lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIKey: RORZIIMZZISILB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 494.64, ALogP 6.1, HBA 7, HBD 1, PSA 87.5, QED 0.32
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1)[C@H](OC(=O)c1cc(OC(C)=O)c(OCc3ccccc3)c(OC(C)=O)c1)C2
InChIKey: OMZSTABGYDVZJQ-XRSDMRJBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of cGAMP-STING signaling pathway in human THP-1 cells assessed as increase in ISRE activation by measuring luciferase activation in presence of cGAMP by luciferase reporter gene assay
Measurement: EC50 = 14996 nM (pChEMBL 4.820000171661377)
Descriptors: MW 842.76, ALogP 5.64, HBA 18, HBD 0, PSA 228.86, QED 0.12
Compound (SMILES): CCOC(=O)c1sc(-c2ccccc2)nc1OC
InChIKey: XHFZQDBLJDTWBH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.32, ALogP 3, HBA 5, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): COc1ccc(CNc2ccc(O)cc2)cc1-c1ccc(P(=O)(O)O)o1
InChIKey: GCFDUSMMMYOJKZ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase by spectrophotometric method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 375.32, ALogP 3.08, HBA 5, HBD 4, PSA 112.16, QED 0.39
Compound (SMILES): CC1CCCCN1c1ccc(/C=N/Nc2ccccc2)cc1
InChIKey: VPOQLYIXHYKVLY-HMMYKYKNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine hydrochloride as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 293.41, ALogP 4.51, HBA 3, HBD 1, PSA 27.63, QED 0.66
Compound (SMILES): C#CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: FPGAZJDABUDYDU-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 458.53, ALogP 0.76, HBA 10, HBD 1, PSA 116.86, QED 0.45
Compound (SMILES): CCCCCCN1C(=O)c2ccc(C(=O)OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)cc2C1=O
InChIKey: MHKJNNRTQJGJPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 37.81 nM (pChEMBL 7.420000076293945)
Descriptors: MW 511.56, ALogP 2.45, HBA 9, HBD 1, PSA 154.55, QED 0.25
Compound (SMILES): C=CC(C)(C)C12C=C(O)C(=O)N3/C(=C/c4cnc[nH]4)C(=O)NC31N(OC)c1ccccc12
InChIKey: JTJJJLSLKZFEPJ-LICLKQGHSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli DH5alpha FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 433.47, ALogP 2.35, HBA 6, HBD 3, PSA 110.79, QED 0.5
Compound (SMILES): Cc1ccccc1/C=C/C1=NNC(S)CC1
InChIKey: DRYHLBHLUXJOAV-VOTSOKGWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 232.35, ALogP 3, HBA 3, HBD 2, PSA 24.39, QED 0.75
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](C#Cc2cccc(-c3ccccc3)c2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: KWFKSXXWFNZCAS-NLMZKZONSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 551.55, ALogP -1.33, HBA 11, HBD 6, PSA 189.49, QED 0.2
Compound (SMILES): CCCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: WVTOUIFLKZJSCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 502.62, ALogP 3.11, HBA 10, HBD 2, PSA 104.34, QED 0.4
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: KCZPBJSZSVXRKX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal his-tagged human recombinant LSD1 using 10-acetyl-3,7-dihydroxyphenoxazine as substrate measured for 30 mins by multiplate reader analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 489.39, ALogP 5.89, HBA 3, HBD 2, PSA 83.47, QED 0.44
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)COC(=O)[C@]3(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c4ccc(O)c(O)c4)C3)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: PRTKPYKFOUWGGI-DZESLHPLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1087.26
Compound (SMILES): Cc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O
InChIKey: FYQFGPXCVPNXLM-DENIHFKCSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of His-tagged recombinant PGAM1 (unknown origin) assessed as reduction in ATP production in presence of pyruvate kinase M1 and ATP by Kinase-Glo Max luminescent kinase assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 456.4, ALogP 2.84, HBA 10, HBD 7, PSA 177.14, QED 0.23
