc3)CC2)CC1
InChIKey: SGLADPJLVFJEPA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Aedes aegypti
UniProt: Q6A2E2
Assay: Inhibition of recombinant Aedes aegypti AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 425.55, ALogP 3.5, HBA 4, HBD 0, PSA 36.02, QED 0.71
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cncc(Cl)n3)n2)CC1
InChIKey: MEWHAARPVJKYDP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 459.88, ALogP 4.96, HBA 7, HBD 2, PSA 88.51, QED 0.61
Compound (SMILES): CC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1
InChIKey: ONNZBWRDFXPSNM-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Biological Assay: To optimize p97 inhibitors, the C-5 trifluoromethylated trifluoromethylated indole 12 was generated as a promising lead structure. In the ADP-Glo assay, it was determined that this compound exhibits a 5.96±1.66 μM IC50 value (Table 1), after which the effect of replacing the CF3 with an SF5-group at the C-5 position as shown for compound 13 was explored. The ADP-Glo assay can be conducted as described in Chou, T.-F.; Bulfer, S. L.; Weihl, C. C.; Li, K.; Lis, L. G.; Walters, M. A.; Schoenen, F. J.; Lin, H. J.; Deshaies, R. J.; Arkin, M. R., Specific inhibition of p97/VCP atpase and kinetic analysis demonstrate interaction between D1 and D2 ATPase domains. J. Mol. Biol. 2014, 426, 2886-2899.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 491.66, ALogP 4.48, HBA 4, HBD 2, PSA 54.61, QED 0.51
Compound (SMILES): Cc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: HOLWDHRFWFZKMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 429.55, ALogP 5.31, HBA 4, HBD 1, PSA 46.09, QED 0.57
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1
InChIKey: RQRJJSVAJSUINU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 448.36, ALogP 4.17, HBA 8, HBD 2, PSA 112.3, QED 0.56
Compound (SMILES): O=C(CCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1F)CCN3C(=O)CC2
InChIKey: RAHZYUSXDZLMAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 479.53, ALogP 4.78, HBA 5, HBD 0, PSA 66.65, QED 0.48
Compound (SMILES): CCC(=O)N(CC)Cc1nc2c(N)nc3cc(-c4ccn[nH]4)ccc3c2n1CC
InChIKey: NYBLTNWFYNMALG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at human NLRP3
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 391.48, ALogP 3.34, HBA 6, HBD 2, PSA 105.72, QED 0.52
Compound (SMILES): CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCN1CCN(c2ccccc2F)CC1
InChIKey: NGEAUSNALPHRGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 452.53, ALogP 4.34, HBA 6, HBD 0, PSA 62.99, QED 0.3
Compound (SMILES): COc1ccc(Sc2cc(=O)n(O)c(=O)[nH]2)cc1
InChIKey: YAAVIDVTPMEBPB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 266.28, ALogP 0.93, HBA 6, HBD 2, PSA 84.32, QED 0.64
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cncc(C(F)(F)F)n3)n2)c1
InChIKey: CUSSJQLSJJSNTA-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 487.38, ALogP 5.36, HBA 7, HBD 2, PSA 88.51, QED 0.47
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccon1
InChIKey: ZWIPDTZSZGRWCK-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 385.45, ALogP 2.61, HBA 6, HBD 1, PSA 88.57, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCc2c(F)cccc21
InChIKey: NWJPNEPAUOWBDK-NUDXDXSLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AVPIAQKSEK-biotin from cIAP1 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 433.53, ALogP 0.36, HBA 5, HBD 4, PSA 116.56, QED 0.47
Compound (SMILES): Cn1c(=O)n(Cc2nccs2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: XMSSDONZTVYIBZ-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 406.49, ALogP 1.04, HBA 8, HBD 1, PSA 103.06, QED 0.68
Compound (SMILES): CCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)s1
InChIKey: YSRCIJVCLXAWIY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 429.57, ALogP 5.04, HBA 6, HBD 3, PSA 91.32, QED 0.42
