lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCc1c(-c2ccc(F)c(F)c2)[nH]c2ccccc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: IILLFOPYOPFEFK-XLIONFOSSA-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 399.4, ALogP 2.02, HBA 3, HBD 4, PSA 94.22, QED 0.53
Compound (SMILES): c1ccc([C@H]2CN(c3cc(O[C@H]4C[C@@H](c5ccccc5)C4)ncn3)CCO2)cc1
InChIKey: ASCJRRKWUBNNDJ-BHIFYINESA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.48, ALogP 4.38, HBA 5, HBD 0, PSA 47.48, QED 0.65
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)nc3)cc(OC(C)C)c2)n1)OCC
InChIKey: WKJQPIXPCLPWGD-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 566.57, ALogP 4.74, HBA 11, HBD 1, PSA 147.94, QED 0.29
Compound (SMILES): O=C(NCCn1cccc1)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: OUXFKNRAWCUZTK-QAQDUYKDSA-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 437.46, ALogP 5.36, HBA 2, HBD 2, PSA 49.82, QED 0.42
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCS(=O)(=O)CC1c1ccccc1
InChIKey: KUDMKGHATITQTL-SLJLDQLWSA-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 576.72, ALogP 3.5, HBA 7, HBD 1, PSA 112.81, QED 0.51
Compound (SMILES): Cc1cc(O)ccc1-c1ccc(C(=O)N(C)c2ccccc2C)o1
InChIKey: RTKVIRWBFKJDSY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NADH measured after 10 mins by HPLC method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 321.38, ALogP 4.55, HBA 3, HBD 1, PSA 53.68, QED 0.77
Compound (SMILES): COc1cccc(-c2c(F)c(F)c(NC(=O)c3c(O)nn4ccccc34)c(F)c2F)c1
InChIKey: MOUXQJXFYIHZAV-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 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 431.35, ALogP 4.52, HBA 5, HBD 2, PSA 75.86, QED 0.37
Compound (SMILES): O=C(NO)c1cccc(/C=C/c2ccnc(-c3cc(F)ccc3O)c2)c1
InChIKey: UIQIHYANPYDABS-SNAWJCMRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852 residues) (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 as substrate by amplex red assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 350.35, ALogP 3.88, HBA 4, HBD 3, PSA 82.45, QED 0.49
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(OC5CCC5)ncc4F)cc3n2)CC1
InChIKey: CLCKDDAPJRHFEN-RUZDIDTESA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.55, ALogP 4.39, HBA 7, HBD 2, PSA 83.4, QED 0.58
Compound (SMILES): CON(C)C(=O)c1cn(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)c(=O)cc1-c1ccccc1
InChIKey: JZJNRTRPQDVBRD-JOCHJYFZSA-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 517.63, ALogP 3.7, HBA 6, HBD 1, PSA 92.08, QED 0.46
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc([C@](C)(O)C(F)(F)F)nc2N2CCC3(CC2)CC3)c1
InChIKey: OAYOODNHGCAAHQ-QHCPKHFHSA-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 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 555.62, ALogP 3.96, HBA 7, HBD 3, PSA 124.52, QED 0.49
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)C(O)Cc3ccccc3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: NNODZHZJKMAGPL-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 557.69, ALogP 3.34, HBA 6, HBD 2, PSA 103.08, QED 0.46
Compound (SMILES): COc1cc(NC(=O)NCCCn2cncc2C)ccc1OCCCCN(C)C
InChIKey: NYDGYLSXSLVVNW-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 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.53, ALogP 3.13, HBA 6, HBD 2, PSA 80.65, QED 0.53
Compound (SMILES): Cc1cc(CNC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)on1
InChIKey: WBGSIOCXANAWFX-SHTZXODSSA-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 439.44, ALogP 5.36, HBA 3, HBD 2, PSA 70.92, QED 0.44
Compound (SMILES): CC(C)c1noc2ncc(C(=O)NC(C)c3cccc(S(N)(=O)=O)c3)cc12
InChIKey: HRWBSXDFUWMVHN-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction using GDP nucleotide as substrate measured after 30 mins by Alphascreen assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 388.45, ALogP 2.48, HBA 6, HBD 2, PSA 128.18, QED 0.69
Compound (SMILES): CC(C)c1csc(-c2cccc(CNc3ccc4[nH]nc(C(=O)O)c4c3)c2O)n1
