lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HFPSPIHTMDGMAD-JFVUTKDHSA-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 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 1849
Compound (SMILES): CC(C)NC(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: QGOZSBZTMVPIIJ-XSWBTSGESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]CE/HDL transfer incubated for 4 hrs by scintillation proximity assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 642.51, ALogP 6.81, HBA 3, HBD 3, PSA 61.36, QED 0.23
Compound (SMILES): COc1cc(OCc2ccc(C(F)(F)F)cc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YFVRQNHFSHUUAP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed as inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 475.45, ALogP 5.82, HBA 8, HBD 0, PSA 71.02, QED 0.31
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccccc1C(=O)O)c(=O)n2C
InChIKey: LECYHDYRKLUMSL-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.5, ALogP 0.59, HBA 9, HBD 2, PSA 128.38, QED 0.54
Compound (SMILES): Cn1cc(Nc2nc(N[C@H]3CC[C@H](N4CCOCC4)CC3)c3cc(C#N)ccc3n2)cn1
InChIKey: DSWXOCUROUTAFL-UAPYVXQJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by cell based assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 432.53, ALogP 3.03, HBA 9, HBD 2, PSA 103.92, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=CC#Cc3cccc(C)n3)CC2)cc1
InChIKey: MSTJOBPAXRNQDB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 366.49, ALogP 3.46, HBA 3, HBD 0, PSA 50.27, QED 0.77
Compound (SMILES): COCCN1C[C@H](C(c2ccccc2)c2ccccc2)n2cc(Cl)c(=O)c(O)c2C1=O
InChIKey: BIAFTGGPRXGZMK-LJQANCHMSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 438.91, ALogP 3.68, HBA 5, HBD 1, PSA 71.77, QED 0.64
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: JKCSCHXVWPSGBG-OPKPGBGESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant STAT3 (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 1158.17
Compound (SMILES): Cn1c(C(=O)NC2(c3ccc(CC(=O)O)c(F)c3)COC2)cc2c(Cl)c(Cl)ccc21
InChIKey: QGOMLLSXYOTEPC-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) using 11 nM of PHGDH and 3-PG as substrate incubated for 20 mins in presence of NAD+, PSAT1, PSPH by diaphorase and resazurin dye based fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 451.28, ALogP 3.91, HBA 4, HBD 2, PSA 80.56, QED 0.62
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(CN3CCCC3)sc21
InChIKey: ABAQWAPMAZBEMR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.57, ALogP 3.02, HBA 7, HBD 0, PSA 56.47, QED 0.55
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N/O
InChIKey: OMALUWGOWZYSCJ-KETIWNPJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 2654 nM (pChEMBL 5.579999923706055)
Descriptors: MW 361.53, ALogP 5.18, HBA 4, HBD 1, PSA 58.89, QED 0.42
Compound (SMILES): CC(C(=O)Nc1c(C#N)cnn1-c1ccc(S(N)(=O)=O)cc1)N1CCOCC1
InChIKey: RGZLKFJQBVSTME-UHFFFAOYSA-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 = 161.06 nM (pChEMBL 6.789999961853027)
Descriptors: MW 404.45, ALogP 0.05, HBA 8, HBD 2, PSA 143.34, QED 0.72
Compound (SMILES): Fc1ccc(C(CN2CCN(c3ccccc3)CC2)NCc2ccccn2)cc1
InChIKey: HPPXWMFVGOYSMR-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.51, ALogP 3.87, HBA 4, HBD 1, PSA 31.4, QED 0.66
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2cnc(Br)s2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: VJSMYBWGSKJUEL-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 476.35, ALogP 3.87, HBA 6, HBD 2, PSA 93.97, QED 0.58
Compound (SMILES): COc1cccc2[nH]c(CCNCCc3nc(C(=O)NCc4ncccc4F)co3)nc12
InChIKey: DRBGOCRNJJFVMV-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 438.46, ALogP 2.4, HBA 7, HBD 3, PSA 117.96, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: YEURNHAZNDEUDY-RRHIWZJSSA-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 JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2717.16
Compound (SMILES): O=S(=O)(NCCNCCCc1ccc(-c2cnc3[nH]ccc3c2)cc1)c1ccccc1
InChIKey: JOJUJDXKWGOXON-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 434.57, ALogP 3.73, HBA 4, HBD 3, PSA 86.88, QED 0.33