Compound (SMILES): Nc1cc(-c2cccc(C(F)(F)F)c2)c(C(=O)c2ccccc2Cl)s1
InChIKey: WYACLOCRTIFSLW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 381.81, ALogP 5.9, HBA 3, HBD 1, PSA 43.09, QED 0.57
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N4CCCCS4(=O)=O)cn23)CC1
InChIKey: OZOIQAKTOSCMAO-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 502.04, ALogP 3.25, HBA 6, HBD 0, PSA 78.23, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)C(C)(C)N)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: ZXWBNCFJLOYYKN-BXYXAJIFSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 3252.64
Compound (SMILES): CC(Nc1nc(NC(C)C(F)(F)F)nc(-c2cncc(Cl)n2)n1)C(F)(F)F
InChIKey: QETWKMKQNIKDLH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 415.73, ALogP 3.71, HBA 7, HBD 2, PSA 88.51, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)c1sc(N)cc1-c1cc(Cl)cc(Cl)c1
InChIKey: GZBZDZWXLLKUTQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.28, ALogP 5.54, HBA 4, HBD 1, PSA 52.32, QED 0.61
Compound (SMILES): S=C(NNc1nc2ccccc2n2cnnc12)Nc1ccccc1
InChIKey: IETKWQRRNZGKLE-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 using supercoiled pHOT1 DNA as substrate after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 335.4, ALogP 2.59, HBA 6, HBD 3, PSA 79.17, QED 0.39
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CCN1CCOCC1)C2
InChIKey: HCUUOJPNLZSIOE-JJRVBVJISA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of Marburg virus envelope glycoprotein-mediated cell entry in rVSIV-deltaG-MarV-GP pseuotype virus infected HEK293 cells after 24 hrs post transfection by luciferase reporter gene assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 295.42, ALogP 2.47, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3N)cc1)CC2
InChIKey: KWSNTIQRYIXOEL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 390.48, ALogP 4.22, HBA 5, HBD 2, PSA 67.95, QED 0.64
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1c1cncc(Cc2cccc(F)c2)n1
InChIKey: OJNVAHCYXGMTQI-ATANMQQVSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AVPIAQKSEK-biotin from cIAP1 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 614.68, ALogP 2.05, HBA 8, HBD 3, PSA 150.46, QED 0.28
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)c3)ccc12
InChIKey: CHZKEAYTNKCUEF-BGYRXZFFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 509.61, ALogP 4.83, HBA 6, HBD 3, PSA 95.59, QED 0.34
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(OCCCN3CCOCC3)cc2)ncc1Cl
InChIKey: TVHBPGXGJIIGFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R/T790M mutant (695 to end amino acids) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) Peptide substrate by ADP-Glo assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 509.01, ALogP 4.84, HBA 8, HBD 3, PSA 100.64, QED 0.25
Compound (SMILES): O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1ccc(-c2ccc(Br)cc2)n1
InChIKey: CTPRQIMWZIJLLW-OAQYLSRUSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in HEK293 cells using PNP-butyrate as substrate pretreated for 20 to 30 mins followed by substrate addition measured every 60 secs for 20 mins by colorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.35, ALogP 5.13, HBA 4, HBD 0, PSA 47.36, QED 0.5
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(S(C)(=O)=O)cn23)CC1
InChIKey: KQPJVIFJOKBGDJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 446.96, ALogP 2.72, HBA 6, HBD 0, PSA 74.99, QED 0.62
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)Oc2cccc3ccccc23)[C@H]1c1ccc(O)cc1
InChIKey: KXNYEVFVKAULCI-CQJMVLFOSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 454.48, ALogP 5.05, HBA 5, HBD 3, PSA 104.06, QED 0.29
Compound (SMILES): CN(CCCc1ccccc1)C1CCc2cccnc2CC1