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccccc2N2C[C@H]3C[C@@H]2CN3)n1
InChIKey: YBFGXPBFJMPQKO-HUUCEWRRSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.46, ALogP 3.09, HBA 6, HBD 2, PSA 79.38, QED 0.66
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCCCC1
InChIKey: DWFOPGQSOBAJKR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 584.76, ALogP 5.13, HBA 8, HBD 1, PSA 106.58, QED 0.22
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN2CCS(=O)(=O)CC2)cc1
InChIKey: WNXFTDZFOIOYHP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 531.72, ALogP 3.16, HBA 9, HBD 2, PSA 127.51, QED 0.28
Compound (SMILES): CS(=O)(=O)n1c(COCc2ccccc2)c(C(=O)O)c2ccccc21
InChIKey: QFZLNBDVDWTDPH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) by competition radioligand binding assay
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 359.4, ALogP 2.86, HBA 5, HBD 1, PSA 85.6, QED 0.73
Compound (SMILES): Cc1ccc2c(-c3c(-c4c(C)cc(CN)cc4C)ncn3C)ccnc2c1
InChIKey: ARHSYLADQLXDPH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Antagonist activity against recombinant human GST-tagged NSD3 PWWP1 domain (247 to 398 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 356.47, ALogP 4.69, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Fc1ccc(-c2csc(-c3csc(Nc4ccc(N5CCOCC5)cc4)n3)n2)cc1
InChIKey: WQSJSSATIQYNDV-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 1615 nM (pChEMBL 5.789999961853027)
Descriptors: MW 438.55, ALogP 5.65, HBA 7, HBD 1, PSA 50.28, QED 0.44
Compound (SMILES): COCCOCO[C@H]1CN(c2ccc(O[C@@H]3CCN(c4cc(OC)ncc4Cl)C[C@H]3C)cc2)[C@@H](CC(=O)O)[C@@H]1C
InChIKey: IHSWSXWGVLBVHR-UAVGYUILSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 578.11, ALogP 4.34, HBA 9, HBD 1, PSA 102.82, QED 0.27
Compound (SMILES): CC(=O)OC[C@](C)(OC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@@H]2C1
InChIKey: NIGGKHQHUNJNPM-PTFRMSQESA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of SOAT2 (unknown origin)
Measurement: IC50 = 3059 nM (pChEMBL 5.510000228881836)
Descriptors: MW 529.54, ALogP 2.73, HBA 11, HBD 1, PSA 151.46, QED 0.43
Compound (SMILES): O=C(O)C(=O)NC(=O)C(=O)O
InChIKey: YIHINPWRGAKPRC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Competitive inhibition of KDM5B (unknown origin) in human MM1.S cells by TR-FRET assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 161.07, ALogP -2.2, HBA 4, HBD 3, PSA 120.77, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccc(CN3CCNCC3)cn2)nc1-c1ccc2scnc2c1.Cl
InChIKey: MFIHIINAMUKCPP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.54, ALogP 3.61, HBA 8, HBD 2, PSA 78.86, QED 0.51
Compound (SMILES): CC(C)(CC(=O)N1CCN(c2ccc(O)cc2)CC1)c1ccccc1
InChIKey: UMSFQBOKDFFFTQ-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 338.45, ALogP 3.41, HBA 3, HBD 1, PSA 43.78, QED 0.93
Compound (SMILES): COc1c(O)c2c(c3c1O[C@@]1(O)C(C)(C)[C@H](C)O[C@@]31O)C(=O)C(C)=CC2=O
InChIKey: RFLUIIWXOBEDGV-QNHKUEPCSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 376.36, ALogP 1.4, HBA 8, HBD 3, PSA 122.52, QED 0.67
Compound (SMILES): O=C(O)/C=C/c1c(-c2ccc([S+]([O-])Cc3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2
InChIKey: SDIVMACRYDSPKL-ISLYRVAYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 467.59, ALogP 6.17, HBA 3, HBD 1, PSA 65.29, QED 0.26
Compound (SMILES): OC[C@H]1O[C@H](Oc2cc(CCc3ccc(O)cc3O)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ASWCDNCVFOTPMT-VRECAULFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate incubated for 5 mins
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 570.54, ALogP -2.76, HBA 14, HBD 10, PSA 239.22, QED 0.15
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccccc2F)n1)c1ccc(Br)cc1
InChIKey: QWRYMPQTLNRZEE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 636.46, ALogP 8.29, HBA 6, HBD 1, PSA 82.45, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: WYRWMHULAQJGDO-DKWPCZOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1094.34
