lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2cccc(N3N=C(C(=O)O)CCC3=O)c2)C(=O)N1
InChIKey: CXDVYOKDPJHCIL-CYXNTTPDSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay
Measurement: Kd = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 692.75, ALogP 1.02, HBA 10, HBD 3, PSA 195.09, QED 0.37
Compound (SMILES): CN(C)C(=O)c1cn(C[C@]2(O)CCN(C(=O)C(CC(F)(F)F)CC(F)(F)F)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: SNCGXAOBCQGOIF-MUUNZHRXSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 615.62, ALogP 5.26, HBA 5, HBD 1, PSA 82.85, QED 0.43
Compound (SMILES): N#Cc1cccc(NC(=O)NCc2csc(/C(=N/O)Nc3cccc(Br)c3)c2)c1
InChIKey: OAPKWNDIGIKBJH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 protein assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate by methylene blue reagent based enzymatic assay
Measurement: IC50 = 128.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 470.35, ALogP 4.95, HBA 5, HBD 4, PSA 109.54, QED 0.18
Compound (SMILES): Cc1c(F)c(F)cc2c(CCC(=O)N[C@@H]3C(=O)NC[C@H]3O)c(-c3ccccc3)[nH]c12
InChIKey: JZJZTEUFRPMFHH-IERDGZPVSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 413.42, ALogP 2.33, HBA 3, HBD 4, PSA 94.22, QED 0.52
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccnc5cc(F)cnc45)C3)n2-c2cccnc2)nc1
InChIKey: LFLNPZHXPAFRSH-SAABIXHNSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 510.53, ALogP 3.88, HBA 9, HBD 1, PSA 120.6, QED 0.35
Compound (SMILES): N#Cc1cccc(C(=O)c2cnc(NCc3cncnc3)nc2)c1
InChIKey: CRPAGROPHFVERB-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 316.32, ALogP 1.98, HBA 7, HBD 1, PSA 104.45, QED 0.72
Compound (SMILES): O=C1c2nc3cccc(C(F)(F)F)c3n2CCN1CC1CC1
InChIKey: BPZHXRYOOSRHSE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2 receptor expressed in rat Chem-1 cells assessed as cytosolic Ca2+ ion concentration measured after 30 mins by fluorometric analysis
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 309.29, ALogP 2.92, HBA 3, HBD 0, PSA 38.13, QED 0.86
Compound (SMILES): O=C(Cc1ccnc(NS(=O)(=O)C2CC2)n1)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1
InChIKey: NLRUAWLYJFMSJX-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 478.46, ALogP 3.04, HBA 7, HBD 2, PSA 126.83, QED 0.53
Compound (SMILES): C=CC(=O)N[C@H](C)C(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
InChIKey: SQMGCXJZSMCVHC-GOSISDBHSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant full length FAK incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 563.06, ALogP 3.32, HBA 8, HBD 4, PSA 131.59, QED 0.29
Compound (SMILES): CC1=C(C(=O)Nc2nncs2)C(c2c(Br)cnn2C)N=C(Nc2nc3ccccc3o2)N1
InChIKey: DPDATSPCWGADMX-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 21670 nM (pChEMBL 4.659999847412109)
Descriptors: MW 514.37, ALogP 3.2, HBA 11, HBD 3, PSA 135.15, QED 0.38
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WRNVFPWEZUMBSW-CUZNLEPHSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1574.76
Compound (SMILES): Cc1sc2ncnc(Oc3cccc(C(F)(F)F)c3)c2c1C
InChIKey: NXDGCXPYDMBVNI-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 transfected in HEK293 cells in presence of BAM8-22 by Fulo4AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.33, ALogP 5.12, HBA 4, HBD 0, PSA 35.01, QED 0.66
Compound (SMILES): Cc1conc1CC1(c2cccc(NC(=O)c3cc(CN4CCO[C@H](C)C4)cc(C4CC4)n3)c2)COC1
InChIKey: CYLIQCXMLDSVKO-HXUWFJFHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 502.62, ALogP 4.24, HBA 7, HBD 1, PSA 89.72, QED 0.49
Compound (SMILES): CNc1nc(Nc2ccc(C(N)=O)nc2)ncc1C(F)(F)F
InChIKey: HIPXRWCSYVPASR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 residues) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 190.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 312.26, ALogP 1.77, HBA 6, HBD 3, PSA 105.82, QED 0.79
Compound (SMILES): Cc1ccc2[nH]cc(/C=N/NC(=N)NCCc3ccc(Cl)cc3)c2c1
InChIKey: LEZBYPDUVYEZQQ-WYMPLXKRSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.86, ALogP 3.82, HBA 2, HBD 4, PSA 76.06, QED 0.32