Compound (SMILES): N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCC(=O)NC1CC1
InChIKey: IIDYPORARLHDCE-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant 6His-Q-FLAG tagged human 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 fluorescence intensity assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 404.47, ALogP 2.63, HBA 5, HBD 5, PSA 128.91, QED 0.28
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: FLAZJQRJUKGAHZ-MKYGSDTQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX2 using arachidonic acid as substrate preincubated for 15 mins followed by arachidonic acid addition measured after 2 mins by ELISA
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 798.74, ALogP -1.98, HBA 20, HBD 10, PSA 310.28, QED 0.06
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NC(C)(C)CO)cc(N3CCCCC3)c2)c1
InChIKey: LVPSHGRBVZDDGH-JHOUSYSJSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 630.83, ALogP 4.41, HBA 7, HBD 5, PSA 123.16, QED 0.18
Compound (SMILES): CN(O)C(=O)CS(=O)(=O)C(c1ccccc1)P(=O)(O)O
InChIKey: RLGGVWUVXOODIC-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 323.26, ALogP 0.13, HBA 5, HBD 3, PSA 132.21, QED 0.4
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NN2CCCC2)cc1.O=C(O)C(F)(F)F
InChIKey: BYSYBYOBMFBYFA-UEIGIMKUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus expression system 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.54, ALogP 3.95, HBA 3, HBD 3, PSA 60.16, QED 0.39
Compound (SMILES): O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])cc2)oc2cc(OS(=O)(=O)[O-])cc(OCc3ccc(COc4cc(OS(=O)(=O)[O-])cc5oc(-c6ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c6)c(OS(=O)(=O)[O-])c(=O)c45)cc3)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: HTFOMKPLSFGWGE-UHFFFAOYSA-G
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 1251.06
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1c1ccc(Cl)cc1
InChIKey: RMFBDGDNDXDJJH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.79, ALogP 4.14, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCC(c2ccccc2)CC1
InChIKey: DKAFNDOLNOUISL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled Flu-Bid peptide based fluorescence polarization assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 496.65, ALogP 5.26, HBA 4, HBD 2, PSA 86.71, QED 0.39
Compound (SMILES): CCOC(=O)NCC(=O)NCCc1ccccc1
InChIKey: AFTVPJFFZHXLED-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 250.3, ALogP 1.09, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): N#C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N[C@H](c1ccc(-c2ccccc2)cc1)C(F)(F)F
InChIKey: MOTFDRGRWHCPNZ-OIFRRMEBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 527.59, ALogP 6.41, HBA 3, HBD 2, PSA 64.92, QED 0.25
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1
InChIKey: VQSRKMNBWMHJKY-YTEVENLXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET Assay: Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20× in KH2PO4 buffer. Ten μL of each dilution is added to each well on row A to H of a corresponding low protein binding black plate containing the reaction mixture (25 μL of 50 mM KH2PO4, pH 4.6, 1 mM TRITON® X-100, 1 mg/mL Bovine Serum Albumin, and 15 μM of FRET substrate) (See Yang, et. al., J. Neurochemistry, 91(6) 1249-59 (2004)). The content is mixed well on a plate shaker for 10 minutes. Fifteen μL of two hundred pM human BACE1(1-460):Fc (See Vasser, et al., Science, 286, 735-741 (1999)) in the KH2PO4 buffer is added to the plate containing substrate and test compounds to initiate the reaction. The RFU of the mixture at time 0 is recorded at excitation wavelength 355 nm and emission wavelength 460 nm, after brief mixing on a plate shaker. The reaction plate is covered with aluminum foil and kept in a dark humidified oven at room temperature for 16 to 24 h. The RFU at the end of incubation is recorded with the same excitation and emission settings used at time 0. The difference of the RFU at time 0 and the end of incubation is representative of the activity of BACE1 under the compound treatment.
