lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)c1ccc(OCc2cncc(-n3cc(-c4ccn(C)n4)c4c(N)ncnc43)c2)cc1N
InChIKey: BZCHFOFKBQYQOC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 483.54, ALogP 2.66, HBA 10, HBD 2, PSA 143, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc([C@H](C)[C@H](O)c3nncn3C)c2)nc1C1CC1
InChIKey: LCFWMSLAEXEOQK-XOBRGWDASA-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 391.48, ALogP 3.49, HBA 6, HBD 2, PSA 92.93, QED 0.67
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)n[nH]c2cc1-c1ccncc1
InChIKey: RMQXOGNDAWCFNU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in Drosophila S2 by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 337.43, ALogP 3.14, HBA 5, HBD 2, PSA 66.07, QED 0.77
Compound (SMILES): COc1ccc(OC)c(/C=C/c2n[nH]c(=O)o2)c1
InChIKey: SCKQTNLIUNSKPY-ZZXKWVIFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.24, ALogP 1.55, HBA 5, HBD 1, PSA 77.35, QED 0.89
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)nn3)cc(OC(C)C)c2)n1)OCC
InChIKey: RQDJEVWUDVGMBQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant full length human liver glucokinase expressed in Escherichia coli incubated for 10 mins by plate reader analysis
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 567.56, ALogP 4.13, HBA 12, HBD 1, PSA 160.83, QED 0.3
Compound (SMILES): O=C(Nc1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)CC2)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: VPSBSBHMOGBXFD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant C-terminal His-fusion tagged/N-terminal Strep2 tagged human HDAC8 (1 to 377 residues) expressed in insect cells using RHK-K(Ac)-K(Ac)-AMC as substrate measured after 60 mins by fluorescence plate reader assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 504.9, ALogP 5.68, HBA 4, HBD 4, PSA 93.7, QED 0.27
Compound (SMILES): C[C@H](O)CNC(=O)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: RTEONUYKUFUGPQ-RBOXIYTFSA-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 418.42, ALogP 4.61, HBA 3, HBD 3, PSA 74.35, QED 0.57
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cccc(S(=O)(=O)N6CCOCC6)c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: RCDKQQKUOIBEJT-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 566.68, ALogP 1.85, HBA 7, HBD 1, PSA 116.33, QED 0.53
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(OCCCCCC(=O)NO)cc2)c2nc(-c3ccco3)nn12
InChIKey: OKYOGYUMGOCADK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 490.52, ALogP 3, HBA 11, HBD 3, PSA 158.62, QED 0.14
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C(C)(C)C1)c1ccccc1
InChIKey: LQTAGEGKAVMCNK-IHKRANBOSA-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 459.59, ALogP 4.09, HBA 5, HBD 1, PSA 75.43, QED 0.6
Compound (SMILES): CC(C)N(C)C(=O)c1cn(CC2(O)CCN(C(=O)CCC3CCC3)CC2(C)C)c(=O)cc1-c1ccccc1
InChIKey: CONHFSLKXAWCCQ-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 521.7, ALogP 4.57, HBA 5, HBD 1, PSA 82.85, QED 0.55
Compound (SMILES): COc1cccc2[nH]cc(-c3cccc(C(N)=S)c3)c12
InChIKey: QGOBXNHIOMWGQL-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 282.37, ALogP 3.48, HBA 2, HBD 2, PSA 51.04, QED 0.72
Compound (SMILES): Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(N2Cc3c(cc(CN4CC[C@@H](F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: HWYSWFGYCJNCCS-MZNJEOGPSA-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 555.5, ALogP 5.51, HBA 5, HBD 0, PSA 54.26, QED 0.38
Compound (SMILES): COc1cc(C2(C(=O)NCCCn3cncc3C)CCC2)ccc1OCCCCc1ccnc(N)c1
InChIKey: QMAGQUSHNSSHLX-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 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 491.64, ALogP 4.21, HBA 7, HBD 2, PSA 104.29, QED 0.35
Compound (SMILES): C[C@H]1[C@@H](Oc2ccc(F)cc2)CN1C(=O)N1N=CC[C@H]1c1ccc(Cl)cc1
InChIKey: QKQIWDAQSUNSME-AGRHKRQWSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant N-terminal GST-tagged human RIPK1 (1 to 327 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 40 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: EC50 < 5.1 nM (pChEMBL 8.291999816894531)
Descriptors: MW 387.84, ALogP 4.48, HBA 3, HBD 0, PSA 45.14, QED 0.78
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)NC3(C)CC3)cc2N2CCC3(CC2)CC3)c1