Compound (SMILES): NC1CCN(C(=O)c2cccc(Nc3n[nH]c4ncc(Cc5cc(F)ccc5F)cc34)c2)CC1
InChIKey: KYEWKMLSJVGGND-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 462.5, ALogP 4.13, HBA 5, HBD 3, PSA 99.93, QED 0.41
Compound (SMILES): COc1cccc(F)c1-c1cc2c(-c3cnn(C)c3)n[nH]c2cn1
InChIKey: SNEVELHKRKAROD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Binding affinity to recombinant human HPK1 (1 to 346 residues) expressed sf9 cells incubated for 1 hr by LanthaScreen assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 323.33, ALogP 3.17, HBA 5, HBD 1, PSA 68.62, QED 0.63
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3ccccc3)c2C)c1
InChIKey: JVVHYNAMDZBBNP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.37, ALogP 2.85, HBA 6, HBD 1, PSA 78.27, QED 0.77
Compound (SMILES): O=C(CCc1ccccc1)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: NBCUSQZLEJMJAZ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 450.37, ALogP 6.1, HBA 3, HBD 1, PSA 46.92, QED 0.37
Compound (SMILES): CCN(CC)CC(=O)N(CCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC(C)C)c1
InChIKey: JLGLBOFMTDMCEV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 604.75, ALogP 4.06, HBA 10, HBD 1, PSA 125.04, QED 0.19
Compound (SMILES): CC(=O)O[C@@H]1C(=O)C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIKey: YVEPXTGDGRQENY-AJQSKXSLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 5296.63 nM (pChEMBL 5.28000020980835)
Descriptors: MW 358.43, ALogP 2.81, HBA 5, HBD 0, PSA 77.51, QED 0.67
Compound (SMILES): Cc1nn(C)cc1-c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1Cl
InChIKey: GEQMDKKVXALFFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 384.89, ALogP 1.67, HBA 7, HBD 1, PSA 93.01, QED 0.86
Compound (SMILES): CC(C)CC(CC(=O)NO)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(C)C(N)=O
InChIKey: CRCPLBFLOSEABN-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 at 50 uM using (7Mca-Y-V-A- D -A-P- K(Knp) as a flurogenic substrate measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.54, ALogP 1.41, HBA 5, HBD 5, PSA 150.62, QED 0.26
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O
InChIKey: BPBUFYVHTSCTMP-GOTSBHOMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as inhibition constant using pNPP as substrate
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 599.64, ALogP 1.53, HBA 7, HBD 6, PSA 208.43, QED 0.1
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Cc1cc(C2CCCCC2)nc(C2CCCCC2)c1)P(=O)(OC(C)C)OC(C)C
InChIKey: LYBAIYWMEMWKNF-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 599.73, ALogP 10.13, HBA 7, HBD 0, PSA 83.95, QED 0.2
Compound (SMILES): Cc1nn(CCCCc2ccnc(N)c2)c2ccc(NC(=O)NCCCn3cncc3C)cc12
InChIKey: XRSZHRHGSHEGOQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 460.59, ALogP 4.06, HBA 7, HBD 3, PSA 115.68, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)/C=C/c1cccc(O)c1)c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: GCXNTFCQBBJOBA-WTNCMQEWSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant PDE9A (181 to 506 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 393.45, ALogP 2.83, HBA 6, HBD 3, PSA 112.9, QED 0.58
Compound (SMILES): CCCc1cc(=O)n2ncnc2[nH]1
InChIKey: KZPRAIXAZRGXPX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: TR-FRET (Time-Resolved Fluorescence Resonance Energy Transfer) Assay: In this assay, the potency (IC50) of each compound was determined from a ten point (1:3 serial dilution; final compound concentration range in assay from 100000 nM to 5.08 nM) titration curve using the following outlined procedure. To each well of a white Greiner 1536 Lumitrac 1536 well-plate, 50 nL of compound (100 fold dilution in final assay volume of 5 μL) was dispensed, followed by the addition of 4 μL of 1× assay buffer (50 mM Hepes 7.3, 0.5 mM TCEP, 0.005% Brij-35, 0.02% BSA, 50 μM Na-L-Ascorbate and 2 μM AmFe(II)Sulfate) containing 5 