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ncc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: FIZXZAXIOLEMBP-GOSISDBHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 495.63, ALogP 2.91, HBA 9, HBD 3, PSA 115.74, QED 0.53
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(C)cc3)n2)c1
InChIKey: IXNBXNMYYSMTJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 534.67, ALogP 4.62, HBA 9, HBD 2, PSA 110.51, QED 0.25
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(I)cc3)ncn2C2CCNCC2)n1
InChIKey: LFBPNELMQRYENV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 < 92 nM (pChEMBL 7.035999774932861)
Descriptors: MW 579.49, ALogP 6.76, HBA 6, HBD 1, PSA 64.86, QED 0.26
Compound (SMILES): Cc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)ccn1
InChIKey: UMBMFKNLBDNBNH-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinase Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP) and test compounds in assay buffer (10 mM Tris-HCL pH 7.4, 10 mM MgCl2, 0.01% Tween-20 and 1.0 mM DTT). The reactions were initiated by the combination of bacterially expressed, GST-Xa-hAAK1 with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 μl of 35 mM EDTA buffer to each sample. The reactions were analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product Inhibition data were calculated by comparison to EDTA quenched control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays are ATP, 22 μM; (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2, 1.5 μM; GST-Xa-hAAK1, 3.5 nM; and DMSO, 1.6%. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 324.43, ALogP 3.47, HBA 5, HBD 1, PSA 84.82, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccoc1)C(=O)NCC(N)=O
InChIKey: RYAUDQTUUTVOSS-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Positive allosteric modulation of human D2 receptor expressed in CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation by measuring dopamine EC50 at 0.01 nM pretreated for 10 mins followed by forskolin stimulation for 5 mins and measured after 1 hr by HTRF assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 281.31, ALogP 0.03, HBA 4, HBD 3, PSA 114.43, QED 0.65
Compound (SMILES): NC(=O)CNC(=O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(C(F)(F)F)cc23)C1
InChIKey: VJKOZAPKZUWBCX-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 451.39, ALogP 4.23, HBA 2, HBD 3, PSA 87.98, QED 0.51
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: JFPQDDFJEMXQLJ-HKBQPEDESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 5.65 nM (pChEMBL 8.25)
Descriptors: MW 591.66, ALogP 7.04, HBA 7, HBD 1, PSA 125.93, QED 0.15
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(N3CCCCC3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: OCJQZITXSHYXKK-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 604.04, ALogP 5.73, HBA 9, HBD 4, PSA 144.98, QED 0.22
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c(C)c1
InChIKey: DYGAFDQFAQGLRC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human LNCap cells trasfected with ARR2PB-eGFP cells incubated for 3 days by fluorescence based AR transcription assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.5, ALogP 4.99, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: JEFLEWGMWYXSJC-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 621.65, ALogP 2.53, HBA 10, HBD 3, PSA 166.83, QED 0.25
Compound (SMILES): CN(c1ncnc2[nH]c3cc(C(F)(F)F)ccc3c12)C1CCCN(CCC#N)C1
InChIKey: ASJINEIGNNYCGU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.42, ALogP 3.94, HBA 5, HBD 1, PSA 71.84, QED 0.72
Compound (SMILES): CN(C)CCNCc1ccc(NC(=O)c2cccc(-c3ccccc3)c2Cl)nc1
InChIKey: GLQVJFGDNCYDTB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.93, ALogP 4.31, HBA 4, HBD 2, PSA 57.26, QED 0.55
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: XHBKZVWDISGMJO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 391.39, ALogP 2.27, HBA 8, HBD 3, PSA 140.96, QED 0.47
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)Nc3cc(F)cc(N4CCC(N(C)C)CC4)c3)[nH]c12