InChIKey: PXSXLBFXHFSJCN-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 408.48, ALogP 4.83, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(-n3cccn3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: DREZDBNKRFLSRM-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 586.97, ALogP 4.92, HBA 10, HBD 4, PSA 159.56, QED 0.22
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)Cc5cn(nn5)-c5cc(cc(c5)CSCCC(=O)N[C@@H](CNC(=O)CCOCCOCCN)C(=O)N[C@H](C)C(=O)N[C@@H](Cc5cccc(c5)C/C=C/CO4)C(=O)N3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: ZLYZMOOGEULHRL-UNLOAGHFSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET assay
Measurement: Ki > 0.1285 nM (pChEMBL 9.890999794006348)
Descriptors: MW 1568.86
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCCN3CCCCC3)ccc1C2
InChIKey: DCSZPCOOHYVVRY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 400.53, ALogP 4.55, HBA 5, HBD 1, PSA 64.27, QED 0.48
Compound (SMILES): CNc1ccc2ccc(OCc3cc(OC)cc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: DCVRAQYNBQGZQG-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 460.93, ALogP 4.83, HBA 8, HBD 2, PSA 100.11, QED 0.37
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: SAJWGFTVRAIZGR-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 504.4, ALogP 4.87, HBA 5, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccc(OC4CC4)cc3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: UNQBCJFYBMBOCX-BFGHFXMOSA-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 583.73, ALogP 4.22, HBA 7, HBD 2, PSA 99.93, QED 0.45
Compound (SMILES): CC(C)CN(c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIKey: HGMLYYLVYVLCBP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 499.67, ALogP 5.6, HBA 5, HBD 0, PSA 72.91, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(C(=O)N(C)C)ccn2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: AWWLPLGGILQPKC-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 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 587.7, ALogP 4.41, HBA 7, HBD 3, PSA 129.73, QED 0.22
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(C)(C)O)cc(C(F)(F)F)n2)c1
InChIKey: WGDFQWAVRPLYQN-LBPRGKRZSA-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 465.5, ALogP 4.56, HBA 7, HBD 2, PSA 92.93, QED 0.52
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cc2C)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIKey: UHKCWMQSSBPCPJ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.48, ALogP 3.4, HBA 6, HBD 3, PSA 95.17, QED 0.6
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N(C)CCO)c2nc(N)ncc2c1
InChIKey: SXJRNQUKDNTVAI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of 6His tagged AURORA B (1 to 344 residue) (unknown origin) using 5FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.4, ALogP 2.71, HBA 6, HBD 3, PSA 95.5, QED 0.65
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3cccnc3o2)N1
InChIKey: HRGARWRZMRCAAW-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 = 12190 nM (pChEMBL 4.909999847412109)
Descriptors: MW 517.93, ALogP 4.3, HBA 9, HBD 4, PSA 154.63, QED 0.3
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(C)(O)O)nc2N2CCC3(CC2)CC3)c1
InChIKey: PLYFMIMCJXIZMD-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 517.65, ALogP 2.86, HBA 8, HBD 5, PSA 143.89, QED 0.35
Compound (SMILES): Fc1cc(-c2cc3[nH]c4cnccc4c3cn2)ccn1
InChIKey: UMISARFXQADPDX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [3H]PI-2620 from Tau in human brain homogenate incubated for 60 mins by radioligand binding assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 264.26, ALogP 3.31, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): CCC(Sc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIKey: XWILYWSLTSIIPE-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 30 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 403.51, ALogP 4.86, HBA 6, HBD 1, PSA 72.7, QED 0.47
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)C(C)(C)NC(=O)OC(C)(C)C)CC4)n1
InChIKey: VBNVTZNVHDLHQE-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 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 563.49, ALogP 4.18, HBA 6, HBD 3, PSA 121.35, QED 0.43