InChIKey: HEVMVVCJWJCWRE-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 574.77, ALogP 4.23, HBA 6, HBD 3, PSA 124.68, QED 0.43
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Br)cc1F
InChIKey: BTOGOSKVKPVYJH-JMZICWNOSA-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 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 548.26, ALogP 5.6, HBA 5, HBD 3, PSA 111.45, QED 0.19
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccnc(F)c4)cc3F)n2)cc1
InChIKey: YATWEVOFKPXNEZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates incubated for 40 mins by spectrofluorometer
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.38, ALogP 5.31, HBA 6, HBD 2, PSA 86.52, QED 0.43
Compound (SMILES): C#Cc1cc(F)c(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)cc1N1CCOCC1
InChIKey: MOTNDYQLUMVFMR-MUUNZHRXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 489.6, ALogP 3.88, HBA 7, HBD 2, PSA 73.75, QED 0.53
Compound (SMILES): O=C(Nc1ccnc(N2CCC(F)(F)CC2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIKey: MMPKCIUEVMPGBZ-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 550.63, ALogP 3.08, HBA 8, HBD 3, PSA 127.76, QED 0.46
Compound (SMILES): Cn1cc([C@H](Nc2cc(-c3cnc4ccn(C)c4c3)c3nccnc3c2)c2cccnc2)cn1
InChIKey: PCMXELHNWKWJED-RUZDIDTESA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant His-tagged human PFKFB3 using fructose-6-phospahte as substrate preincubated for 20 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 446.52, ALogP 4.51, HBA 8, HBD 1, PSA 86.34, QED 0.42
Compound (SMILES): NCCCCN(C[C@@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: AJBIIZLEMNVANQ-FPOVZHCZSA-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 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 365.53, ALogP 2.61, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3[C@H]3CCN(CCN)C3)n2)c1
InChIKey: FUMVZWZADKRAGU-QFIPXVFZSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 580.47, ALogP 5.23, HBA 7, HBD 1, PSA 82.09, QED 0.3
Compound (SMILES): C[C@H]1CN(C(=O)[C@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CCN1
InChIKey: XGYALAQMWXBLEB-GJZGRUSLSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 371.49, ALogP 1.18, HBA 5, HBD 2, PSA 73.37, QED 0.85
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(c1)[nH]c(=O)n2Cc1ccccc1C(F)(F)F
InChIKey: XHJBSXLZRKKXJS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 493.41, ALogP 5.35, HBA 3, HBD 2, PSA 66.89, QED 0.37
Compound (SMILES): C=CC(=O)N1CCN(CCCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: PRQXFOSXTOETEQ-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 465.56, ALogP 2.2, HBA 9, HBD 1, PSA 111.63, QED 0.38
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(c2cccc(C(F)(F)F)c2)C(F)(F)F)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: YTZBBEWWHXPFRC-SYLGYHELSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 657.53, ALogP 4.99, HBA 5, HBD 3, PSA 113.6, QED 0.29
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)CCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)CC3)c3cc(CNC(=O)c4c[nH]c5ccccc45)ccc23)c1
InChIKey: XDTYCQQRYXRSCT-FGECWFTNSA-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 855.12, ALogP 5.55, HBA 8, HBD 6, PSA 183.45, QED 0.04
Compound (SMILES): O=C(NCc1ccc2cc(CN3CC4CC3C4)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: SXLRDIGWZWQBLL-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 413.48, ALogP 2.7, HBA 5, HBD 2, PSA 82.5, QED 0.53
Compound (SMILES): CC(=O)NCCNCc1ccc2onc(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)c2c1
InChIKey: YZMGPSGLRZQVDO-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/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 438.3 nM (pChEMBL 6.360000133514404)
Descriptors: MW 492.96, ALogP 4.89, HBA 7, HBD 3, PSA 97.65, QED 0.3
Compound (SMILES): O=C(NCCc1c(F)c(F)c(F)c(F)c1F)Nc1ccc(Cl)cc1
InChIKey: WBLXAKNQNFBEDB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 364.7, ALogP 4.4, HBA 1, HBD 2, PSA 41.13, QED 0.47
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CCCCC3)ccn2)c1
InChIKey: CNPQQXNRPAKYKK-INIZCTEOSA-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 450.57, ALogP 3.94, HBA 7, HBD 1, PSA 93.01, QED 0.57
Compound (SMILES): O=C(NC(CO)(CO)CO)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: AYSNRTKSNFKSFS-SAZUREKKSA-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 464.44, ALogP 2.94, HBA 5, HBD 5, PSA 114.81, QED 0.37