InChIKey: GDTPZVBPPICJQF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (unknown origin) preincubated for 30 mins followed by SAM substrate addition measured after 2 hrs by plate reader method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 412.48, ALogP 4.54, HBA 3, HBD 2, PSA 51.37, QED 0.66
Compound (SMILES): FC1(F)CCc2csc(CNCC[C@@]3(c4ccccn4)CCOC4(CCCC4)C3)c2C1
InChIKey: IJFUSVPBQDRZKX-HSZRJFAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as increase in cAMP level incubated for 40 mins by spectrophotometry
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 446.61, ALogP 5.81, HBA 4, HBD 1, PSA 34.15, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIKey: MGIIHHZLALSDPB-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 422.32, ALogP 5.13, HBA 5, HBD 2, PSA 66.37, QED 0.44
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(F)cc3)nc12
InChIKey: TYWDXCUCVJUDLV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 325.39, ALogP 3.55, HBA 5, HBD 2, PSA 76.72, QED 0.68
Compound (SMILES): OCCCCc1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
InChIKey: IIUAZTOXJULCPI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by methylene blue reagent based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 483.3, ALogP 2.24, HBA 10, HBD 4, PSA 146.51, QED 0.11
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC1=O
InChIKey: KYBRJYBMHDPXEW-FRIDQADUSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 954.16, ALogP -1.46, HBA 12, HBD 13, PSA 349.15, QED 0.06
Compound (SMILES): O=C(O)c1c(O)cccc1CCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: BMTLZVAZBOEBJY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 481.04, ALogP 7.17, HBA 4, HBD 3, PSA 82.45, QED 0.25
Compound (SMILES): CCOc1ccc2nc(NC(=O)COc3ccc4cc(/C=C5/SC(=O)NC5=O)ccc4c3)sc2c1
InChIKey: NBSDHIUZKGBOSD-UFFVCSGVSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 505.58, ALogP 5.19, HBA 8, HBD 2, PSA 106.62, QED 0.33
Compound (SMILES): CC(=O)c1ccc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1
InChIKey: DJEKANODZCLSOZ-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 2.51, HBA 5, HBD 1, PSA 89.33, QED 0.86
Compound (SMILES): CCOc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1C(=O)Nc1c(F)cccc1Cl
InChIKey: YVOQSLJUSJNPDB-BENRWUELSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate preincubated for 30 mins followed by substrate addition by DCIP based microplate reader analysis
Measurement: IC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 435.81, ALogP 4.56, HBA 5, HBD 3, PSA 111.45, QED 0.35
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: RWULZQFBEQRNKU-CUZNLEPHSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1508.75
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)C2CCCC2)ccc1OCCCCc1ccnc(N)c1
InChIKey: UQCHPALIQSDJFI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 520.68, ALogP 5.13, HBA 7, HBD 2, PSA 107.53, QED 0.3
Compound (SMILES): CC1(C(=O)NC2(CO)CC2)CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: QVKOGVRQDBHKNF-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 428.45, ALogP 4.78, HBA 2, HBD 3, PSA 65.12, QED 0.55
Compound (SMILES): Cc1cc(Nc2cc(-c3cnn(CCN4CCOCC4)c3)nc(Nc3ccc(CC(=O)Nc4ccccc4F)cc3)n2)[nH]n1
InChIKey: DCQCNNMLWZWPCE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 92.97 nM (pChEMBL 7.03000020980835)
Descriptors: MW 596.67, ALogP 4.51, HBA 10, HBD 4, PSA 137.91, QED 0.17
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2o1
InChIKey: RNNSPKXDBSYGQM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 = 25060 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.26, ALogP 5.29, HBA 4, HBD 0, PSA 48.67, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CCCCC[N+]1=C(/C=C/C=C2/N(C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: KHLUDBDDTFWDKX-MGEXDUFYSA-O
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to human His-tagged SHP2 N-SH2 domain (2 to 111 residues) expressed in Escherichia coli (DE3) Rosetta2 competent cells assessed as dissociation constant by fluorescence anisotropy assay
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1627.82
Compound (SMILES): Cn1cc(-c2cc(=O)n(C[C@]3(O)CCN(C(=O)N4CCNC[C@H]4c4ccccc4)CC34CCCC4)cn2)cn1