nM of Full-length KDM5B enzyme (recombinant protein from baculovirus-transfected Sf21 cells: full-length KDM5B; MW=176.825 kDa). Following a 30 minutes compound and enzyme incubation in a humidified chamber, each reaction was initiated by the addition of 1 μL 1× assay buffer containing 50 nM biotinylated H3K4Me3 peptide, and 500 nM α-ketoglutarate. The final reaction in each well of 5 μL consists of 5 nM KDM5B, 500 nM biotinylated-peptide, and 500 nM α-ketoglutarate. De-methylation reactions were allowed to proceed for 60 minutes. Reactions were immediately quenched by the addition of 5 uL of 2× Lance Detection Buffer (PerkinElmer) with 0.5 mM EDTA and 2 nM of Eu-anti-H3K4Me1-2 antibody, and 30 nM of Streptavidin-conjugated Dylight 650 detection reagents. After 60 minutes incubation with detection reagents, reaction plates were read on a PerkinElmer EnVision plate reader using standard TR-FRET protocol. Briefly, excitation of donor molecules (Eu-chelate-anti-H3K4Me1-2-antibody) with a laser light source at 337 nm produces energy that can be transferred to Dylight-650 acceptor molecules if this donor:acceptor pair is within close proximity. Fluorescence intensity at both 665 nm (acceptor) and 615 nm (donor) are measured and a TR-FRET ratio calculated for each well (acceptor intensity/donor intensity).
Measurement: IC50 = 47620 nM (pChEMBL 4.320000171661377)
Descriptors: MW 178.19, ALogP 0.37, HBA 4, HBD 1, PSA 63.05, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc5ccccc5c4)n3)cc2C(F)(F)F)CC1
InChIKey: OMKAVXZZBVVUSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 463.51, ALogP 5.81, HBA 5, HBD 1, PSA 44.29, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(F)cc5)n4)CC3)c(Cl)c2)cc1
InChIKey: QXFUUUUPFHLNHI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgammat expressed in COS7 cells by luciferase assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 574.46, ALogP 6.24, HBA 6, HBD 1, PSA 102.16, QED 0.27
Compound (SMILES): COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC)O1
InChIKey: PURGDQCDJJEGGD-QYJMZRRXSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 473.39, ALogP -4.18, HBA 13, HBD 5, PSA 221.86, QED 0.24
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nn1c(C)cc(C)c(C#N)c1=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: MFAOGOLWUXCFFL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 colorimetric enzyme immunoassay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 502.96, ALogP 4.26, HBA 7, HBD 1, PSA 106.12, QED 0.44
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(Br)cc(C(C)(C)C)c3)c2C)c1
InChIKey: YKWPEMPWASAAMT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 473.37, ALogP 4.91, HBA 6, HBD 1, PSA 78.27, QED 0.57
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1
InChIKey: PFAMZFLIZLKOEB-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1 in human HPAF-II cell
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 350.33, ALogP 4.31, HBA 5, HBD 1, PSA 102.45, QED 0.42
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccccc2F)n1)c1ccc(OC)cc1
InChIKey: XXTRXNACJFKCTN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 587.59, ALogP 7.53, HBA 7, HBD 1, PSA 91.68, QED 0.16
Compound (SMILES): COc1ccc(NC(=O)Cn2cc(COc3ccc(C4Nc5ccccc5C(=O)N4Nc4ccccc4)cc3)nn2)cc1
InChIKey: HOYFNLUVVKZGRF-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer assay
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 575.63, ALogP 5.1, HBA 9, HBD 3, PSA 122.64, QED 0.21
Compound (SMILES): O=c1[nH]c2c(c(=O)[nH]1)C(c1cccs1)c1[nH]c(=S)[nH]c(=S)c1O2
InChIKey: NIQBRYBZDBPWLC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hrs by colorimetric analysis
Measurement: IC50 = 11070 nM (pChEMBL 4.960000038146973)
Descriptors: MW 364.43, ALogP 2.53, HBA 6, HBD 4, PSA 106.53, QED 0.39
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIKey: BCVMEJPYJNFSMU-WUFINQPMSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-DPro-Phe-Arg-AFC as substrate
