lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2cccc(Br)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIKey: VFISXTZNNUCHQR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 429.32, ALogP 2.9, HBA 4, HBD 2, PSA 78.09, QED 0.73
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4cccc(F)c4)c3)sc2n1
InChIKey: DIYYWFSFXPIQAD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.62, ALogP 4.38, HBA 6, HBD 3, PSA 83.28, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(-c1nc3n(c1C)CCCN3)cn2S(=O)(=O)c1ccccc1.Cl
InChIKey: QNZOGQYDYZGUHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.51, ALogP 3.87, HBA 7, HBD 1, PSA 78.15, QED 0.54
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCCS(=O)(=O)CP(=O)([O-])[O-].[Na+].[Na+]
InChIKey: CFBGPMYUQLYUFP-UHFFFAOYSA-L
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by Hanes-plot based method
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 336.27, ALogP -0.94, HBA 7, HBD 3, PSA 155.24, QED 0.57
Compound (SMILES): CC(C)=C(c1ccccc1)c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)s1
InChIKey: KNDPNDAWTWQKIL-HNNXBMFYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 414.53, ALogP 3.04, HBA 4, HBD 5, PSA 128.3, QED 0.24
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccccc2)nc(-c2ncccn2)nc1OCCO
InChIKey: JRXMWZYIZDFZJX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of radioligand from ETA receptor (unknown origin) expressed in fall armyworm sf9 cell membranes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 495.52, ALogP 2.91, HBA 10, HBD 2, PSA 145.65, QED 0.34
Compound (SMILES): CCCN1CC(Oc2ccc(C3=C(c4ccc(O)cc4)CCc4ccc(O)cc43)cc2)C1
InChIKey: YQHQKDSKALYBKE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 427.54, ALogP 5.48, HBA 4, HBD 2, PSA 52.93, QED 0.55
Compound (SMILES): CCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc(F)cc3)nc12
InChIKey: RIZIQDWMRUCOSD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 329.33, ALogP 2.17, HBA 6, HBD 0, PSA 65.6, QED 0.69
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(I)cc2)CC1)NN(Cc1ccccc1)c1ccccc1
InChIKey: MUTWETFLNKEWCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 569.49, ALogP 4.72, HBA 4, HBD 2, PSA 50.85, QED 0.22
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(-c2cncnc2)cc1
InChIKey: MIXJWDKIAHXTCS-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 383.46, ALogP 4.04, HBA 5, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): CN1CCN(C(=O)c2cc3nc(NC4CC4)c(N4CCC(C(=O)c5cc(C#N)ccc5F)CC4)nc3cn2)CC1.O=C(O)C(F)(F)F
InChIKey: PONXLKBJUJRIPW-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 542.62, ALogP 3.1, HBA 9, HBD 1, PSA 118.35, QED 0.47
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N[C@H]3CCC(=O)N(C)C3)cc21
InChIKey: FNPZPWOHXQVOAE-QHCPKHFHSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.58, ALogP 3.69, HBA 5, HBD 2, PSA 87.46, QED 0.44
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(-c2ccco2)c1
InChIKey: UHRYWWFKPZVYSQ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.37, ALogP 2.71, HBA 4, HBD 2, PSA 88.41, QED 0.68
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncn(C)c2c1
InChIKey: NLDUBJHHCLYBLY-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 431.5, ALogP 5.22, HBA 5, HBD 1, PSA 67.98, QED 0.42
Compound (SMILES): COc1ccc(/C=N/c2c(C#N)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: FQXUBQQMTNPBIZ-SSDVNMTOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition for 30 secs and measured after 1 hr by microplate reader based enzyme immunoassay
Measurement: IC50 = 162.97 nM (pChEMBL 6.789999961853027)
Descriptors: MW 411.44, ALogP 2.16, HBA 8, HBD 1, PSA 132.59, QED 0.62
Compound (SMILES): O=C(CCNC1Cc2ccccc2C1)N1CCc2nc(SC3CCC3)n(-c3ccccc3)c(=O)c2C1
InChIKey: BSSKYKNXZJLJOO-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of recombinant human MGAT2 using 2-monooleoyl glycerol/[1-14C]-oleoyl CoA as substrate after 30 mins by liquid scintillation counting method
