lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NN(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: ATKXLLSBCNUHPV-UEIGIMKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 376.5, ALogP 3.41, HBA 3, HBD 3, PSA 60.16, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCOCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: HMCJXPDQJJUVQA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of Sprague-Dawley rat 5-LOX assessed as calcium ionophore A23187-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition and measured after 30 mins by ELISA
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 480.47, ALogP 2.68, HBA 6, HBD 1, PSA 107.52, QED 0.62
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)n1
InChIKey: YFHGVXAURSKWLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 490.57, ALogP 4.11, HBA 9, HBD 2, PSA 125.3, QED 0.42
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1
InChIKey: RAXZNUMNYIKKCT-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 459.5, ALogP 2.66, HBA 7, HBD 1, PSA 107.36, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(-c2c(-c3ccc(F)cc3)nc3c(N4CCOCC4)nccn23)cc1
InChIKey: HEYFVSPGQUBZOE-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y698
Assay: Negative allosteric modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux at 100 uM by calcium 5/6 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.47, ALogP 4, HBA 6, HBD 1, PSA 71.76, QED 0.53
Compound (SMILES): N#Cc1cccc(/C=C/C(=O)c2ccc(O)cc2)c1
InChIKey: IZCIYUNGVIXYJY-RUDMXATFSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Binding affinity to recombinant full-length human His-tagged PDI expressed in Escherichia coli Origami B (DE3) by fluorescence assay
Measurement: Kd = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 249.27, ALogP 3.16, HBA 3, HBD 1, PSA 61.09, QED 0.67
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NC(=O)OCc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WAKHSGZPGZIDOP-BYQQZPSGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 801.95, ALogP 3.14, HBA 9, HBD 7, PSA 211.08, QED 0.11
Compound (SMILES): Nc1nc2[nH]c(-c3ccccc3)c(Cc3cccc(Cl)c3)c(=O)n2n1
InChIKey: NNHSBDAUBQXNBD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 351.8, ALogP 2.91, HBA 5, HBD 2, PSA 89.07, QED 0.59
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3C(=O)N2CCC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: AJDXGCZOUVBRFF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 435.49, ALogP 0.99, HBA 7, HBD 1, PSA 108.6, QED 0.66
Compound (SMILES): CC1=NN(C(=O)C(C)(C)C)[C@H](c2ccccc2)C1
InChIKey: MDGXLMQZIPDPPH-ZDUSSCGKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 244.34, ALogP 3.38, HBA 2, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): COC1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
InChIKey: PXEXOYXTWOQNKO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 357.41, ALogP 1, HBA 6, HBD 1, PSA 93.11, QED 0.88
Compound (SMILES): N#CC1(c2ccc(-c3cnc(N)c(-c4ccc5c(=O)[nH]ccc5c4)n3)cc2)CC1
InChIKey: CUBVIWMQDDONNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 379.42, ALogP 3.79, HBA 5, HBD 2, PSA 108.45, QED 0.56
Compound (SMILES): Cc1nnc2sc(C(O)c3ccccc3)c(N)c2c1C
InChIKey: JYTHBEICVWQRRT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation activity at rat M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.37, ALogP 2.97, HBA 5, HBD 2, PSA 72.03, QED 0.76
Compound (SMILES): Cc1nn(C)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2ccccn2)cc1
InChIKey: KVGHUYNUEYDBNL-WOJBJXKFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by scintillation counting method
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.5, ALogP 4.42, HBA 5, HBD 1, PSA 76.88, QED 0.64
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc3nc(N)sc3c2)CC1
InChIKey: BVPOOCGZNPNMLK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.39, ALogP 1.9, HBA 6, HBD 1, PSA 85.52, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: XFVJLJRNFDPTHA-KQZSHLPZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 940.12, ALogP -1.61, HBA 12, HBD 12, PSA 344.05, QED 0.03