InChIKey: KWYJPJRPTLKYQY-ABYGYWHVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 531.66, ALogP 2.41, HBA 8, HBD 2, PSA 108.52, QED 0.54
Compound (SMILES): CC(C)=CCOc1cc(O)c2c(c1)OC(c1ccc(Cl)cc1Cl)CC2=O
InChIKey: CWZJXJCLRSCYGV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 393.27, ALogP 5.75, HBA 4, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): Cn1nc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c2ccccc21
InChIKey: ZSPNPLGAFDSMMT-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.56, ALogP 2.71, HBA 6, HBD 1, PSA 87.54, QED 0.59
Compound (SMILES): Cc1cc(Nc2cc(N3CC(N(C)C)C3)nc(N[C@H]3CCN(C(=O)c4cccc(Cl)c4F)C3)n2)n[nH]1
InChIKey: XGFZDOVTUBVZLI-HNNXBMFYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged N-terminal truncated human Aurora A (123 to 401 residues) expressed in Sf9 insect cell using tetra-LRRASLG peptide as substrate incubated for 20 mins by Kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 514.01, ALogP 3.12, HBA 8, HBD 3, PSA 105.31, QED 0.44
Compound (SMILES): CCOc1nc(N(C)C)nc(=O)[nH]1
InChIKey: GWBDQYGLNMYNTP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Binding affinity to full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli assessed as dissociation constant by SPR analysis
Measurement: Kd = 250000 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 184.2, ALogP -0.37, HBA 5, HBD 1, PSA 71.11, QED 0.69
Compound (SMILES): CCN(CC)c1cccc(-c2ccc(OC)c(S(=O)(=O)Nc3cccc(NCCNC(=O)c4ccccc4N(C)C)c3)c2)c1
InChIKey: DRWABAQNYIWVBP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 615.8, ALogP 5.92, HBA 7, HBD 3, PSA 103.01, QED 0.15
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2cccc(C(F)(F)F)c2)c(F)c1F)c1c(O)nn2ccccc12
InChIKey: PVSXCZYHJCLULO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant N-terminal GST-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate preincubated for 5 mins followed by substrate addition by DCIP assay
Measurement: IC50 = 6.34 nM (pChEMBL 8.199999809265137)
Descriptors: MW 469.32, ALogP 5.53, HBA 4, HBD 2, PSA 66.63, QED 0.31
Compound (SMILES): Cc1cccc2c1-n1c(nnc1[C@H]1CC[C@H](Oc3ccccn3)CC1)C[C@@H](O)C2
InChIKey: CBGRZEFEOOMVFN-WDSOQIARSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand binding assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 390.49, ALogP 3.54, HBA 6, HBD 1, PSA 73.06, QED 0.74
Compound (SMILES): O=C(NC(CO)(CO)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: MFLGEDPPPFIBCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 482.48, ALogP 2.48, HBA 6, HBD 5, PSA 118.89, QED 0.35
Compound (SMILES): COc1ccc(Cn2cnc(NCc3ccc4c(-c5cccc(C(N)=S)c5)cn(C5CCOCC5)c4c3)c2[N+](=O)[O-])cc1
InChIKey: BWPJADZSCLCEET-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 596.71, ALogP 6.07, HBA 9, HBD 2, PSA 122.4, QED 0.11
Compound (SMILES): Cc1noc2cccc(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3cnc5c(c3)OCCO5)C4)c12
InChIKey: OIIUMJRNZDKEKJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 498.52, ALogP 1.18, HBA 9, HBD 1, PSA 135.3, QED 0.53
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(NC3CCC3)nccc12
InChIKey: WHOYWSUWCNYBRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 283.4, ALogP 4.43, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): NC(=O)NCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1ccccc1
InChIKey: OOGVJRBZWUZELX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.56, ALogP 1.05, HBA 6, HBD 2, PSA 131.27, QED 0.57
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccnc5cc(F)cnc45)C3)n2-c2ccccn2)nc1
InChIKey: FRCXDIHZJARDHP-SAABIXHNSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 510.53, ALogP 3.88, HBA 9, HBD 1, PSA 120.6, QED 0.35
Compound (SMILES): COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(NCC2CCOC2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: YTXGAOGUEOJLRB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 522.57, ALogP 5.37, HBA 10, HBD 2, PSA 134.34, QED 0.3