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 500.67, ALogP 3.91, HBA 6, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCS(=O)(=O)CC3)cc(C)c2n1
InChIKey: QTURMKCASWZJPO-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 492.57, ALogP 5.31, HBA 6, HBD 2, PSA 97.97, QED 0.48
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(F)(F)C(=O)NC)cc21
InChIKey: IDVGJIGREYXYMI-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 435.47, ALogP 4.18, HBA 4, HBD 2, PSA 67.15, QED 0.48
Compound (SMILES): COCCOc1cc(F)c2c(c1)N(C)C(=O)C21CCN(c2nc3c(c(=O)[nH]2)CCCN3C)CC1
InChIKey: KRJJSTRNPUSJST-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 471.53, ALogP 1.83, HBA 7, HBD 1, PSA 91, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2cc(OC)ccc2NC(=O)c2ccc(N3CCCCC3=O)cc2)cc1
InChIKey: CUBRGIIRDSTILU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2222 as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 473.53, ALogP 4.73, HBA 5, HBD 2, PSA 96.97, QED 0.52
Compound (SMILES): C#CCOc1ccccc1/C=N/Cc1ccc(S(N)(=O)=O)cc1
InChIKey: ZBGKIAPCBUNZJU-CPNJWEJPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 900.8 nM (pChEMBL 6.039999961853027)
Descriptors: MW 328.39, ALogP 1.97, HBA 4, HBD 1, PSA 81.75, QED 0.65
Compound (SMILES): Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
InChIKey: MSNMXJGUICGVME-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 385.86, ALogP 3.16, HBA 7, HBD 2, PSA 95.87, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2cccc(F)c2)s1
InChIKey: GVLUFCBAFYCDJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 346.81, ALogP 5.85, HBA 2, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): Cc1cccc(-c2nnc3ccc(N4CCN(CCN)CC4)nn23)c1
InChIKey: FQSYLEXRSATCSL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 103.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 337.43, ALogP 1.18, HBA 7, HBD 1, PSA 75.58, QED 0.77
Compound (SMILES): Cc1c(C(=O)N2CC(c3ccc(F)nc3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: LUXAWGNWYDANAH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.38, ALogP 1.29, HBA 7, HBD 1, PSA 101.18, QED 0.53
Compound (SMILES): Cc1[nH]c2c(N3CCC(F)(F)C3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2nccn2c1
InChIKey: JGNXZXGMRSLDFQ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.46, ALogP 4.16, HBA 6, HBD 1, PSA 70.7, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JCLBZKMDXAUGFG-BDTNDASRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 633.67, ALogP -1.2, HBA 7, HBD 10, PSA 274.48, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: PSMDCSALCNYMEN-VABKMULXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor (unknown origin)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 556.62, ALogP 0.26, HBA 8, HBD 6, PSA 197.15, QED 0.17
Compound (SMILES): O=C(O)c1cnc(-c2ccccc2)s1
InChIKey: LCALUFNLWHYTKX-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 205.24, ALogP 2.51, HBA 3, HBD 1, PSA 50.19, QED 0.82
Compound (SMILES): C=CC(=O)N1CCN2c3c(cnc4c(OC)c(-c5c(O)cccc5F)c(Cl)cc34)OC[C@H]2C1
InChIKey: YCURZSOLGPOBLT-CYBMUJFWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound biotinylated human C-terminal Avi/His6-tagged KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by preventing recognition between KRAS G12C mutant and Ras binding domain of N-terminal Avi/GST-tagged Raf-1 (51 to 149 residues) preincubated for 4 hrs followed by SOS1 and GTPgammaS addition by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 469.9, ALogP 4, HBA 6, HBD 1, PSA 75.13, QED 0.58
Compound (SMILES): O=C(Cc1ccc(Oc2nc3ccc(C(F)(F)F)cc3s2)cc1F)NCCc1ccc(F)cc1
InChIKey: DSWHAAJQAPJNRJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of full length human soluble epoxide hydrolase (1 to 555 residues) expressed in Escherichia coli BL21(DE3) using non-fluorescent PHOME as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.47, ALogP 6.29, HBA 4, HBD 1, PSA 51.22, QED 0.31