Measurement: IC50 = 0.615 nM (pChEMBL 9.210000038146973)
Descriptors: MW 498.52, ALogP 2.2, HBA 10, HBD 2, PSA 131.51, QED 0.54
Compound (SMILES): COc1ccc2nc3sc(C(C)=O)c(N)c3cc2c1
InChIKey: VXXSVGGJFQOCMO-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 272.33, ALogP 3.24, HBA 5, HBD 1, PSA 65.21, QED 0.73
Compound (SMILES): COc1n[nH]c2ncc(-c3nnc(-c4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5)c4F)o3)cc12
InChIKey: NJASJKWXPXABRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.89, ALogP 4.42, HBA 8, HBD 2, PSA 135.89, QED 0.34
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(I)c(F)c12
InChIKey: KBQLQDPQEMFGCB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 measured after 30 mins in presence of NADPH regeneration system by luminescent CYP3A4 P450-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.15, ALogP 3.8, HBA 2, HBD 1, PSA 33.61, QED 0.7
Compound (SMILES): CCCCCC1=C/C(=C\c2cccc3ccccc23)c2ccccc21
InChIKey: FPESBQVTVSBBSE-OQKWZONESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 324.47, ALogP 7.36, HBA 0, HBD 0, PSA 0, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2
InChIKey: HWAUMIDTNFTFFX-JRPNMGJBSA-N
Target: Kallikrein-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K2
Assay: Inhibition of KLK4 (unknown origin) expressed in sf9 cells using Ac-FVQR-pNA as substrate preincubated for 30 mins followed by substrate addition and measured for 7 mins by spectrophotometric method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 3501.03
Compound (SMILES): C[C@@H]1C(=O)N(C)c2ccc(-c3nc(C(=O)N4CCN(C)CC4)nn3-c3ccccc3)cc2N1C1CCCC1
InChIKey: YKCONZYYDHIFDM-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3) )-codon plus-RIL cells incubated for 4 hrs in dark condition by fluorescence anisotropy binding assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 513.65, ALogP 3.44, HBA 7, HBD 0, PSA 77.81, QED 0.53
Compound (SMILES): CC(=O)c1ccc(OCCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: TZUFFBQTTYRULM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintillation counting method
Measurement: Ki = 3697 nM (pChEMBL 5.429999828338623)
Descriptors: MW 353.47, ALogP 3.27, HBA 5, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: YNDMOZRUHWZUQF-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 microsomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 63900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 301.33, ALogP 2.05, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): COc1ncc(-c2cc(OCCCNc3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cc1F
InChIKey: UGRBZFIRSKXWCF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 479.47, ALogP 2.94, HBA 10, HBD 3, PSA 144.27, QED 0.19
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(F)cc(F)cc3Cl)c3ccccc32)cc1
InChIKey: DJJAVASKFMQFBF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 411.79, ALogP 5.49, HBA 3, HBD 1, PSA 59.3, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: POCDBXCRVUAWOQ-BALDRSJZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Negative allosteric modulation of SDS-activated human erythrocytes 20S proteasome chymotrypsin like activity using Suc-LLVY-AMC as substrate measured every 2 mins up to 60 mins by fluorescence assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 1667.99
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ncc(F)cc2F)C1=O
InChIKey: BUOHXORXSNZWMD-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 424.39, ALogP 0.66, HBA 6, HBD 2, PSA 139.53, QED 0.53
Compound (SMILES): Cc1ccc2c(=O)[nH]c3c(C)cc(O)c(-c4ccc([C@@H](C)CN)cc4)c3c2c1
InChIKey: RABYQTQIXKIMHR-HNNXBMFYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 6.44 nM (pChEMBL 8.1899995803833)
Descriptors: MW 372.47, ALogP 4.73, HBA 3, HBD 3, PSA 79.11, QED 0.45
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)c1ccc(O)nc1
InChIKey: KFLMJFQTRRKNRR-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: Inhibition of recombinant APOBEC3G C321A mutant (unknown origin) expressed in HEK293 cells assessed as reduction in cytosine deaminase activity using 5'-6-FAM and 3'-TAMRA quench molecule tagged cytosine-containing single-stranded DNA substrate incubated for 2 hrs by fluorescence-based assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 299.31, ALogP 1.95, HBA 7, HBD 2, PSA 100.89, QED 0.77