Compound (SMILES): O=C(N[C@@H]1C(=O)NC[C@H]1O)[C@H](O)Cc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIKey: JSFRBEYIFVWHRW-MDZRGWNJSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.39, ALogP 1.13, HBA 4, HBD 5, PSA 114.45, QED 0.42
Compound (SMILES): O=C(NCCN1CCCC(F)C1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: MOYRWLNDESGVKN-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.47, ALogP 3.16, HBA 5, HBD 1, PSA 66.71, QED 0.52
Compound (SMILES): CN(C)c1cnc2ccc(-c3ccnc(Nc4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cn4)n3)cc2n1
InChIKey: XSNKTWOJFUJFNJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 555.64, ALogP 3.98, HBA 10, HBD 1, PSA 129.57, QED 0.39
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: NQRXRZMRMLGMED-JXMROGBWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 407.47, ALogP 2.9, HBA 5, HBD 3, PSA 92.59, QED 0.3
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3coc4ccccc34)c3c(N)ncnc32)CC1
InChIKey: FMBMIFDHTVZWEK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 2109 nM (pChEMBL 5.679999828338623)
Descriptors: MW 459.55, ALogP 3.32, HBA 8, HBD 1, PSA 106.31, QED 0.32
Compound (SMILES): O=C1NCCn2c1nc1ccccc12
InChIKey: XYSOTIPEODPZTL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2 receptor expressed in rat Chem-1 cells assessed as cytosolic Ca2+ ion concentration measured after 30 mins by fluorometric analysis
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 187.2, ALogP 0.78, HBA 3, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: UJVYUVMSJVVZKO-KRCBVYEFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 674.8, ALogP 1.35, HBA 9, HBD 4, PSA 190.64, QED 0.29
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)c(F)ccc12)N[C@H]1CCNC1=O
InChIKey: CNDZKNMSENTEGP-INIZCTEOSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.39, ALogP 3.19, HBA 2, HBD 3, PSA 73.99, QED 0.61
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(c3ccc(NS(N)(=O)=O)cc3)CC2)nc2c1COC2
InChIKey: VOJFNFNYYQTCAP-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase using biotin-labelled dNTPs as substrate incubated for 2 hrs by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 561.67, ALogP 4.15, HBA 9, HBD 3, PSA 155.49, QED 0.34
Compound (SMILES): NC(=O)NC/C=C\CN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: WHIGXLJRIHCPJY-VNBKXDDUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using AMMC as substrate preincubated for 30 mins followed by substrate addition measured after 45 mins by fluorescence based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.53, ALogP 2.1, HBA 5, HBD 3, PSA 96.17, QED 0.61
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3o2)cc1
InChIKey: JPXOLQFKWRYZSF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 3.01, HBA 4, HBD 3, PSA 83.37, QED 0.45
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)Nc1cccc(C)c1C
InChIKey: NLWNLXFNAQHOKA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 370.47, ALogP 4.68, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): Cc1ccc(/N=N/c2ccc(OCCc3ccc(OC(C)(C)C(=O)O)cc3)c(C)c2)cc1
InChIKey: ZYPQJZCZDBGRGN-BYYHNAKLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.52, ALogP 6.58, HBA 5, HBD 1, PSA 80.48, QED 0.39
Compound (SMILES): CC1(NS(=O)(=O)c2cccc(NC(=O)c3ccc(NC4(CO)CC4)nc3N3CCC4(CC3)CC4)c2)CCC1
InChIKey: IDBBSVSDMGMTNL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 539.7, ALogP 3.87, HBA 7, HBD 4, PSA 123.66, QED 0.38
Compound (SMILES): Cc1conc1CC1(c2cccc(NC(=O)c3cc(CN4CCC5(CC5)C4)nc(C4CC4)n3)c2)COC1
InChIKey: KAAISWOTAFZQRT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 499.62, ALogP 4.4, HBA 7, HBD 1, PSA 93.38, QED 0.49
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: FVROZTZMMUCRRT-RHPLWZOFSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9 by surface plasmon resonance
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 2100.41
Compound (SMILES): Cc1ccccc1Oc1ncnc2sc(C)c(C)c12
InChIKey: QBBAZGZWTDSFJF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 transfected in HEK293 cells in presence of BAM8-22 by Fulo4AM dye based FLIPR assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 270.36, ALogP 4.41, HBA 4, HBD 0, PSA 35.01, QED 0.69