Compound (SMILES): O=c1oc2ccccc2c2nn(S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc12
InChIKey: ARKWDAHDRBYVBL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 18660 nM (pChEMBL 4.730000019073486)
Descriptors: MW 371.33, ALogP 2.29, HBA 8, HBD 0, PSA 125.31, QED 0.31
Compound (SMILES): COc1cc2ncnc(C3CCN(C(=O)c4ccc(OC(C)C)cc4)CC3)c2cc1OC
InChIKey: HNUOKELOOIZICT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human SN12C cells transduced with MEF2-responsive transcription element assessed as reduction in MEF2 transcription by measuring luciferase signal after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 435.52, ALogP 4.45, HBA 6, HBD 0, PSA 73.78, QED 0.57
Compound (SMILES): Nc1nc(-c2ccccc2)nc2oc(-c3ccc(Cl)cc3)nc12
InChIKey: JPABNVCKPPKKBN-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Reversible inhibition of recombinant human Adk-short expressed in Escherichia coli BL21[DE3] assessed as [3H]AMP formation preincubated for 15 mins followed by [3H]adenosine addition measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 322.75, ALogP 4.19, HBA 5, HBD 1, PSA 77.83, QED 0.6
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCC(NS(C)(=O)=O)CC3)cc2)n1
InChIKey: UFDUFCBHSVYWKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by pico-green based spectrofluorometric analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 506.63, ALogP 4.01, HBA 8, HBD 2, PSA 120.24, QED 0.47
Compound (SMILES): COP(=O)(Nc1nn(-c2ccc(-c3cc4nccc(N)n4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C
InChIKey: DXFOEMZXVYYLGH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 2a JFH NS5B RNA dependent RNA polymerase
Measurement: IC50 = 334.8 nM (pChEMBL 6.46999979019165)
Descriptors: MW 517.49, ALogP 4.06, HBA 9, HBD 3, PSA 149.66, QED 0.27
Compound (SMILES): CCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)c(OCCO)c1
InChIKey: AILANCLYZDKELS-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of recombinant full length human GST-tagged PLK2 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 314.2 nM (pChEMBL 6.5)
Descriptors: MW 482.59, ALogP 2.85, HBA 8, HBD 3, PSA 119.92, QED 0.5
Compound (SMILES): CCN1CC2(C1)CN(c1ccc(Nc3ncc(F)c(-c4cnn5c4[C@H](C)CCCC5)n3)nc1)C2
InChIKey: KMRYRPPWJDYHAL-QGZVFWFLSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 462.58, ALogP 4.05, HBA 8, HBD 1, PSA 75, QED 0.61
Compound (SMILES): CCCn1nc(C(=O)N2CCCCC2)c2c1CCC(NCCc1ccc(O)cc1)C2
InChIKey: UKYZNTYQGUYLPN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma2 receptor (unknown origin) after 120 mins in presence of sigma1 antagonist (+)-SKF10047 by microbeta scintillation counting method
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 410.56, ALogP 3.31, HBA 5, HBD 2, PSA 70.39, QED 0.73
Compound (SMILES): CCCCn1cc(C#N)c2c(-c3ccc(C(F)(F)F)cc3F)c3c(nc21)-c1ccccc1C3=O
InChIKey: YLCHGUGGACXUSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT K103N mutant using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincubated for 10 mins followed substarte addition measured after 30 mins by FRET assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 463.43, ALogP 6.74, HBA 4, HBD 0, PSA 58.68, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NKAPEIIZGLOBST-WBQOAOLZSA-N
Target: Sclerostin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q99P67
Assay: Inhibition of biotin-labeled rat recombinant sclerostin assessed as reduction in sclerostin interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 = 507.8 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1584.82
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCNC(=O)COCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O
InChIKey: RQXVQHHVXZJZLE-BCAUEBMXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 3473.95
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)N(C)C1CCN(C#N)C1
InChIKey: SMIKDBUQQPJSFY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.38, ALogP 0.85, HBA 4, HBD 0, PSA 67.65, QED 0.77
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)nc2c1cnn2C(C)C