InChIKey: AMKXJSONOHLWKD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-ifenprodil from GluN1a/GluN2B (unknown origin) expressed in L(tk-) cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 294.44, ALogP 3.89, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): Cc1ncc(CN2CC(c3nc4c(cnn4C4CCOCC4)c(=O)n3C)[C@H](C)C2)cn1
InChIKey: CBEOZZAQNLENIZ-MJTSIZKDSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9 (unknown origin) using [3H]-cGMP as substrate after 1 hr by scintillation counting method
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 423.52, ALogP 1.82, HBA 9, HBD 0, PSA 90.96, QED 0.63
Compound (SMILES): N#CC1(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIKey: UMKGQHJIXOXUQK-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 352.37, ALogP 1.8, HBA 5, HBD 1, PSA 104.1, QED 0.77
Compound (SMILES): COc1cc([C@H]2[C@H](C(=O)O)[C@H](c3ccc(O)c(OC)c3)[C@H]2C(=O)Oc2cccc3ccccc23)ccc1O
InChIKey: ULSDOUSGHGOKSJ-LJWNLINESA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 514.53, ALogP 5.07, HBA 7, HBD 3, PSA 122.52, QED 0.23
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCOC4)n3)c(Cl)cn2)CC1
InChIKey: UNKFTFGWHGTLFA-ATBAIXNZSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 466.05, ALogP 4.27, HBA 8, HBD 3, PSA 80.33, QED 0.45
Compound (SMILES): COc1cccc(OC)c1C(=O)c1nc(Nc2cc(C)[nH]n2)c2ccc(N3CCC(C(=O)OC(C)(C)C)CC3)cc2n1
InChIKey: IAJRJXXBBVLDQQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 572.67, ALogP 5.21, HBA 10, HBD 2, PSA 131.56, QED 0.21
Compound (SMILES): Cn1ncnc1CCNC1CCN(c2cccc(-c3cc4ccccc4[nH]3)c2)CC1
InChIKey: QPCOLOVNTNGFAH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after 90 mins by luminescence assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 400.53, ALogP 3.76, HBA 5, HBD 2, PSA 61.77, QED 0.52
Compound (SMILES): O=C1/C(=C/c2c(F)cccc2F)NS(=O)(=O)c2ccccc21
InChIKey: LUBNLPFKCDGTCX-JYRVWZFOSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in African green monkey COS7 cell membranes using CDP-star as substrate pretreated for 5 to 10 mins followed by substrate addition and measured after 15 to 20 mins by spectrophotometric method
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 321.3, ALogP 2.48, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): O=C(c1ccco1)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: HTLYHSHBBRIBPQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 507.55, ALogP 5.13, HBA 7, HBD 0, PSA 97.13, QED 0.23
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Sc3cccs3)cc2)[C@H]1NC(C)=O
InChIKey: MCRWKUDKDJFWEE-WMTXJRDZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Budgerigar/Hokkaido/1/1977 H4N6)
UniProt: Q6XV28
Assay: Inhibition of Influenza A virus A/duck/Guangdong/674/2014(H5N6) neuraminidase N6 using fluorogenic MUNANA as substrate preincubated for 10 mins followed by substrate addition measured after 40 to 60 mins by fluorescence-based assay
Measurement: IC50 = 5681 nM (pChEMBL 5.25)
Descriptors: MW 488.68, ALogP 4.85, HBA 6, HBD 3, PSA 87.66, QED 0.42
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)N[C@@H](C)c3ccc(C#CC4CC4)c(Cl)c3Cl)C(C)(C)C2)ncn1
InChIKey: NPBBXOURHQLZNG-RLNLBNDISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 630.66, ALogP 8.01, HBA 4, HBD 1, PSA 61.36, QED 0.29
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc(OC)c1.[I-]
InChIKey: PKZQPSOKNDPKAZ-ANVLNOONSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]-alpha-bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membranes after 30 mins by gamma counting analysis
Measurement: Ki = 1826 nM (pChEMBL 5.739999771118164)
Descriptors: MW 573.69, ALogP 8.03, HBA 3, HBD 0, PSA 27.69, QED 0.08
Compound (SMILES): O=C(O)CC1COc2cc(OCCCOc3cccc(Cl)c3)ccc21
InChIKey: KNTFJPOCGUBOIF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human GAL4 fused PPARdelta-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 362.81, ALogP 4.14, HBA 4, HBD 1, PSA 64.99, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2ncnc3c2cnn3CCN2CCCCC2)cc1