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: DTXMSRNILWYKMZ-ULYLZKHVSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1689.69
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)NC1=O
InChIKey: VXPOXVOQAFEFFO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 451.49, ALogP 4.26, HBA 8, HBD 4, PSA 143.3, QED 0.46
Compound (SMILES): O=C(Nc1ccc(C2Oc3ccccc3S2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: JHTNNQRHUDAUOC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using N-(6-methoxypyridin-3-yl)octanamide as a substrate assessed as reduction in 6-methoxypyridin-3-amine formation by fluorescence microplate reader assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 515.06, ALogP 5.56, HBA 5, HBD 1, PSA 75.71, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: OPDGKOWRGFMSCX-NLTKVRBFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of TAM-3Y-F2Pmp peptide binding to N-terminal His6-fused STEP32 (282 to 563 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) measured for 30 mins by fluorescence polarization method
Measurement: Ki = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1358.36
Compound (SMILES): O=C(O)C1CCCCN1Cc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIKey: RNWIWFMNHHHTTJ-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/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 461.95, ALogP 6.33, HBA 5, HBD 2, PSA 78.6, QED 0.35
Compound (SMILES): Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(N2Cc3c(cc(N4CCNCC4)cc3C(F)(F)F)C2=O)c1
InChIKey: IONICYIOWXWRLK-HSZRJFAPSA-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 538.5, ALogP 4.38, HBA 6, HBD 1, PSA 66.29, QED 0.49
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1cccc(C(F)(F)F)c1
InChIKey: OWYZZJNJDFOHHK-DJKKODMXSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 472.44, ALogP 5.2, HBA 5, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1cccc(F)c1
InChIKey: IQNUESPLCMDNRV-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 524.6, ALogP 4.15, HBA 9, HBD 3, PSA 121.51, QED 0.25
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSCCCCCCC)OC(=O)[C@H](CCCCN)NC1=O
InChIKey: ZGKVKLQBOOZORR-AMGPRCMWSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human full length HDAC11 expressed in baculovirus infected Sf9 cells measured after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 639.91, ALogP 4.62, HBA 10, HBD 4, PSA 152.51, QED 0.07
Compound (SMILES): Cc1ccc(C2=N/C(=C/c3ccccc3)C(=O)O2)cc1C
InChIKey: CUFHIXNSGBICMS-LFIBNONCSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 277.32, ALogP 3.65, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)c(F)c2)NC1=O
InChIKey: MKIKJCWHZSXVED-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 544.59, ALogP 5.6, HBA 8, HBD 4, PSA 135.09, QED 0.26
Compound (SMILES): CC1CCCN1C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: UAGKVMNFLIUKFQ-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 450.58, ALogP 3.51, HBA 5, HBD 1, PSA 78.67, QED 0.78
Compound (SMILES): O=C(NCCc1ccccc1Cl)Nc1ccc(Cl)cc1
InChIKey: ITUBGFFNXBXGLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 309.2, ALogP 4.36, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: YOULCMNPGFCCTR-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 499.64, ALogP 3.31, HBA 7, HBD 2, PSA 103.87, QED 0.63
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(NCCO)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: VDSANUIFFCIKKG-CYBMUJFWSA-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 460.46, ALogP 3.14, HBA 7, HBD 2, PSA 96.17, QED 0.56
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccncc1N1CCC2(CC1)CC2
InChIKey: JHVXSIMFWCVKEP-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 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.58, ALogP 4.43, HBA 5, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): N[C@H]1C[C@@H](C(=O)O)C[C@@H]1c1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIKey: YMVFXGZVOLNCHO-FDJWOJMMSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 519.52, ALogP 6.8, HBA 3, HBD 3, PSA 100.62, QED 0.27
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2O)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: ILUIYRPNUQMWCZ-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 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 473.92, ALogP 5.21, HBA 7, HBD 4, PSA 111.78, QED 0.3