InChIKey: LQTWDAYNGMMHLV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged recombinant full-length human EZH2 Y641F mutant in PRC2 complex expressed in baculovirus infected Sf9 cells using H3K27me0 biotin/SAM as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 542.69, ALogP 3.71, HBA 8, HBD 2, PSA 112.04, QED 0.35
Compound (SMILES): Cn1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)n1
InChIKey: JRAMDZJYOVJHNL-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 4957 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.49, ALogP 2.02, HBA 7, HBD 3, PSA 100.52, QED 0.4
Compound (SMILES): COc1ccc(CCC[N+]23CCC(CC2)C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)cc1.[Br-]
InChIKey: TUKABHYBAAHQKR-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 486.63, ALogP 4.72, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): Cc1ccccc1-c1c2n(c(=O)n(CCCCN3CCCC(c4c[nH]c5ccccc45)C3)c1=O)CCCC2
InChIKey: HWSOLFLDPYFWLO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 510.68, ALogP 5.46, HBA 5, HBD 1, PSA 63.03, QED 0.34
Compound (SMILES): Clc1ccc(CNC[C@H]2C[C@H]2N2CCNCC2)cc1
InChIKey: FNHCQDWUOSGCNJ-UKRRQHHQSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cell membranes after 30 mins by liquid scintillation analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 279.82, ALogP 1.72, HBA 3, HBD 2, PSA 27.3, QED 0.86
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(Cl)cc1)n2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@H]1O
InChIKey: WUWDBIIUHKNYHJ-WGQQHEPDSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Covalent inhibition of HSP72-NBD (unknown origin) after 2 hrs nucleotide-derived FP probe displacement based by fluorescence polarization assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 592.99, ALogP 1.81, HBA 13, HBD 4, PSA 191.78, QED 0.17
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CCCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIKey: KVXNLJPGYFESSM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 645.89, ALogP 8.85, HBA 6, HBD 1, PSA 72.28, QED 0.12
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccc(F)cc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIKey: ZEDJTJDPOMRMPY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 1 hr followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 426.52, ALogP 2.64, HBA 7, HBD 1, PSA 107.19, QED 0.67
Compound (SMILES): Cc1c(C(=O)N2CCC3(CCCCN3)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: BQSZGJDWGLSGSW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.47, ALogP 1.11, HBA 6, HBD 2, PSA 95.91, QED 0.81
Compound (SMILES): Cc1c(-c2ccnc(C(F)(F)F)c2)ccc2c1CCNC2=O
InChIKey: ORKVHLCVQDSOAL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 306.29, ALogP 3.36, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CC(C)(O)c1ccc(-c2nc3ccc(F)c(F)c3c(=O)[nH]2)cc1
InChIKey: IZGNMSCICRBUAB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 to 1327 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 1 hr in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 316.31, ALogP 3.1, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): CNC1(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)n3)cc2)CC1
InChIKey: SFBBTNSTOUGSHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 385.47, ALogP 2.89, HBA 5, HBD 3, PSA 92.93, QED 0.64
Compound (SMILES): CCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(C)C)C(N)=O)C1=O
InChIKey: UXPYXEUULZIBIJ-RMLFSFLESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT2271 by competition ELISA
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 2603.01
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(OC)n2)n1
InChIKey: RAFJQHUHEFBUDZ-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 443.5, ALogP 2, HBA 7, HBD 3, PSA 133.75, QED 0.14
Compound (SMILES): O=C1N(CCO)c2ccccc2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIKey: RBDQSAKXGCRFGL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 394.48, ALogP 1.53, HBA 5, HBD 2, PSA 89.53, QED 0.82
Compound (SMILES): O=C(NCc1c(F)cccc1F)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: IXTMXTJRVSCXHA-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 427.48, ALogP 3.56, HBA 5, HBD 3, PSA 82.7, QED 0.38
Compound (SMILES): CNC(C(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1)C(O)(C(F)(F)F)C(F)(F)F