Compound (SMILES): COc1ccc2[nH]cc(CCN3CCC3)c2c1
InChIKey: PAVQMBDHPNPYGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor (unknown origin) by calcium flux assay
Measurement: EC50 = 7.15 nM (pChEMBL 8.149999618530273)
Descriptors: MW 230.31, ALogP 2.42, HBA 2, HBD 1, PSA 28.26, QED 0.87
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CC(=O)N1CCCN(CC2CC2)CC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: HOAXXKWHNWIOBB-DIPILFDCSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of coagulation factor XIa (unknown origin) assessed as chromogenic substrate hydrolysis using CS-21(66) as substrate incubated for 1 hr by spectrophotometer based microplate reader method
Measurement: IC50 = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 621.1, ALogP 2.48, HBA 9, HBD 3, PSA 162.65, QED 0.27
Compound (SMILES): CC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC(F)(F)F
InChIKey: TXIZSRVUVVGWCN-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 59.87 nM (pChEMBL 7.21999979019165)
Descriptors: MW 492.47, ALogP 2.98, HBA 5, HBD 1, PSA 78.41, QED 0.56
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: RJHWREIVHOZUEI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 443.43, ALogP 5.54, HBA 2, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C/C=C\C[C@H](NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GEUKLXNYAAMUPI-OVXAOBCASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1222.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: GZPSSGVBAYIIHL-KRCBVYEFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 717.83, ALogP 0.08, HBA 10, HBD 5, PSA 219.74, QED 0.22
Compound (SMILES): Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2cncc(C(F)(F)F)c2)cc1F
InChIKey: WAZKVOCAQUAZLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 482.42, ALogP 6.5, HBA 6, HBD 2, PSA 86.52, QED 0.32
Compound (SMILES): CC(=O)NCCNC(=O)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: OFLNYPZOUIZVFR-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.47, ALogP 4.07, HBA 2, HBD 3, PSA 73.99, QED 0.48
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cc3c(cn2)CCCC3)c1
InChIKey: SJCDGIQMURLVOC-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 394.5, ALogP 3.59, HBA 7, HBD 1, PSA 85.59, QED 0.67
Compound (SMILES): Cc1cc(F)ccc1-c1[nH]c2ccccc2c1CCC(=O)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: BBHLJHHSIVQCFK-NQIIRXRSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 395.43, ALogP 2.19, HBA 3, HBD 4, PSA 94.22, QED 0.53
Compound (SMILES): Cc1nc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)cs1
InChIKey: LJIKRDSGCGLTMY-JTQLQIEISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 359.48, ALogP 3.69, HBA 7, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): CC(C)COC(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: VHJYKJIUFLIPDS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 509.65, ALogP 4.01, HBA 6, HBD 1, PSA 92.08, QED 0.64
Compound (SMILES): O=C(NCCOCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C1=Cc2ccccc2S1(=O)=O
InChIKey: LOPHIWMZIIGDGK-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: Inhibition of wild type human SCP1 using pNPP as substrate incubated for 0.5 to 18 hrs followed by substrate addition by absorbance based analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 520.51, ALogP 1.82, HBA 7, HBD 2, PSA 127.87, QED 0.46
Compound (SMILES): O=C(CO)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(c2c[nH]c3cc(F)ccc23)C1
InChIKey: DPHLIIFMLHHGCK-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.28, ALogP 4.21, HBA 3, HBD 2, PSA 68.69, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(-c2ncco2)c(F)c1)N1Cc2cnc(C(O)c3cccc(N4CCNCC4)c3)nc2C1
InChIKey: TYKMRWHWNIOQBT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 536.59, ALogP 2.47, HBA 9, HBD 2, PSA 124.69, QED 0.38
Compound (SMILES): CC(=O)NC(C)(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2)c1ccccc1
InChIKey: DPFAWEQLYCSQFR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 498.56, ALogP 1.05, HBA 7, HBD 1, PSA 118.14, QED 0.61