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC6(CC6)C(F)(F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: PLXUZFGLOYFGII-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 587.59, ALogP 5.13, HBA 6, HBD 0, PSA 63.49, QED 0.37
Compound (SMILES): CC(=O)N1CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
InChIKey: AWAIVXFEKRZZPS-RYCFQHDISA-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 569.71, ALogP 3.93, HBA 6, HBD 1, PSA 98.98, QED 0.51
Compound (SMILES): CC12CC3CC(NC(=O)N[C@H]4CC[C@H](Oc5ccc(C(=O)O)cc5)CC4)(CC(C1)c1ccccc13)O2
InChIKey: OOISGJAFPOQKLB-ZDQKIBCQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 490.6, ALogP 5.31, HBA 4, HBD 3, PSA 96.89, QED 0.53
Compound (SMILES): C[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OCO4)ccc2F)N=C1N
InChIKey: IENHUNDDRIGOLX-NHCUHLMSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys-Met/Asn-Leu mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 480.49, ALogP 2.32, HBA 8, HBD 2, PSA 132.97, QED 0.67
Compound (SMILES): CCNC(=N)NC(=O)Nc1c(CC)cc(C(=O)NC(C)C)cc1CC
InChIKey: YNLDPQYFFGLCQF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.46, ALogP 2.62, HBA 3, HBD 5, PSA 106.11, QED 0.4
Compound (SMILES): CN1CCN(C(=O)CNCC2CC(c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)CC1
InChIKey: HXVZEYMSBIHRGX-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 470.54, ALogP 4.11, HBA 3, HBD 2, PSA 51.37, QED 0.57
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2cccc3ccccc23)sc2c1CCCCC2
InChIKey: POZZESAVRYDAQN-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 424.59, ALogP 6.16, HBA 4, HBD 2, PSA 50.36, QED 0.3
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N[C@@H]3CCC[C@H]3O)nc2N2CCC3(CC2)CC3)c1
InChIKey: WBDQMPJXWVVDEU-DHIUTWEWSA-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 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 541.72, ALogP 4.12, HBA 7, HBD 4, PSA 123.66, QED 0.42
Compound (SMILES): O=C(c1cnc(NC2(c3cnccn3)CCC2)nc1)N1CCC2(CCOCC2)C1
InChIKey: NMEJEQWJOOWNFC-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 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 394.48, ALogP 2.4, HBA 7, HBD 1, PSA 93.13, QED 0.85
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3ccccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: SKZQFKBIJUXXCG-INIZCTEOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at P2X3 receptor (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 507.93, ALogP 3.18, HBA 8, HBD 2, PSA 131.57, QED 0.38
Compound (SMILES): c1cc(-c2cn(Cc3ccc4cc(CNCC5CCC5)[nH]c4c3)nn2)c2[nH]ncc2c1
InChIKey: PITKBRAMOMLSBQ-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 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 411.51, ALogP 4.24, HBA 5, HBD 3, PSA 87.21, QED 0.37
Compound (SMILES): CN1Cc2cc(F)ccc2OCCN(S(=O)(=O)CCl)Cc2cnn3ccc1nc23
InChIKey: NTFOOZGBHCLKPT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin)
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 439.9, ALogP 2.23, HBA 7, HBD 0, PSA 80.04, QED 0.57
Compound (SMILES): Cc1nn(CCO)c(C)c1-c1c(C)c(-c2ccc(O)cc2)nc(N)c1C#N
InChIKey: ZONKYKPKVGEBBM-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 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 363.42, ALogP 2.69, HBA 7, HBD 3, PSA 120.98, QED 0.66
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(OC(C)C)cc3)c3c(N)ncnc32)CC1
InChIKey: BLOJECJRRVAFOT-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 477.61, ALogP 3.36, HBA 8, HBD 1, PSA 102.4, QED 0.35
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: PHOBCUUJAMLIIR-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 506.51, ALogP 3.99, HBA 7, HBD 2, PSA 126.83, QED 0.47
Compound (SMILES): [3H]c1cncc(C(=O)Nc2nc(-c3cc(C)cc(C)c3)c(-c3ccncc3)s2)c1
InChIKey: YDXZLBYHXZOWOC-WJULDGBESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor expressed in HEK293 cells measured by radioligand binding assay
Measurement: Kd = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 386.48, ALogP 5.14, HBA 5, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): C[C@@H](NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)C(N)=O