InChIKey: BBZWCXAGWSUVPL-JFGZAKSSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma assessed as reduction in [3H]-CE/HDL transfer incubated for 2.5 hrs by topcount scintillation counting assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 614.46, ALogP 6.03, HBA 3, HBD 3, PSA 61.36, QED 0.27
Compound (SMILES): CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2cccc(Br)c2)C1
InChIKey: UAQWSIGLPCUFJO-DZGCQCFKSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human N-terminal His-tagged PCAF by isothermal titration calorimetry
Measurement: Kd = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 416.32, ALogP 2.92, HBA 5, HBD 2, PSA 65.95, QED 0.69
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CO)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: ADAIGBCHEXUEJA-YYXDJDCMSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1634.84
Compound (SMILES): Cc1c(C(=O)N2CCC2c2ccc(F)nc2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FIXORZFOMWKNPV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 393.38, ALogP 1.64, HBA 7, HBD 1, PSA 101.18, QED 0.53
Compound (SMILES): COc1cncc(-c2cccc(C(=O)NCNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2)c1
InChIKey: NQSRCZIIPFGOHW-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.53, ALogP 2.6, HBA 6, HBD 3, PSA 120.86, QED 0.21
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2cc(F)cc(F)c2)O1
InChIKey: FBYAOTSHEWGKTG-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5A transfected in HEK293 cell membranes after 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 376.36, ALogP 4.28, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): Nc1cc(S(=O)(=O)[N-][N+](=O)[O-])cc([N+](=O)[O-])c1O.[Ag+]
InChIKey: DQIAIQBAUCKBTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 277.19, ALogP 0.14, HBA 8, HBD 2, PSA 180.77, QED 0.34
Compound (SMILES): Cc1ccccc1-n1cc(C(=O)NCc2ccc(C(=O)N[C@@H](CCC(C)C)C(N)=O)cc2)cn1
InChIKey: BNVWGKQJYMZHIO-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.57, ALogP 3.13, HBA 5, HBD 3, PSA 119.11, QED 0.43
Compound (SMILES): Cc1ccccc1-c1cc(=O)c(O)c(C(=O)O)[nH]1
InChIKey: XRLUBEBGQPTVFH-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 < 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 245.23, ALogP 1.75, HBA 3, HBD 3, PSA 90.39, QED 0.75
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)C)cc1
InChIKey: KZYUYNQFSHAFTM-AFJFJFNBSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1575.82
Compound (SMILES): N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1
InChIKey: HVLQWXXHYLOLCT-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of hepatic lipase (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 503.58, ALogP 2.44, HBA 7, HBD 2, PSA 124.42, QED 0.51
Compound (SMILES): C[C@H]1CNc2cc(-c3nc(-c4ccc(S(=O)(=O)N(C)C5CC5)cc4)cnc3N)ccc2C(=O)N1
InChIKey: VKCYSWUPOHITAN-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 478.58, ALogP 2.72, HBA 7, HBD 3, PSA 130.31, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc2ncsc2c1
InChIKey: ZOFVIOVNTWOIAF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 603.13, ALogP 6.42, HBA 9, HBD 2, PSA 131.26, QED 0.22
Compound (SMILES): C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4cc(F)cc(Cl)c4)cn3)CC2)n1
InChIKey: VKJYRFNBGGPGJM-BLLLJJGKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as inhibition of 2HG production after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 460.87, ALogP 4.24, HBA 7, HBD 1, PSA 85.17, QED 0.59
Compound (SMILES): COc1c(-c2cnn(C)c2)ccc(C(=O)N[C@@H]2CCN(C#N)C2)c1F
InChIKey: WVBYVBJYEZVBGY-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 343.36, ALogP 1.52, HBA 6, HBD 1, PSA 83.18, QED 0.85
Compound (SMILES): Cc1c(C(=O)N2CCC(C(C)C#N)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ITVUNIJVMXGTRN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 379.42, ALogP 1.53, HBA 7, HBD 1, PSA 112.08, QED 0.74
Compound (SMILES): COCc1nc2cc(Cl)ccn2c1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(\C)c1noc(=O)[nH]1