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)NCCN2CCOCC2)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccccc2Br)cc1
InChIKey: QTVLYWNOEMLZCU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 739.11, ALogP 5.84, HBA 6, HBD 3, PSA 116, QED 0.15
Compound (SMILES): COc1cnc(OCCOc2nc(-c3ccncc3)nc(NS(=O)(=O)NCc3ccccc3)c2-c2ccc(Cl)cc2)nc1
InChIKey: AQDCZLZCKZWUCZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 620.09, ALogP 4.56, HBA 10, HBD 2, PSA 150.34, QED 0.18
Compound (SMILES): Cc1cc(F)ccc1Cn1cc(-c2ccc(C)c(C(=O)NCCN3CCOCC3)c2)nn1
InChIKey: ZYVABJRQKYYACI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 6 mins followed by addition of S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 60960 nM (pChEMBL 4.210000038146973)
Descriptors: MW 437.52, ALogP 2.81, HBA 6, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): N#Cc1nnc(-c2ccccc2)o1
InChIKey: KYRNWWWBJSHFJL-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 171.16, ALogP 1.61, HBA 4, HBD 0, PSA 62.71, QED 0.65
Compound (SMILES): CCCC(O)CNC(=O)c1ccc2nc(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)n(C)c2c1
InChIKey: LBPOJVRXWRBBDU-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 479.53, ALogP 4.03, HBA 5, HBD 3, PSA 87.38, QED 0.36
Compound (SMILES): COc1cccc2cc(C(=O)NCc3cn(Cc4ccccc4Cl)nn3)c(=O)oc12
InChIKey: RUWYNMDMMZCOHP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 15420 nM (pChEMBL 4.809999942779541)
Descriptors: MW 424.84, ALogP 3.02, HBA 7, HBD 1, PSA 99.25, QED 0.48
Compound (SMILES): C=CC(=O)N(CC(=O)N1CCOCC1)c1nc(-c2ccccc2)cs1
InChIKey: KULFNYNZXKBPJY-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 357.44, ALogP 2.19, HBA 5, HBD 0, PSA 62.74, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=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](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: AGJMEKNGNKMPAE-VDSBVLJFSA-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1758.02
Compound (SMILES): Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NCCN3CCOCC3)n2)cc1
InChIKey: SSNJBXCIIZNPNS-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 468.6, ALogP 3.62, HBA 8, HBD 2, PSA 75.2, QED 0.55
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(C#N)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OBVZANDGCZVGPS-CJLVFECKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 512.9 nM (pChEMBL 6.289999961853027)
Descriptors: MW 385.41, ALogP 1.2, HBA 7, HBD 3, PSA 154.51, QED 0.39
Compound (SMILES): Oc1ccc(CNCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1O
InChIKey: KRJKXHMZSOYNPZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.57, ALogP 5.29, HBA 5, HBD 4, PSA 77.41, QED 0.27
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC)cc21
InChIKey: KVHUWVXPIAUBIB-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.47, ALogP 3.7, HBA 4, HBD 2, PSA 67.15, QED 0.55
Compound (SMILES): CC1=CC(=O)CC(n2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2C)=C1
InChIKey: RNFJZJHXHZDIRZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 364.49, ALogP 4.26, HBA 3, HBD 1, PSA 51.1, QED 0.87
Compound (SMILES): Cc1ccc(F)c(NC(=O)Cc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c1
InChIKey: JHJLQTWKTXZCLW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 415.47, ALogP 4.12, HBA 5, HBD 2, PSA 85.83, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: JARLYACUFYLANF-RMUUDNPMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 618.78, ALogP 4.45, HBA 6, HBD 3, PSA 165.66, QED 0.11
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCC(=O)C2CCCCCC2)c2ccc(C3CCCCC3)cc2)cc1
InChIKey: YENJHPHZTUCDLE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of human CaMKIIalpha using calmodulin and syntide-2 incubated for 15 mins by ELISA
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 511.73, ALogP 7.26, HBA 4, HBD 0, PSA 63.68, QED 0.32