Compound (SMILES): Cn1cc(CN2C(=O)CC[C@@H]2C(=O)NC(Cc2ccccc2)C(=O)C(=O)NC2CN2)cn1
InChIKey: JAPYDSKNOOQSMY-LXPRWKDFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Cal1 (unknown origin)
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 438.49, ALogP -0.75, HBA 7, HBD 3, PSA 135.34, QED 0.35
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)N(C)C)C2.O=C(O)C(F)(F)F
InChIKey: LNQCFYXNLUPPGX-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 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 474.56, ALogP 3.66, HBA 6, HBD 1, PSA 73.83, QED 0.71
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@H]2CCCc3ccccc32)C(=O)[C@@]2(C)CO2)cc1
InChIKey: KEJWJZGSUUQLSD-QXSQOYFQSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 634.77, ALogP 1.91, HBA 8, HBD 3, PSA 138.6, QED 0.27
Compound (SMILES): CC1CCN(C(=O)c2nsc3cc(Nc4n[nH]c5cccnc45)ccc23)CC1
InChIKey: NBKFNJQYYWWKFT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.49, ALogP 4.18, HBA 6, HBD 2, PSA 86.8, QED 0.55
Compound (SMILES): Cl.Nc1nc(N)c(-c2ccccc2)c(CCCOc2cccc(OCC(=O)O)c2)n1
InChIKey: KHKUNYNOUCKVAH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in presence of NADPH by UV-vis spectrophotometry analysis
Measurement: Ki = 18.24 nM (pChEMBL 7.739999771118164)
Descriptors: MW 394.43, ALogP 2.78, HBA 7, HBD 3, PSA 133.58, QED 0.47
Compound (SMILES): C[C@]12CC[C@@H]3[C@](CC[C@@H]4[C@](C)(CO)C[C@@H](O)C[C@]43C)(C1)O[C@H]2CO
InChIKey: RHVZEDFWXHIGFQ-PUYZKXPRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 338.49, ALogP 2.49, HBA 4, HBD 3, PSA 69.92, QED 0.72
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)CCc2cc(-c3nnc(-c4ccccc4F)[nH]3)ccc21
InChIKey: JCTVZJHXFGVXNT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 458.56, ALogP 5.99, HBA 3, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): C#CCN(C)Cc1ccc(Cl)cc1Cl
InChIKey: UUKAIKMRUWNTOP-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 228.12, ALogP 3.06, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCN(C)C(=O)Oc1cc(C(C)N2CCCC2)cc2cccnc12
InChIKey: IHMJSRWSSKMQQM-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09660
Assay: Inhibition of rat brain cortex AChE using acetylthiocholine iodide as substrate incubated for 15 mins by spectrophotometry
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 327.43, ALogP 3.84, HBA 4, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4cnn(Cc5ccccc5)c4)cc13)C(=O)N2C
InChIKey: RAMMYPKELHBDSA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 205.2 nM (pChEMBL 6.690000057220459)
Descriptors: MW 524.6, ALogP 5.15, HBA 6, HBD 1, PSA 93.53, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NO)cc2)cc1
InChIKey: FMOQHLZNJFXULZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in baculovirus infected Sf9 cells using FAM-RHKK-Ac as substrate incubated for 3 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 312.37, ALogP 3.36, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)[C@H](N)CC[C@@H]3O)cc1
InChIKey: DYNMIECQBOGBES-QNRWOPMTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 595.76, ALogP 3.57, HBA 7, HBD 4, PSA 142.19, QED 0.25
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
InChIKey: KWVIBUPMTFWCEX-IBGZPJMESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 559.62, ALogP 5.09, HBA 7, HBD 1, PSA 91.56, QED 0.34
Compound (SMILES): CC1(C)C(N)=Nc2cc(OCCCCN3Cc4ccc(OCc5cn(CC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)c(OCC3CC3)cc21
InChIKey: FOBGCBSESHUBEI-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of trimethylated biotinylated histone H3 peptide from recombinant human His-tagged SPIN1 (26 to 262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins followed by peptide addition and measured after 1 hr by Alphascreen method
Measurement: IC50 = 3388 nM (pChEMBL 5.46999979019165)
Descriptors: MW 738.98, ALogP 5.83, HBA 11, HBD 1, PSA 123.57, QED 0.17
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)CC1
InChIKey: BVXIHEVIHDJTCP-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 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 405.51, ALogP 1.68, HBA 7, HBD 2, PSA 92.31, QED 0.69