InChIKey: UBVPDTMIAKQIBT-RAIGVLPGSA-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 415.42, ALogP 3.74, HBA 2, HBD 3, PSA 87.98, QED 0.59
Compound (SMILES): O=C(NCc1ccccc1)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C2(CC2)C1
InChIKey: FFHOKOZNDKFXSM-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 462.53, ALogP 3.18, HBA 5, HBD 2, PSA 87.46, QED 0.61
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3(C)CCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: KGWZOEHQFJJEAC-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 541.72, ALogP 4.12, HBA 7, HBD 4, PSA 123.66, QED 0.38
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(-c5ccccc5)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: JQLVXYNJWAQAAZ-FYSGPMATSA-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 = 83.16 nM (pChEMBL 7.079999923706055)
Descriptors: MW 444.58, ALogP 5.48, HBA 4, HBD 1, PSA 54.56, QED 0.32
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc(Cl)cc2)sc2c1CCC2
InChIKey: YQVSMUSWGKKVEU-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.92, ALogP 4.88, HBA 4, HBD 2, PSA 50.36, QED 0.58
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cc(F)ccc5F)CC4)ccc3C2=O)C(=O)N1
InChIKey: DQLIILBANRDESY-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 453.49, ALogP 3.11, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): O=C(NC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: XCEVCEUCAXWFHD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.33, ALogP 3.89, HBA 2, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): N#Cc1ccc2c(c1)Oc1ccccc1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: WGAPUMSFFGKXEN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 411.34, ALogP 3.89, HBA 4, HBD 2, PSA 94.98, QED 0.67
Compound (SMILES): CCOc1nc(N(C)C)nc(=O)n1C
InChIKey: LOMKVSBXNRUDOI-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 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 198.23, ALogP -0.36, HBA 6, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)F)n2)ccn1
InChIKey: CQKGLFXBOCVPLN-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacteria using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 349.42, ALogP 4.53, HBA 4, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): CC1(C)OCC(c2ccc(C(=O)Nc3cccc(N4CCOCC4)n3)c(N3CCC4(CC3)CC4)n2)(C(F)(F)F)O1
InChIKey: MCGUFGOBEQTDON-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 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 561.61, ALogP 4.49, HBA 8, HBD 1, PSA 89.05, QED 0.57
Compound (SMILES): CCc1cc(NC(C)=O)c2ccc(OCc3cncc(-n4cc([C@@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIKey: OBNJNYYZEUWVSR-SANMLTNESA-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 523.6, ALogP 4.9, HBA 9, HBD 2, PSA 130.07, QED 0.31
Compound (SMILES): CC(=O)NCCCNc1ncnc(OCc2cccc(-c3ccccc3)c2C)n1
InChIKey: BRTFIZOCYLZIHX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay
Measurement: IC50 = 2145 nM (pChEMBL 5.670000076293945)
Descriptors: MW 391.48, ALogP 3.36, HBA 6, HBD 2, PSA 89.03, QED 0.54
Compound (SMILES): O=C(C1CNCC1c1ccccc1)N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: DLHPSVPNWHRWMD-FJGWTWLBSA-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 512.65, ALogP 3.44, HBA 6, HBD 2, PSA 87.46, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C(=O)OC
InChIKey: AHOQUNYTDVRQHT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 212.7 nM (pChEMBL 6.670000076293945)
Descriptors: MW 558.64, ALogP 4.72, HBA 10, HBD 3, PSA 125.88, QED 0.22
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(C)cc3)n2)c1
InChIKey: KNHDWAHCQKUXFX-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 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 520.64, ALogP 4.23, HBA 9, HBD 2, PSA 110.51, QED 0.28
Compound (SMILES): COc1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1C#N
InChIKey: MGSHJKZMJFKNCE-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 284.33, ALogP 4.07, HBA 3, HBD 0, PSA 45.91, QED 0.83