Compound (SMILES): O=C(CCCCCCn1cc(Nc2nccc(-c3cc(F)cc(F)c3)n2)cn1)NO
InChIKey: HQYLSDNQNWKPRD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 2663 nM (pChEMBL 5.579999923706055)
Descriptors: MW 416.43, ALogP 3.82, HBA 7, HBD 3, PSA 104.96, QED 0.26
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cccc(Br)c1
InChIKey: FWDMEDDTTOUNCW-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 413.24, ALogP 3.07, HBA 7, HBD 2, PSA 111.86, QED 0.53
Compound (SMILES): CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CCC[C@@](C)(O)C4)n3)c(N3CCC4(CC3)CC4)c2)CC1
InChIKey: HJBWUZCLYOYXLS-HHHXNRCGSA-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 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 553.73, ALogP 4.36, HBA 7, HBD 3, PSA 114.87, QED 0.47
Compound (SMILES): O=C(NCCn1cnnc1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: TWOBHUZLPZRSLK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 557.42, ALogP 3.75, HBA 8, HBD 3, PSA 147.55, QED 0.26
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(Br)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: WFIISXWYULLXDE-HXUWFJFHSA-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 509.44, ALogP 4.83, HBA 4, HBD 1, PSA 62.54, QED 0.52
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(O)c3)s2)cc1OC
InChIKey: HPUTUJYQVKLZFM-CDZUIXILSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 728.65, ALogP 6.79, HBA 10, HBD 1, PSA 124.71, QED 0.1
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CCC3)ccn2)c1
InChIKey: BCWPNGJTRJZDKJ-AWEZNQCLSA-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 422.51, ALogP 3.16, HBA 7, HBD 1, PSA 93.01, QED 0.61
Compound (SMILES): CC(C)c1nc(NCCN(C)C)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: SKRNODJWGSOHNU-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 497.61, ALogP 4.02, HBA 10, HBD 2, PSA 119.9, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)NCCNS(=O)(=O)c2ccc(-c3ccccc3OCc3ccccc3)s2)cc1
InChIKey: SJXPXGFYLQILLA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 568.7, ALogP 5.17, HBA 7, HBD 3, PSA 122.6, QED 0.1
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCOC3(CC3)C2)n1
InChIKey: SXTLGAASSKMLCJ-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 556.69, ALogP 2.52, HBA 9, HBD 3, PSA 136.99, QED 0.45
Compound (SMILES): COc1cc(N(CC2CCCC2)C(=O)NCCCn2cncc2C)ccc1OCCN1CCNCC1
InChIKey: CHGAADMBFNIRHL-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 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 498.67, ALogP 3.28, HBA 7, HBD 2, PSA 83.89, QED 0.44
Compound (SMILES): COc1cc(-c2nc(SCC3CCCCC3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIKey: MPBXPZHWLJAEQA-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 611.2 nM (pChEMBL 6.210000038146973)
Descriptors: MW 514.7, ALogP 6.32, HBA 10, HBD 0, PSA 90.15, QED 0.18
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(S(=O)(=O)NC(C)(C)C)nc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: HZQOVFFRWWDTBN-LJQANCHMSA-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 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 542.71, ALogP 3.41, HBA 8, HBD 2, PSA 116.76, QED 0.57
Compound (SMILES): C[C@@H](Nc1nc(C(=O)O)nc2nc(N[C@@H](CO)c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIKey: VUCORYCZTBOMBO-IERDGZPVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (sequence: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1× Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20. In the 1× assay buffer recombinant HDM2 protein, peptide and Lumi4-Tb Cryptate-conjugate mouse anti-6×His antibody (cisbio, Cat# Tb61HISTLB) were added and transferred to ProxiPlate PLUS (PerkinElmer, Cat#6008269), containing compounds so that final DMSO concentration is 0.1%. Final concentrations of reagents in the assay wells are 0.5 nM HDM2, 0.25 nM anti HIS (Tb label) antibody and 3 nM peptide. After two hour incubation at room temperature in a humidified chamber plates were read on EnVision plate reader with the following settings: excitation: UV, 340 nM, two emission filters: 520 nm and 495 nm respectively. Ratio of em520/em495 was used to calculate % inhibition and to obtain IC50 with 4-parameter logistic equation.