InChIKey: QZNUPRHBNYAKDD-CVKSISIWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in human MKN45 cells assessed as induction of cell aggregation incubated for 5 days by Hoechst 33342 staining based IN cell analyzer method
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 532.96, ALogP 5.41, HBA 7, HBD 1, PSA 94.65, QED 0.33
Compound (SMILES): COC(=O)c1sc2nc3ccc(OC)cc3cc2c1N
InChIKey: XRJKHUHLPVGTCL-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B expressed in MDCK cells assessed as inhibition of urea transport incubated for 30 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 288.33, ALogP 2.83, HBA 6, HBD 1, PSA 74.44, QED 0.73
Compound (SMILES): c1ccc(COc2ccc(CCOCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2OCc2ccccc2)cc1
InChIKey: KABZVCNOZFGCQY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 600.8, ALogP 9.11, HBA 5, HBD 1, PSA 52.61, QED 0.11
Compound (SMILES): COc1ccc(-c2ccccc2Oc2cc(=O)n(O)c(=O)n2C)cc1
InChIKey: SAMSULGCUCSOJQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 340.34, ALogP 2.25, HBA 7, HBD 1, PSA 82.69, QED 0.74
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CBONFQIDUHERBR-DQWPLWNWSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 2856.5
Compound (SMILES): Cc1nc(C(=O)N[C@H]2CC[C@H](C)CC2)c(C)c(-c2ccc3c(c2C)N(C)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIKey: DILUHFXUBVYRJG-XJTARGMPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.7, ALogP 5.75, HBA 6, HBD 2, PSA 100.99, QED 0.48
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1
InChIKey: VGELKXWRRBSONO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 401.78, ALogP 2.5, HBA 6, HBD 3, PSA 127.07, QED 0.68
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCNC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WAPQBKBKBNYWSZ-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 491.51, ALogP 4.22, HBA 4, HBD 3, PSA 98.74, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(NC(=O)CCCC(=O)NCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3)c3ccccc23)cc1
InChIKey: SUBCRQHVMPHGLA-WOGPBLNHSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-labeled 9-mer Nrf2 peptide amide binding to human KEAP1 kelch domain (322 to 609 residues) expressed in Escherichia coli Arctic(DE3) cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 982.13, ALogP 3.48, HBA 12, HBD 7, PSA 287.02, QED 0.04
Compound (SMILES): CN1CCc2c(nnn2CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CC[C@@H](C4CC4)C3)c2)C1
InChIKey: DBLNLPCEKQBLAI-OAHLLOKOSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 479.01, ALogP 1.98, HBA 7, HBD 1, PSA 100.43, QED 0.68
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)OCCc2ccccc2)c1
InChIKey: KXRLYTUEAMHMJD-ZHACJKMWSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 364.44, ALogP 4.69, HBA 3, HBD 1, PSA 63.6, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: YCTAAYZQKGVLNB-YDVMADSGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 2457.91
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: FRRVTYANBMUOQB-GOSISDBHSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 478.95, ALogP 2.55, HBA 7, HBD 2, PSA 114.7, QED 0.5
Compound (SMILES): Cc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)cc1
InChIKey: FWEPTGIQTOSNDF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D2L receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 24994 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.62, ALogP 5.06, HBA 4, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): O=C(c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)cc1)c1ccccn1
InChIKey: HYHYWUYQRFEFBF-RUZDIDTESA-N
Target: Toxin A (SINGLE PROTEIN), Clostridioides difficile
UniProt: P16154
Assay: Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdA addition by luminescence based assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 496.95, ALogP 4.57, HBA 5, HBD 1, PSA 92.26, QED 0.39
Compound (SMILES): COc1cccc(N(C)Cc2cc(=O)c(O)co2)c1
InChIKey: YZGGIWVOQRTEKB-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 261.28, ALogP 1.99, HBA 5, HBD 1, PSA 62.91, QED 0.91
Compound (SMILES): Cn1c(-c2csc(C3CCN(CC4=NC5N=CC=CC5N4)CC3)n2)nc2ccccc21
InChIKey: NSXFCOAQTRXPAW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: GPCRScan assay: inhibition of Sigma 1