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 530.67, ALogP 3.03, HBA 5, HBD 4, PSA 122.55, QED 0.26
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)[O-])c(O)c2O.[Na+]
InChIKey: RNIUBLGLQXSMFJ-UHFFFAOYSA-M
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) assessed as decrease in absorbance in presence of LDH, pyruvate kinase M2 and NADH by spectroscopic analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 335.29, ALogP 1.09, HBA 6, HBD 4, PSA 141, QED 0.41
Compound (SMILES): N#Cc1ccc(Nc2ccccc2C(=O)O)cc1C(F)(F)F
InChIKey: PKYZKMDQOMDNPB-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 306.24, ALogP 4.02, HBA 3, HBD 2, PSA 73.12, QED 0.9
Compound (SMILES): COc1cccc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)c1
InChIKey: RGKSOFASRNLNSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 443.47, ALogP 4.67, HBA 6, HBD 1, PSA 53.52, QED 0.62
Compound (SMILES): CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3cccc4cnccc34)n2)c1
InChIKey: MPZHKRAQQZCFRK-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 4.37 nM (pChEMBL 8.359999656677246)
Descriptors: MW 482.63, ALogP 4.57, HBA 7, HBD 3, PSA 83.99, QED 0.3
Compound (SMILES): O=C(c1cnn(-c2cc(NCc3ccccc3)ncn2)c1)N1CCOCC1
InChIKey: SNVYCSHDZVNWFI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using histone as substrate in presence of ATP by luminescent ADP detection assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 364.41, ALogP 1.75, HBA 7, HBD 1, PSA 85.17, QED 0.74
Compound (SMILES): CC(=O)SCC(=O)Nc1cc(C)c(Br)cc1Cl
InChIKey: MNBCLKJNYTWVSE-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB elastase using aminobenzoyl-Ala-Gly-Leu-Ala-p-nitro-benzyl-amide as substrate b microtiter-based fluorimetric assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 336.64, ALogP 3.63, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccccc1OC
InChIKey: UIRLFZWZKRAWKT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439.56, ALogP 4.41, HBA 4, HBD 3, PSA 100.29, QED 0.57
Compound (SMILES): CCc1ccc(NC(=O)Cn2cc(COc3ccc(C4Nc5ccccc5C(=O)N4Nc4ccccc4)cc3OC)nn2)cc1
InChIKey: XWLSCZQVCOBMGI-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 603.68, ALogP 5.66, HBA 9, HBD 3, PSA 122.64, QED 0.18
Compound (SMILES): Cn1ccnc1-c1cn(CC[C@H](N)Cc2cc(F)c(F)cc2F)nn1
InChIKey: HGEOUJADYLAWLI-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 350.35, ALogP 2.06, HBA 6, HBD 1, PSA 74.55, QED 0.69
Compound (SMILES): COc1c2occc2c(OC)c2c(C)c(/C(=N/c3cc(N4CCNCC4)nc(N4CCNCC4)n3)N3CCNCC3)oc12
InChIKey: KHMFOKHBPZDFJU-BNIPGBBVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 589.7, ALogP 2.1, HBA 12, HBD 3, PSA 128.69, QED 0.23
Compound (SMILES): CCCCNc1cc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc(C(C)(C)C)c1
InChIKey: CFPIFZDXIODBDX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 465.6, ALogP 5.35, HBA 7, HBD 2, PSA 90.3, QED 0.41
Compound (SMILES): COc1ccc(Nc2ncnc3c2ccn3-c2ccc(C)cc2C)cc1Cl
InChIKey: UFRALLBVADGIFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.86, ALogP 5.44, HBA 5, HBD 1, PSA 51.97, QED 0.51
Compound (SMILES): CCCN1C[C@H](c2ccc(N)nc2)OC[C@@H]1C
InChIKey: DFTCYTDJDXZFSK-CMPLNLGQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 235.33, ALogP 1.84, HBA 4, HBD 1, PSA 51.38, QED 0.87
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](CCCc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: IRCMRSLUMHHOCX-IRAFHZQZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 510.5 nM (pChEMBL 6.289999961853027)
Descriptors: MW 402.58, ALogP 6.11, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2cccc(SC)c32)cc1OC
InChIKey: WTQRFZBRKKQJRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Displacement of [3H]-ketanserin from rat 5-HT2B expressed in mouse NIH/3T3 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 368.5, ALogP 4.34, HBA 4, HBD 2, PSA 46.28, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)C(C)C