Measurement: IC50 = 1.468 nM (pChEMBL 8.829999923706055)
Descriptors: MW 554.57, ALogP 5.34, HBA 8, HBD 4, PSA 125.19, QED 0.21
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc4ccccc4c3)nc12
InChIKey: WGLFHKCCHPUSHX-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 = 2152 nM (pChEMBL 5.670000076293945)
Descriptors: MW 357.46, ALogP 4.56, HBA 5, HBD 2, PSA 76.72, QED 0.49
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc4ccccc4c3)n2)c1
InChIKey: UAJMVGKWALBKMO-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 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 556.67, ALogP 5.07, HBA 9, HBD 2, PSA 110.51, QED 0.24
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(-c5ccccc5)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: JHHVJJUFEBUGJS-RHLYTPARSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Glo-sensor cAMP assay
Measurement: EC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 460.57, ALogP 4.45, HBA 6, HBD 1, PSA 71.36, QED 0.41
Compound (SMILES): Nc1nc(N2CCN(CCc3ccc(C(=O)NO)cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: HRGQWBYMUJHLHD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 220.5 nM (pChEMBL 6.659999847412109)
Descriptors: MW 449.48, ALogP 0.85, HBA 11, HBD 3, PSA 150.94, QED 0.29
Compound (SMILES): CC(c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(F)(F)c1nncn1C
InChIKey: PDWLTRFPUGHJDL-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 436.38, ALogP 4.89, HBA 4, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): O=C(CCS)Nc1cccc(S(=O)(=O)O)c1
InChIKey: ZQWCQRKCZDGTTE-UHFFFAOYSA-N
Target: BlaVIM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: Q8GDC1
Assay: Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 261.32, ALogP 1.19, HBA 4, HBD 3, PSA 83.47, QED 0.56
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)C2CC(O)C2)CC4)n1
InChIKey: FECUDQWTOGHUNW-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.31, ALogP 3.53, HBA 4, HBD 2, PSA 74.15, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)c2ncc(S(=O)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: QZKUIFAUTUHXEU-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 546.64, ALogP 3.98, HBA 8, HBD 1, PSA 108.39, QED 0.58
Compound (SMILES): CC(C)c1cccc(C(C)C)c1-c1ccc(C(=O)O)s1
InChIKey: ZFLKUYKEQDFSKV-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Binding affinity to castor beans ricin toxin A subunit assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 640000 nM (pChEMBL 3.190000057220459)
Descriptors: MW 288.41, ALogP 5.36, HBA 2, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): NC(=O)[C@@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C1CCCCC1
InChIKey: YYGMMRPFLGPZDN-ABVVNCBOSA-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 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 757.89, ALogP 1, HBA 10, HBD 5, PSA 219.74, QED 0.24
Compound (SMILES): COc1cc([C@H]2c3cnccc3C(=O)N3C[C@H](C(=O)c4ccccc4)N(C(C)=O)C[C@H]23)cc2c1OCO2
InChIKey: QAQIXWAAUHTHBA-RQTOMXEWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 499.52, ALogP 2.89, HBA 7, HBD 0, PSA 98.27, QED 0.51
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(C)C)C(=O)OCC
InChIKey: RBURATIUAJMATB-WKZIBFJNSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 534.57, ALogP 1.26, HBA 9, HBD 3, PSA 183.04, QED 0.13
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: PJUDASBCCYGEHY-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.44, ALogP 3.57, HBA 8, HBD 2, PSA 103.77, QED 0.47
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3cncnc3)cc2=O)C(C)(C)C1
InChIKey: GZFKMOKZJQNTDZ-ICCFGIFFSA-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 6.300000190734863)
Descriptors: MW 467.61, ALogP 3.3, HBA 7, HBD 1, PSA 101.21, QED 0.7
Compound (SMILES): CNc1ccc2ccc(OCc3cc(CO)cc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: RSQPUMSNAGYDHC-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 460.93, ALogP 4.32, HBA 8, HBD 3, PSA 111.11, QED 0.35
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccncc2)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: FCDMFCWOSBGCHV-BHEJXMHWSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1491.75
Compound (SMILES): O=C(NCc1ccc2cc(CNC3CCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: TUIWZWXLGNLGBS-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 401.47, ALogP 2.75, HBA 5, HBD 3, PSA 91.29, QED 0.46
Compound (SMILES): Cc1ccn(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(N6CC(O)C6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: LROKUTZNPCSZIS-WJKQRCEYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 546.56, ALogP 1.91, HBA 12, HBD 3, PSA 149.6, QED 0.29
Compound (SMILES): CC(C)c1cc(N)c2ccc(OCc3cncc(-c4c[nH]c5c(N)ncnc45)c3)cc2n1
InChIKey: FYKOQGKZHMQLJI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 425.5, ALogP 4.43, HBA 7, HBD 3, PSA 128.62, QED 0.38
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(N[C@H]3CC[C@@H](O)C3)ccn2)c1
InChIKey: AEKTYMRSPUDUDR-MOXGXCLJSA-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 420.52, ALogP 3.13, HBA 7, HBD 3, PSA 104.96, QED 0.54
Compound (SMILES): COc1ccc(CSc2nc(Sc3nccs3)c(C#N)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1
InChIKey: ITEYFSBDYFNGHN-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 538.68, ALogP 5.95, HBA 11, HBD 0, PSA 99.38, QED 0.14