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(=O)O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIKey: TZVLOKOTDGTSLO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of RNATES-induced intracellular calcium flux measured after 10 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 554.13, ALogP 5.28, HBA 4, HBD 1, PSA 81.16, QED 0.46
Compound (SMILES): Cn1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COc4ccc5ccc(NC6CC6)nc5c4)O3)c3ncnc(N)c23)n1
InChIKey: YMKOHBLIWAKQFU-WMTXJRDZSA-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 512.57, ALogP 3.26, HBA 11, HBD 3, PSA 138.16, QED 0.3
Compound (SMILES): Nc1cc(-c2ccc3c(c2)CCO3)nc(N)n1
InChIKey: GGUVBEAIFLOBRN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 228.25, ALogP 1.24, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2cnc3nc(N4CCN(C)CC4)ncc3c2=O)C2(CCCC2)C1
InChIKey: GOKGULIWHWIPKJ-YDONVPIESA-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 551.61, ALogP 2.05, HBA 9, HBD 1, PSA 107.69, QED 0.6
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3nc(C(C)(C)C)no3)n2)cn1
InChIKey: LJSVDEOHWCABIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: BTK-POLYGAT-LS ASSAY: The purpose of the BTK in vitro assay is to determine compound potency against BTK through the measurement of IC50. Compound inhibition is measured after monitoring the amount of phosphorylation of a fluorescein-labeled polyGAT peptide (Invitrogen PV3611) in the presence of active BTK enzyme (Upstate 14-552), ATP, and inhibitor. The BTK kinase reaction was done in a black 96 well plate (costar 3694). For a typical assay, a 24 μL aliquot of a ATP/peptide master mix (final concentration; ATP 10 μM, polyGAT 100 nM) in kinase buffer (10 mM Tris-HCl pH 7.5, 10 mM MgCl2, 200 μM Na3PO4, 5 mM DTT, 0.01% Triton X-100, and 0.2 mg/ml casein) is added to each well. Next, 1 pL of a 4-fold, 40× compound titration in 100% DMSO solvent is added, followed by adding 15 uL of BTK enzyme mix in 1× kinase buffer (with a final concentration of 0.25 nM). The assay is incubated for 30 minutes before being stopped with 28 pL of a 50 mM EDTA solution. Aliquots (5 uL) of the kinase reaction are transferred to a low volume white 384 well plate (Corning 3674), and 5 pL of a 2× detection buffer (Invitrogen PV3574, with 4 nM Tb-PY20 antibody, Invitrogen PV3552) is added. The plate is covered and incubated for 45 minutes at room temperature. Time resolved fluorescence (TRF) on Molecular Devices M5 (332 nm excitation; 488 nm emission; 518 nm fluorescein emission) is measured. IC50 values are calculated using a four parameter fit with 100% enzyme activity determined from the DMSO control and 0% activity from the EDTA control.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 486.58, ALogP 4.5, HBA 9, HBD 2, PSA 123.65, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)n1
InChIKey: MMWZITIAHMMQMC-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 536.61, ALogP 2.61, HBA 8, HBD 3, PSA 127.76, QED 0.47
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(CC5CCCCC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HEJDXESUUWJNDH-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.56, ALogP 3.21, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)N[C@H]1CCNC1=O
InChIKey: LWHBTAZNEXDNMN-SFHVURJKSA-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 383.4, ALogP 3.05, HBA 2, HBD 3, PSA 73.99, QED 0.63
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: OATARLYQAWJJOQ-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 512.68, ALogP 4.22, HBA 7, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): CCCN(Cc1c(Cl)cc(NC(=O)Cc2ccc(S(C)(=O)=O)cc2)cc1Cl)CC1CCCCC1
InChIKey: ZXUNIWOBNCZNPJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD expressed in HEK293T cells assessed as increase in Gal4 reporter gene transcription measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 525.54, ALogP 6.37, HBA 4, HBD 1, PSA 66.48, QED 0.39
Compound (SMILES): CC(C)(F)CN1CCc2cc(O)ccc2C1c1ccc(OCCCOc2ccc(C(=O)NO)cc2)cc1