InChIKey: TWERYIRYQUQGEN-JGPWNBCBSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Competitive binding affinity to full length wild type MLL (unknown origin)
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 2134.46
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C2CO[C@H]3OCC1C3C2)S(=O)(=O)c1ccc2oc(NC3CC3)nc2c1
InChIKey: YRNAPLKHTYPCBB-WAYMSBLISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 654.79, ALogP 3.75, HBA 10, HBD 3, PSA 152.46, QED 0.25
Compound (SMILES): CC(=O)N1CCN(c2ccc(N3CCC[C@@H](NC(=O)Nc4ccc(C(F)(F)F)cc4)C3=O)cc2)CC1
InChIKey: CAUDCMUTODUDII-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 503.53, ALogP 3.69, HBA 4, HBD 2, PSA 84.99, QED 0.67
Compound (SMILES): O=C(NCc1cnnn1Cc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1)c1ccccc1
InChIKey: UDDKHAJYLWSOIK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence spectrophotometry assay
Measurement: IC50 = 32910 nM (pChEMBL 4.480000019073486)
Descriptors: MW 470.92, ALogP 4.68, HBA 6, HBD 1, PSA 90.02, QED 0.39
Compound (SMILES): CN1CCCN[C@@H](Cc2ccc(S(C)(=N)=O)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(Cl)c3)CC1=O)C2=O
InChIKey: RBEMVAOMAZYORX-YCAMTLLZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminal his6-tagged human recombinant Mcl-1 expressed in Escherichia coli assessed as dissociation constant by SPR analysis
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 755.77, ALogP 4.36, HBA 7, HBD 4, PSA 151.77, QED 0.3
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
InChIKey: BQEAMLGUNLZLPY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 618.65, ALogP 6.03, HBA 8, HBD 2, PSA 142.61, QED 0.17
Compound (SMILES): Cn1cc(Nc2cnccc2C(=O)O)c2cccnc21
InChIKey: RBGNHCYGFBRIRO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin ) incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 268.28, ALogP 2.41, HBA 5, HBD 2, PSA 80.04, QED 0.76
Compound (SMILES): NC(=O)c1cnc2c(c1)cc(C1CC1)n2CC(=O)N1CCNC(=O)C1
InChIKey: GYIWVLUZNJTPHE-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 341.37, ALogP -0.03, HBA 5, HBD 2, PSA 110.32, QED 0.81
Compound (SMILES): CCC#CC(=O)N1CCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)CC1
InChIKey: UPNDIAPEMICLHR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 7.71 nM (pChEMBL 8.109999656677246)
Descriptors: MW 458.52, ALogP 3.31, HBA 7, HBD 2, PSA 123.04, QED 0.44
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccnc(N5CCOCC5)c4)c3c2)Cn2nnnc2N1C
InChIKey: BMPACYNXUBMMCR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 472.51, ALogP 1.81, HBA 10, HBD 2, PSA 129.98, QED 0.46
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCN3CCC(OC(=O)Nc4ccc(F)cc4-c4ccc(F)c(Cl)c4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIKey: GZIIELZICVUEPK-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 931.63, ALogP 13.04, HBA 5, HBD 2, PSA 76.92, QED 0.06
Compound (SMILES): CC(C)(C)[Si](F)(c1ccc(C(=O)NC[C@@H](NC(=O)CC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)O[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1)C(C)(C)C
InChIKey: ITXNYWRJDUEJAQ-IPKWDALCSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant PSMA (unknown origin)
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1458.59
Compound (SMILES): Cc1ccc(C(C)C)cc1NC(=O)COC(=O)/C=C/c1ccc(O)cc1O
InChIKey: XRKRGHISYFKGFJ-VQHVLOKHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by microtitre plate analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 369.42, ALogP 3.72, HBA 5, HBD 3, PSA 95.86, QED 0.53
Compound (SMILES): O=C(NNC(=S)NCc1ccccc1)c1ccc(C2=CN3c4ccccc4NC3S2)nc1
InChIKey: VAMXMRODJWSPJH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 16.52 nM (pChEMBL 7.78000020980835)
Descriptors: MW 460.59, ALogP 3.65, HBA 6, HBD 4, PSA 81.32, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCSC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC
InChIKey: FOIBJHCOSKEGLA-BJKOFHAPSA-N