Compound (SMILES): Cc1cccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccc(F)cc4F)s3)nc12
InChIKey: CLVXACNTSZFPSJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.49, ALogP 4.07, HBA 8, HBD 2, PSA 101.28, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: XFTMPDLPLCSAHY-XZOLBATGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 3717.28
Compound (SMILES): NCc1cc(Oc2cccc(C(=O)N3CC(n4cccn4)C3)c2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIKey: DTPZVWQZGHEDEG-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 417.39, ALogP 3.25, HBA 6, HBD 1, PSA 86.27, QED 0.69
Compound (SMILES): CC(O)(CSc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: XFYFRQRHPMHWLE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor fused with DNA-binding domain of GAL4 expressed in AR-UAS-bla GripTite 293 cells assessed as inhibition of R1881-induced receptor activation preincubated for 30 mins followed by R1881 addition measured after 16 to 24 hrs by betalactamase reporter gene assay
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 468.38, ALogP 5.11, HBA 5, HBD 2, PSA 92.47, QED 0.27
Compound (SMILES): C[C@@H](C(=O)N(C)C)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
InChIKey: RAKYDVBRKIRGQA-ULQDDVLXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/translation after 4 days by luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 446.61, ALogP 4.48, HBA 4, HBD 1, PSA 77.92, QED 0.68
Compound (SMILES): Fc1ccc2[nH]c(Cc3c[nH]c4c(F)cccc34)cc2c1
InChIKey: KEZWBVBCRCZTMY-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 in HepG2 cells incubated for 24 hrs followed by medium replenishment and measured after 24 hrs by ELISA
Measurement: IC50 = 201.7 nM (pChEMBL 6.699999809265137)
Descriptors: MW 282.29, ALogP 4.52, HBA 0, HBD 2, PSA 31.58, QED 0.54
Compound (SMILES): Nc1cccc2c(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cccc12
InChIKey: SSXIYTFKLZKXMU-JSQIBSBISA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 531.57, ALogP 1.01, HBA 11, HBD 6, PSA 208.65, QED 0.15
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-SJKOYZFVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): COc1ccc(N2CCN(C(=O)Oc3cccc(N4CCOCC4)c3)[C@H](C)C2)cc1
InChIKey: AVBXUDQEMJNQIA-GOSISDBHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 411.5, ALogP 3.24, HBA 6, HBD 0, PSA 54.48, QED 0.77
Compound (SMILES): Cc1cc(=O)oc2cc(OC/C=C/CCn3cnc4c(N5CCCC5)ncnc43)ccc12
InChIKey: WWAHUYNBIDKTEF-QHHAFSJGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase by Ellman's method
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 431.5, ALogP 3.87, HBA 8, HBD 0, PSA 86.28, QED 0.32
Compound (SMILES): N#CN1CC[C@H](N2CCN(c3ccc(-c4ccncc4)cc3)S2(=O)=O)C1
InChIKey: JOWLMIDVPVQKMQ-SFHVURJKSA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 369.45, ALogP 1.67, HBA 5, HBD 0, PSA 80.54, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc2cc(S(=O)(=O)N3CCC[C@H]3C(=O)Nc3nc4cc(O)c(O)cc4s3)ccc2c1
InChIKey: DMRWKHUJNJWTGH-IBGZPJMESA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 526.6, ALogP 3.61, HBA 8, HBD 4, PSA 148.93, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCCN4CCOCC4)c4ncnc(N)c34)cc2)no1
InChIKey: DFFNBUFTNUREFC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 518.62, ALogP 4.33, HBA 9, HBD 3, PSA 136.36, QED 0.33
Compound (SMILES): Cl.N=C(N)c1ccc(Oc2ccc3c(c2)B(O)OC3)cc1
InChIKey: LTRYUOLKEMUPJJ-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 268.08
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)(C)C(=O)O)cc3)n(C)c2c1
InChIKey: BXZVDWZYXVCLLP-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 476.98, ALogP 4.27, HBA 5, HBD 2, PSA 105.47, QED 0.55
Compound (SMILES): CN1C[C@@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(C)c3c2)CCC1=O
InChIKey: DCFSSBOPGHNCTR-SFHVURJKSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 504.54, ALogP 3.49, HBA 5, HBD 2, PSA 87.46, QED 0.44
Compound (SMILES): CN1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)CC1=O