InChIKey: OHEFUKPQROZRMX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estradiol from full-length ERalpha (unknown origin) measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 132.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 508.59, ALogP 5.05, HBA 6, HBD 3, PSA 91.26, QED 0.2
Compound (SMILES): O=C(NCC1(F)CC1)N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: MSRYNISMJFGQRL-RUZDIDTESA-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 454.55, ALogP 3.12, HBA 5, HBD 2, PSA 87.46, QED 0.73
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(C3CC3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cccc(F)c1
InChIKey: ISIMMMMVEOSJSW-RBJSKKJNSA-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 509.63, ALogP 3.02, HBA 6, HBD 2, PSA 90.7, QED 0.66
Compound (SMILES): CN1C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: GSGQKVJVZLVGIE-IXKZDAGASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1152.32
Compound (SMILES): CNc1ccc2ccc(CC[C@H]3C[C@@H](n4cc(C5CCOCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: RPMQHTJLOCAVBE-VCSRXXJTSA-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 502.62, ALogP 3.41, HBA 9, HBD 4, PSA 131.34, QED 0.32
Compound (SMILES): O=C(NCCN1CCNCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: PYGUALFMNACZGI-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 490.55, ALogP 3.67, HBA 5, HBD 3, PSA 73.47, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2CCO
InChIKey: MVNTXFYJDTYIDW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 555.55, ALogP 4.99, HBA 6, HBD 2, PSA 100.99, QED 0.46
Compound (SMILES): CCN(CC)S(=O)(=O)/N=C(/N=C(/C)N)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LGOBCRUUMMNHGQ-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 475.02, ALogP 3.46, HBA 3, HBD 1, PSA 103.72, QED 0.51
Compound (SMILES): O=C(O)C1CCN(Cc2ccc3onc(Nc4cccc(-c5ccccc5)c4Cl)c3c2)CC1
InChIKey: XVKGEJLIQFTOAY-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 = 610.3 nM (pChEMBL 6.210000038146973)
Descriptors: MW 461.95, ALogP 6.19, HBA 5, HBD 2, PSA 78.6, QED 0.36
Compound (SMILES): CN(C)C(=O)CN(C)C(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: KVTMGGBLIBZSJC-SHTZXODSSA-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 443.47, ALogP 4.29, HBA 2, HBD 1, PSA 56.41, QED 0.64
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(N)=O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: XEQFZSRNLOMEGR-ACEGBTHOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by Qube-automated patch clamp assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 3631.44
Compound (SMILES): O=C(CCc1c(-c2ccc(F)c(F)c2)[nH]c2c(F)cc(F)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: BXBGQWDJOYEUDD-UZLBHIALSA-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 435.38, ALogP 2.3, HBA 3, HBD 4, PSA 94.22, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: MDEKUXJFTPZLIL-FTJBHMTQSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 532.69, ALogP 2.81, HBA 4, HBD 6, PSA 163.19, QED 0.1
Compound (SMILES): COc1ccccc1-c1cc(=O)n(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)cc1C(=O)N(C)C(C)C
InChIKey: CHTFZUHGTFXRPB-XMMPIXPASA-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 559.71, ALogP 4.55, HBA 6, HBD 1, PSA 92.08, QED 0.42
Compound (SMILES): CN(c1ncnc2[nH]c3ccc(Cl)cc3c12)C1CCCN(CCC#N)C1
InChIKey: XIPBLMGUSQVVII-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 = 3811 nM (pChEMBL 5.420000076293945)
Descriptors: MW 368.87, ALogP 3.58, HBA 5, HBD 1, PSA 71.84, QED 0.76
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(C(=O)NCCO)cc2N2CCC3(CC2)CC3)c1
InChIKey: ICBAFJWUYGNUML-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 528.68, ALogP 3.12, HBA 6, HBD 4, PSA 127.84, QED 0.42
Compound (SMILES): CCN(C)c1nc(=O)n(-c2cccnc2)c2cc(Cl)ccc12
InChIKey: RFOSOYYKBITPCA-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 314.78, ALogP 2.89, HBA 5, HBD 0, PSA 51.02, QED 0.75
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: WJRGDFQLMONQQZ-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 535.55, ALogP 4.52, HBA 7, HBD 2, PSA 123.17, QED 0.39