Target: Sphingolipid delta(4)-desaturase DES1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5XIF5
Assay: Inhibition of rat liver microsome DES1 incubated for 1 hr fluorescence based analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 445.75, ALogP 6.23, HBA 4, HBD 3, PSA 69.56, QED 0.16
Compound (SMILES): CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cccnc32)C1
InChIKey: DTKROUMCSFNBCN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 438.92, ALogP 2.85, HBA 5, HBD 1, PSA 84.3, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccnc(CO)c2)c1-c1nn[nH]n1
InChIKey: DOSDOLFANUSZOE-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 332.35, ALogP 0.07, HBA 7, HBD 3, PSA 147.74, QED 0.61
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(CCc4ccc(-c5ccccc5)cc4)c(-c4ccccc4)s3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: DVTKJUFCVZBHFQ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of HIS-tagged recombinant Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli in the presence of NADPH by spectrophotometry based DTNB-coupled assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 698.92, ALogP 6.62, HBA 7, HBD 2, PSA 102.18, QED 0.09
Compound (SMILES): Cc1ccc(-c2cccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)c2)cc1
InChIKey: YAXPFUNOUQSBHF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 442.52, ALogP 3.14, HBA 6, HBD 1, PSA 79.84, QED 0.53
Compound (SMILES): COc1ccc2oc(/C=C/c3ccc(Cl)cc3)cc(=O)c2c1
InChIKey: NORJAEUYEYIVMK-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate incubated for 20 mins by spectramax fluorescence microplate reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 312.75, ALogP 4.63, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): NCCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JZVLLOIJUQAHSL-KBPBESRZSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human IMR-32-ARE-Luc cells by Bright-Glo luciferase assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 415.36, ALogP 1.26, HBA 6, HBD 2, PSA 106.33, QED 0.65
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)CC2CC2)c1)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: LMDFAGJISJLIBJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 544.46, ALogP 5.95, HBA 8, HBD 1, PSA 119.27, QED 0.28
Compound (SMILES): CCOC(=O)c1sc(-c2ccccc2)nc1N
InChIKey: COXKDUFMRDIDIF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.31, ALogP 2.57, HBA 5, HBD 1, PSA 65.21, QED 0.85
Compound (SMILES): Cc1ccc(C2CCN(S(=O)(=O)c3ccc(C(=O)NCC(=O)O)cc3)CC2)cc1
InChIKey: HOLMOQUPSZOLPH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 416.5, ALogP 2.38, HBA 4, HBD 2, PSA 103.78, QED 0.75
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2[123I])n1
InChIKey: PYUYMBOKENEYDV-NHTLRXQVSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to human TSPO
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 444.32, ALogP 5.38, HBA 2, HBD 0, PSA 33.2, QED 0.51
Compound (SMILES): O=c1c2ccccc2sn1CCCCc1ccccc1
InChIKey: VGQHKDFEAOOGSS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 283.4, ALogP 4.09, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC2CC2)c1=O
InChIKey: JYNPCEUBSGNIIR-VJBMBRPKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-COV2 main protease
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 585.7, ALogP 2.57, HBA 8, HBD 4, PSA 164.7, QED 0.29
Compound (SMILES): CCOC(=O)C1CCN(Cc2cc(=O)oc3cc(OCc4ccc([N+](=O)[O-])cc4)ccc23)CC1
InChIKey: HYAGHZRILCINGS-UHFFFAOYSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human Gal-1 assessed as decrease in Gal-1 levels by ELISA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 466.49, ALogP 4.06, HBA 8, HBD 0, PSA 112.12, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C[Se]c2ccccc2)cc1
InChIKey: RSDVRTVGDAKOCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant
Measurement: Ki = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 397.36