Compound (SMILES): CC(C)(CS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIKey: XJJYQRYIFBUHRL-KRWDZBQOSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC as substrate measured for every 2 mins for 60 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 447.94, ALogP 2.69, HBA 5, HBD 2, PSA 130.12, QED 0.64
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C\C(C)C)cc1Nc1ncc(C#N)c(-c2cn(C)c3ccccc23)n1
InChIKey: SLCATURWTVTNDM-SEYXRHQNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 566.71, ALogP 5.41, HBA 9, HBD 2, PSA 111.34, QED 0.23
Compound (SMILES): O=C1C(=O)c2cccc([N+](=O)[O-])c2-c2c1cccc2[N+](=O)[O-]
InChIKey: MKNHPRWGHGSYFI-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.21, ALogP 2.55, HBA 6, HBD 0, PSA 120.42, QED 0.48
Compound (SMILES): COc1ccc2cc(C(=O)NC3CCN(c4nccs4)CC3)cnc2c1
InChIKey: YWXDWYPKMQNOPP-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 368.46, ALogP 3.1, HBA 6, HBD 1, PSA 67.35, QED 0.77
Compound (SMILES): C1=C(CCN2CCOCC2)c2ccccc2/C1=C/c1cccs1
InChIKey: OOAOASYMWYBRIF-BMRADRMJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 8528 nM (pChEMBL 5.070000171661377)
Descriptors: MW 323.46, ALogP 4.41, HBA 3, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(-c4ncco4)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: BHFTWRYIQZOYON-PMERELPUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 662.69, ALogP 5.2, HBA 9, HBD 1, PSA 102.53, QED 0.22
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2nc(-c3cc(N4CCOCC4)n(C)n3)c3c(N)ncnc32)cc1
InChIKey: ZWYWIKFELWHONH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 783.9 nM (pChEMBL 6.110000133514404)
Descriptors: MW 459.51, ALogP 1.82, HBA 10, HBD 2, PSA 129.01, QED 0.42
Compound (SMILES): CC(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)cc(O)cc5OC431)C2=O
InChIKey: XCRBRZWMQVMPIY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6x-His tagged human recombinant full length Hsp90alpha ATPase preincubated for 0.5 hrs followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.44, ALogP 3.46, HBA 6, HBD 2, PSA 93.06, QED 0.74
Compound (SMILES): Brc1ccccc1CN1CCOCC1
InChIKey: RFCVOGXWQWZLPA-UHFFFAOYSA-N
Target: Cytochrome P450 2A13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16696
Assay: Binding affinity to full length recombinant truncated non-catalytic N-terminal transmembrane helix containing C-terminal 4xHis tagged human CYP2A13dH expressed in Escherichia coli by HTS assay
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 256.14, ALogP 2.28, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): C[C@@H]1CN(C2CCc3c(NC(=O)c4cccc(C#N)c4)cccc32)CCN1C(=O)C1CCCC1
InChIKey: NPKUAZHOMWGDIF-ICCFGIFFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator europium-labeled biotinylated SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 399.9 nM (pChEMBL 6.400000095367432)
Descriptors: MW 456.59, ALogP 4.52, HBA 4, HBD 1, PSA 76.44, QED 0.73
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)Cc4ccccc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: RTRLDILTCFOVAH-URNDPJOWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 649.63, ALogP 6.22, HBA 4, HBD 1, PSA 91.75, QED 0.38
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3cccc(Br)c3)ccc12
InChIKey: GSMOQRRLFJNESJ-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.28, ALogP 4.77, HBA 4, HBD 1, PSA 76.74, QED 0.57
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)[C@H](CO)NC(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](Cc2ccccc2)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: OAYZXUAPKJPCLV-YQHIUKHBSA-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 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 2902.5
Compound (SMILES): c1ccc2cc(-c3noc([C@@H]4CCCN4)n3)ccc2c1
InChIKey: NGSQNCDLZORERV-AWEZNQCLSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter assay
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 265.32, ALogP 3.31, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc3ccc(OCCCCCC(=O)NCCS(=O)(=O)O)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: QJVCRIVHERIGND-VEIFNGETSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of DPP4 in C57BL/6 mouse serum pre-incubated for 5 mins followed by Gly-Pro-7-AMC substrate addition by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 734.84, ALogP 3.14, HBA 10, HBD 4, PSA 194.85, QED 0.1