InChIKey: GMGVSKDHJUPWHA-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Binding affinity to capsid protein in Hepatitis B virus infected in human HepG2.2.15 cells assessed as inhibition of HBV DNA replication incubated for 3 days followed by replacement of fresh medium containing compound and measured after 3 days by chemiluminescent assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 457.89, ALogP 2.72, HBA 4, HBD 1, PSA 86.79, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1ccccc1
InChIKey: UDLVQOHFYCLYLX-RHZNCDFESA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 2 to 6 mins
Measurement: IC50 = 47030 nM (pChEMBL 4.329999923706055)
Descriptors: MW 737.72, ALogP 1.81, HBA 18, HBD 0, PSA 215.56, QED 0.2
Compound (SMILES): Cc1cc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)nn1C
InChIKey: HGCREKLLZNLRQT-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 451.48, ALogP 4.18, HBA 6, HBD 1, PSA 83.18, QED 0.63
Compound (SMILES): COc1ccc(CNc2nn(C3CCCC3)c3ccc(Cl)cc23)cc1
InChIKey: INHXGYUTVWUXPI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 355.87, ALogP 5.43, HBA 4, HBD 1, PSA 39.08, QED 0.66
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(N3CCCC3)cc2F)C1
InChIKey: WALBHSXBGAUZKG-GFCCVEGCSA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 302.35, ALogP 1.71, HBA 4, HBD 1, PSA 59.37, QED 0.86
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN3C[C@@H](C)OC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIKey: KKPFRRKOLHWVLL-HOYKHHGWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORc-LBD assessed as inhibition of SRC1 co-activator peptide recruitment by FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 475.59, ALogP 2.79, HBA 5, HBD 0, PSA 70.16, QED 0.68
Compound (SMILES): Cl.c1ccc(OCc2cc(N3CCCCC3)no2)cc1
InChIKey: LTDLBQUFZDBLJT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 3.24, HBA 4, HBD 0, PSA 38.5, QED 0.84
Compound (SMILES): Nc1nc2[nH]c(C3CC3)c(Cc3ccc(Br)cc3)c(=O)n2n1
InChIKey: IRUPMGAJMKZLLI-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 = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 360.21, ALogP 2.23, HBA 5, HBD 2, PSA 89.07, QED 0.75
Compound (SMILES): CC(C)C1C(=O)Nc2ccc(OCc3cccc(F)c3)cc21
InChIKey: OXOUMXNWZGBJEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 299.35, ALogP 4.1, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): Fc1ccc(C(CCCNCC2CCc3[nH]c4ccc(F)cc4c3C2)c2ccc(F)cc2)cc1
InChIKey: OCZIMUMAPGQEBH-UHFFFAOYSA-N
Target: Vacuolar protein sorting-associated protein 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O75351
Assay: Inhibition of VPS4B (unknown origin) by malachite green assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 462.56, ALogP 6.89, HBA 1, HBD 2, PSA 27.82, QED 0.27
Compound (SMILES): N[C@@]1(C(=O)O)CN(C[C@@H]2COCCN2)C[C@@H]1CCCB(O)O
InChIKey: KBOTZNVDRDMHLL-LOWVWBTDSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in urea production using L-arginine as substrate in presence of MnSO4 incubated for 60 mins by o-phthaldialdehyde/N-(1-naphthyl)ethylene-diamine dihydrochloride reagent based colorimetric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 315.18
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2nc[nH]n2)c1OC
InChIKey: NIZZKZVVPISYHV-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.46, ALogP 3.56, HBA 8, HBD 4, PSA 129.74, QED 0.34
Compound (SMILES): Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)on1
InChIKey: QSVQOBYHXIDZGB-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 436.52, ALogP 4.91, HBA 8, HBD 2, PSA 88.76, QED 0.46
Compound (SMILES): COc1ccccc1-c1c(=O)n(CCCCN2CCCC(c3c[nH]c4ccc(F)cc34)C2)c(=O)n2ccccc12
InChIKey: FFOBWXISTOYICU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 540.64, ALogP 5.42, HBA 6, HBD 1, PSA 71.74, QED 0.27
Compound (SMILES): COc1cc(-c2cccc(C(=O)NCNC(=O)[C@H](CCc3ccccc3)CN(O)C=O)c2)c(OC)nn1