InChIKey: YBIHFLXTQVFNIU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 558 nM (pChEMBL 6.25)
Descriptors: MW 332.41, ALogP 2.85, HBA 6, HBD 0, PSA 70.63, QED 0.73
Compound (SMILES): O=C1CCCN1c1ncnc2c1cnn2CCN1CCCCC1
InChIKey: YJIJUGVOWVNNNQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 6194 nM (pChEMBL 5.210000038146973)
Descriptors: MW 314.39, ALogP 1.44, HBA 6, HBD 0, PSA 67.15, QED 0.85
Compound (SMILES): Cc1c(OCCCN2CCOCC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: OEZOMMSDHODKOJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 606.63, ALogP 4.57, HBA 9, HBD 2, PSA 119.32, QED 0.19
Compound (SMILES): COc1cccc(C(=O)NCc2cc(-c3cn4c(n3)CCC4)ccc2N(C)C)c1
InChIKey: NYCQMHOKYBUOQV-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 390.49, ALogP 3.5, HBA 5, HBD 1, PSA 59.39, QED 0.7
Compound (SMILES): CCn1c(=O)c(C)nc2cc(C(=O)NCc3c(C)nn(Cc4ccccc4)c3C)ccc21
InChIKey: PWSOUNZLBVLAEN-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.52, ALogP 3.52, HBA 6, HBD 1, PSA 81.81, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC1=O
InChIKey: ZYTMKKYSSNUDMO-DUYILPCASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1699.94
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCCCn3cnc4ccccc43)ccc21
InChIKey: NHWCZZJQZQPDQM-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 1.88, HBA 6, HBD 2, PSA 101.78, QED 0.39
Compound (SMILES): Cc1cc(C#CCCO)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: IPWMZLGABQQOFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured 5 days post infection by MTT assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 384.44, ALogP 4.23, HBA 6, HBD 2, PSA 91.06, QED 0.64
Compound (SMILES): CC(=O)NCSC[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N1[C@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CSCNC(C)=O)C(=O)N[C@H](CCCCN)C(=O)O)[C@@H](C)O)C[C@@H]2CCCC[C@@H]21)C(C)(C)C
InChIKey: IVURHGUBESYSJU-WUJKCVLSSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Binding affinity to EphB2 (unknown origin) by SPR assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 2213.89
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: CZSPYZYVWPCXCK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.55, ALogP 3.47, HBA 6, HBD 1, PSA 75.94, QED 0.82
Compound (SMILES): O=C1c2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2OCC1CO
InChIKey: POJKECCBFJBJQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in rat frontal cortex membranes
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 454.5, ALogP 3.8, HBA 7, HBD 1, PSA 85.03, QED 0.54
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1c1nc2ccccc2[nH]1)C(C)C
InChIKey: IWDSIIJPDGBPOK-KAKCIXEOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal His-tagged human recombinant XIAP BIR3 (253 to 347 residues) expressed in Escherichia coli BL21(DE3) Gold by isothermal titration calorimetric analysis
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 371.49, ALogP 1.98, HBA 4, HBD 3, PSA 90.12, QED 0.72
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(OCc2ccc(OC(F)(F)F)c(Cl)c2)cc1
InChIKey: XOYPCMZEMYSCQC-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 465.86, ALogP 4.47, HBA 7, HBD 1, PSA 90.41, QED 0.55
Compound (SMILES): O=C(O)c1ccnc(-n2nc(Cc3ccccc3)cc2O)c1
InChIKey: GAAWGDKZMZYRLG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 295.3, ALogP 2.26, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccc(OC)cc1)C(C)C)C(C)C
InChIKey: SJDAHWCUSMYJFJ-ADNIJMRFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc-LLVY-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 490.6, ALogP 2.61, HBA 7, HBD 2, PSA 120.03, QED 0.43
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)C2SC(N3CCCCC3)=NC2C(F)(F)F)cc1)C(F)(F)F
InChIKey: AADZRZOWFKIFTL-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 490.49, ALogP 4.08, HBA 6, HBD 1, PSA 69.97, QED 0.65