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)c(C(=O)NC2CCCC2)n1
InChIKey: TUIBFKUZSBQECN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.55, ALogP 3.62, HBA 7, HBD 3, PSA 113.83, QED 0.47
Compound (SMILES): CCN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc(Br)ccc21
InChIKey: BSELOHYAXLXXSM-HKWRFOASSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5841.5 nM (pChEMBL 5.230000019073486)
Descriptors: MW 423.29, ALogP 2.28, HBA 5, HBD 2, PSA 104.86, QED 0.74
Compound (SMILES): C[C@@H]1C(=O)N/C(=C\c2ccccc2)c2nc3c(c(=O)n21)C=CC=CO3
InChIKey: CJYUEDLQBHFMDJ-QJMZJAKPSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of recombinant GAL4-fused human LXRalpha LBD (163 to 447 residues) expressed in human L02 cells measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.35, ALogP 2.35, HBA 5, HBD 1, PSA 73.22, QED 0.87
Compound (SMILES): Cc1cc(O)n2cc(-c3ccc(F)cc3)nc2n1
InChIKey: AIFOLHBSEJZWRH-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 243.24, ALogP 2.55, HBA 4, HBD 1, PSA 50.42, QED 0.71
Compound (SMILES): CC(C)N1C(=O)COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc21
InChIKey: MTCZJEUUIKJSRL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 475.93, ALogP 4.48, HBA 5, HBD 1, PSA 88.6, QED 0.55
Compound (SMILES): O=C(c1ccncc1)N1N=CCC1c1ccccc1
InChIKey: NCNSWABPPPVHPQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 251.29, ALogP 2.65, HBA 3, HBD 0, PSA 45.56, QED 0.82
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIKey: RMGQJCNBTIGHCZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 500.86, ALogP 6.31, HBA 4, HBD 2, PSA 92.43, QED 0.32
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(Cl)cc5)cc4)c12)CCC3
InChIKey: GIPUWLAVXNUVMY-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 417.9, ALogP 4.33, HBA 5, HBD 2, PSA 85.83, QED 0.52
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@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)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](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C
InChIKey: VMNPEGCZWJGNGN-PBUHTFAASA-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 JBT0131 by screening ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2464.77
Compound (SMILES): CCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: ASOSBTLEHILKFM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 448.58, ALogP 5.62, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): O=S1(=O)N(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)CCN1CC(F)F
InChIKey: PFQSCSKLSDSVKG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 528.31, ALogP 1.76, HBA 8, HBD 3, PSA 136.19, QED 0.2
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2Cl)C1
InChIKey: IGUIGEACDONWFB-JTZMYIMFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT-1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by scintillation counting analysis
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 404.87, ALogP 4.29, HBA 4, HBD 1, PSA 62.13, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: LNKYBMFEQAFYSR-RINPZEBESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 3749.54
Compound (SMILES): Cc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)N2CCNCC2)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1C(C)C
InChIKey: SLHOFWQXEWMLHS-GFRMSTONSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 667.84, ALogP 2.3, HBA 9, HBD 7, PSA 171.82, QED 0.2
Compound (SMILES): CC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1COc1ccc(I)cc1-2
InChIKey: CDHOHVGLWSAVQU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD (193 to 472 residues) using biotinylated SRC-1 peptide as substrate incubated for 1 hrs by HTRF assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 530.37, ALogP 3.36, HBA 5, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): COc1nc(N)ncc1COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIKey: BBTJTNPNULDIBD-PQMHYQBVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 467.3, ALogP 2.78, HBA 9, HBD 2, PSA 127.87, QED 0.64