Measurement: Ki = 1286.44 nM (pChEMBL 5.889999866485596)
Descriptors: MW 431.57, ALogP 3.21, HBA 8, HBD 1, PSA 70.7, QED 0.69
Compound (SMILES): N#CN1CC(C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)CC(F)(F)C1
InChIKey: LAYXQNCDCMUZOO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.4, ALogP 3.06, HBA 6, HBD 2, PSA 97.7, QED 0.67
Compound (SMILES): CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](c3ccc(N4CCOCC4)cc3)C[C@@]21C
InChIKey: PMXAVBSTGDVUEY-KMSLUKAPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in human LNCAP cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 515.74, ALogP 6.14, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cc(OC)ccc2OC)o1
InChIKey: TVODKQJCFZGTRM-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.52, ALogP 2.81, HBA 7, HBD 3, PSA 130.34, QED 0.13
Compound (SMILES): O=C(Nc1cccc2c1C(=O)NS2(=O)=O)c1cccc(Br)c1
InChIKey: PNOMDVOEIIHCFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 381.21, ALogP 2.13, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): O=C(O)C1CN(CC(O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
InChIKey: HRMZOHUUKHMBOJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 500.43, ALogP 4.13, HBA 8, HBD 2, PSA 125.72, QED 0.39
Compound (SMILES): CN(CCCCCC(=O)Nc1ccc(O)c2ncccc12)c1ccccc1
InChIKey: JEYXBORZUZCJMU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every min for 20 mins by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 4.58, HBA 4, HBD 2, PSA 65.46, QED 0.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VBTADKPQDAPMTO-ZMVGRULKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 Lys311His mutant expressed in Escherichia coli BL21(DE3) cells incubated for 2 hrs by DELFIA
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 591.66, ALogP 0.12, HBA 8, HBD 4, PSA 177, QED 0.24
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2ncsc2c(=O)[nH]1
InChIKey: FKWJYBBUFMPOSO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 412.4, ALogP 2.29, HBA 7, HBD 1, PSA 96.77, QED 0.7
Compound (SMILES): Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2nc(C(F)(F)F)ccc12
InChIKey: XRIQUIJXTJTTFY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 449.5, ALogP 3.28, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): OC[C@H]1O[C@@H]2SC(N3CCC3)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIKey: ZUYWTFHLHROQIM-JGKVKWKGSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 260.31, ALogP -1.4, HBA 7, HBD 3, PSA 85.52, QED 0.54
Compound (SMILES): CCCCCCC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1
InChIKey: YOOQNABHIRSAHK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Activation of human Kv7.2 expressed in CHO cells assessed as increase in channel current amplitude by whole cell patch clamp electrophysiology assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.46, ALogP 6.62, HBA 2, HBD 1, PSA 34.03, QED 0.42
Compound (SMILES): CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)cc2C1=O
InChIKey: QOYLGFGHCWLBMP-OAQYLSRUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human whole blood assessed as inhibition of R848-induced IL-6 production preincubated for 90 mins followed by R848 stimulation and measured after 3.5 hrs by MSD assay
Measurement: IC50 = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 545.57, ALogP 2.43, HBA 8, HBD 2, PSA 106.31, QED 0.45
Compound (SMILES): CC(=O)N1CC(CNC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIKey: DMMCFWBEIOSTFO-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.58, ALogP 4.14, HBA 7, HBD 2, PSA 105.04, QED 0.36
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)CCOC3)cnc1OC
InChIKey: PWOYOIVVVCAQON-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 563.72, ALogP 3.08, HBA 9, HBD 2, PSA 119.45, QED 0.4
Compound (SMILES): C#CCNC1CCc2cc(OCCCN3CCCCC3)ccc21
InChIKey: RXNWZWWEYCPZCV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated for 60 mins followed by substrate addition by discontinuous fluorimetric analysis
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 312.46, ALogP 3.15, HBA 3, HBD 1, PSA 24.5, QED 0.62