InChIKey: FGTSJTLHCOBZRT-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 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 507.55, ALogP 2.06, HBA 8, HBD 3, PSA 142.98, QED 0.14
Compound (SMILES): CCNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: AKUQDUXDWLOYRQ-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of polyHis tagged full length recombinant PI3Kalpha (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 456.49, ALogP 3.6, HBA 8, HBD 3, PSA 142.5, QED 0.4
Compound (SMILES): O=C(Nc1nc2cc(-c3ccco3)ccn2n1)c1cccc(Cl)c1
InChIKey: MPHDGLNFIFWOKC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 94500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 338.75, ALogP 3.9, HBA 5, HBD 1, PSA 72.43, QED 0.61
Compound (SMILES): NCc1cc(Oc2cccc3c2ccn3CCO)ncn1
InChIKey: PKMUAPCOHGOSIR-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 284.32, ALogP 1.67, HBA 6, HBD 2, PSA 86.19, QED 0.74
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C5CCC5)CC4)cc3)sc2n1
InChIKey: NNHDNSRIDJKLKQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.62, ALogP 3.83, HBA 6, HBD 2, PSA 74.49, QED 0.6
Compound (SMILES): O=c1[nH]c(SCc2cccc(Br)c2)nc2c1CCC2
InChIKey: BNGSICIRNOEPGS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by TR-FRET assay
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 337.24, ALogP 3.31, HBA 3, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): C#CCN1CCCC(CCc2ccc(F)cc2)C1
InChIKey: KREVZPFDTHGGKA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 7411.6 nM (pChEMBL 5.130000114440918)
Descriptors: MW 245.34, ALogP 3.1, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1c(C(=O)N2CCc3nc(-c4ccc(C(F)(F)F)cc4)sc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: DOIXIMKKROCKDO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 525.52, ALogP 3.86, HBA 8, HBD 1, PSA 101.18, QED 0.39
Compound (SMILES): Nc1nc2c(s1)CCN(CCCCN1CCN(c3cccc(Cl)c3Cl)CC1)CC2
InChIKey: BYKIDBIDJRZMKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in CHO-K1 cell membrane incubated for 2 hrs by MicroBeta Trilux scintillation counting method
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 454.47, ALogP 4.04, HBA 6, HBD 1, PSA 48.63, QED 0.67
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)c1
InChIKey: ZKPORIQWWQUQHA-ROXWKXMQSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of recombinant human GPR40 expressed in HEK293 cells assessed as increase in [3H]-myo-inositol phosphate accumulation measured after 60 mins in presence of 100% human serum by microbeta counting method
Measurement: EC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 460.55, ALogP 6.78, HBA 3, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2c(F)cccc2F)O1
InChIKey: QXEDAJIHJMNCKU-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5A transfected in HEK293 cells assessed as potentiation of L-glutamate-induced calcium release incubated for 10 mins by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 376.36, ALogP 4.28, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): O=C(Nc1cccnc1)c1ccccc1OCc1ccccc1F
InChIKey: LTDFPGWFGYFUMP-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TLC or HPLC method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 322.34, ALogP 4.05, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): NCCOCCOCC(=O)NCc1cccc(C(=O)N2CCC(CCCCNC(=O)/C=C/c3cccnc3)CC2)c1
InChIKey: JQEZHAZITVNUJA-MDZDMXLPSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of fluorescent labelled OG488 from human full length FLAG-tagged NAMPT (1 to 491 residues) expressed in HEK293-6E cells in absence of PRPP by TR-FRET assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 565.72, ALogP 2.54, HBA 7, HBD 3, PSA 135.88, QED 0.2
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(CCN)CC4)cc3n2)cc1Cl.Cl.Cl.Cl
InChIKey: ZVDHZGBYAVISLD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 415.93, ALogP 2.75, HBA 7, HBD 1, PSA 68.26, QED 0.67