lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
InChIKey: PNVXHDLBNPBUMS-AUBMZTFGSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of human PR3 using ABZ-VADnVADYQ-EDDnp as substrate by FRET assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 763.57, ALogP 4.51, HBA 9, HBD 5, PSA 200.67, QED 0.14
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3cccnc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XQVXBNOCBHVNJS-DTHCQXTISA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 2143.62
Compound (SMILES): Cc1[nH]n(-c2nc(O)c(Cc3ccccc3)c(=O)[nH]2)c(=O)c1CCO
InChIKey: GOZZJSJVPJYRHE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 342.36, ALogP 0.39, HBA 6, HBD 4, PSA 124, QED 0.53
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIKey: ZCDYJABGKTXFJO-SFHVURJKSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 452.88, ALogP 2.57, HBA 6, HBD 2, PSA 112.7, QED 0.57
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCc2ccccc2)cc1
InChIKey: NEDNEEPZMHBIAC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 535.48, ALogP 6.86, HBA 5, HBD 1, PSA 59.39, QED 0.28
Compound (SMILES): O=[N+]([O-])c1cccc(C(OCCCc2c[nH]cn2)c2ccccc2)c1
InChIKey: CRTYYKOCTYXVIC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at H4 receptor in human SH-SY5Y cells assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 337.38, ALogP 4.06, HBA 4, HBD 1, PSA 81.05, QED 0.38
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: VBGDGRKHAQMQPH-VMPREFPWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 728.85, ALogP 2.92, HBA 9, HBD 5, PSA 192.98, QED 0.17
Compound (SMILES): CCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
InChIKey: HABFUPBJMSIHGS-YVWKXTFCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 348.53, ALogP 4.88, HBA 3, HBD 3, PSA 60.69, QED 0.63
Compound (SMILES): CCCCN1CCCN(CCCC)[C@H](Cc2ccccc2)C1
InChIKey: JTYMBOGQCJHWSF-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 302.51, ALogP 4.21, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2[N+](=O)[O-])CC1)c1ccc(Cl)cc1Cl
InChIKey: LOGUQXGSUQJNAE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.29, ALogP 4.3, HBA 4, HBD 1, PSA 75.48, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCC1(O)CC(=O)c2c(O)cc(O)cc2O1
InChIKey: BXVKGAYNRHTEHG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (1 to 321 residues) (unknown origin) using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.56, ALogP 6.23, HBA 5, HBD 3, PSA 86.99, QED 0.32
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)[C@@H](O)C(C)(C)C)c2C(N)=O)C(C)(C)O1
InChIKey: KNTAYNIZCOGUCX-LLVKDONJSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 368.5, ALogP 2.78, HBA 5, HBD 3, PSA 101.65, QED 0.76
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(C)nn(Cc5cccc(OCCNC(=O)CCC6=[N+]7C(=Cc8c(C)cc(C)n8[B-]7(F)F)C=C6)c5)c4s3)C[C@H]2C)nc1
InChIKey: JLICLVNUUUMGDV-MUUNZHRXSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inverse agonist activity at GAL4-fused human ERRalpha expressed in HEK293 cells assessed as inhibition of transcriptional activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 806.75
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCCCCC(=O)Nc2ccc(F)cc2N)cc1
InChIKey: CTRDRSAJXJQHFW-NDEPHWFRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 559.64, ALogP 4.55, HBA 5, HBD 5, PSA 138.34, QED 0.12
Compound (SMILES): C[C@H]1CN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CCN1C
InChIKey: KHEMWLCBEWRTAE-QFIPXVFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 625.75, ALogP 4.3, HBA 9, HBD 2, PSA 98.87, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)c(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccc(F)c(F)c3)nn2)[C@H]1O
InChIKey: HTECVDNTYQJQOS-MQFIMZJJSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-1 expressed in Escherichia coli XL1 blue by competitive fluorescence polarization assay
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 716.69, ALogP 0.8, HBA 16, HBD 6, PSA 201.26, QED 0.1
Compound (SMILES): O=C(Nc1ccccc1)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
InChIKey: KSHZKYYHKCIMEQ-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 450.54, ALogP 4.78, HBA 5, HBD 2, PSA 92.01, QED 0.52
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC3CN(c4nc5cc(Cl)ccc5o4)CC3(C)C2)c1
InChIKey: UBYPLEYZBXWWJH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 462.94, ALogP 3.97, HBA 7, HBD 0, PSA 80.29, QED 0.46
Compound (SMILES): CNc1nc(CCc2ccccc2NC(C)=O)nc2sc(C(=O)O)c(C)c12
InChIKey: VLUWJWFLQVKAQD-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.46, ALogP 3.48, HBA 6, HBD 3, PSA 104.21, QED 0.6
Compound (SMILES): N[C@H]1C[C@@]1(F)c1cccc([N+](=O)[O-])c1
InChIKey: CQCIZCKDQSUHLJ-DTWKUNHWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 196.18, ALogP 1.49, HBA 3, HBD 1, PSA 69.16, QED 0.58
Compound (SMILES): COc1nccc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1
InChIKey: OWPIIGLZPMUHEG-IBGZPJMESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 452.51, ALogP 2.02, HBA 8, HBD 1, PSA 105.09, QED 0.69
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccccc3OC)ncn2)c1
InChIKey: JDJLHAOOSZDXHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 385.45, ALogP 2.88, HBA 7, HBD 3, PSA 105.24, QED 0.57
Compound (SMILES): O=C(CCSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)NC1CCCCC1
InChIKey: OPNXDVLAXBJIMK-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.58, ALogP 4.8, HBA 5, HBD 2, PSA 79.78, QED 0.33
Compound (SMILES): CCCCCCC1OC(=O)c2cc(-n3nc(C(F)(F)F)cc3O)ccc21
InChIKey: ATJGIOLNOJVNKC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.36, ALogP 4.78, HBA 5, HBD 1, PSA 64.35, QED 0.59
Compound (SMILES): Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(S(C)(=O)=O)c2)ccn1
InChIKey: IAOYSFIEUUJVEC-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-Xa-tagged human AAK1 expressed in bacterial system using fluoresceinated peptide (5 -FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP incubated for 3 hrs
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 376.52, ALogP 3.6, HBA 5, HBD 1, PSA 82.28, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1ccccc1F)CCCC3
InChIKey: DDBUZYRDDGJLIK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 444.51, ALogP 5.18, HBA 5, HBD 1, PSA 74.44, QED 0.56
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(N3CCCC3)cc2)nc2ccc(Cl)cc2c1O
InChIKey: DASPFCNYUUGYII-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 409.92, ALogP 4.47, HBA 4, HBD 2, PSA 65.46, QED 0.65
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc4nc(-c5c(Cl)cccc5Cl)[nH]c4c3)o2)cc1
InChIKey: NWQFRYDNKKARGS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human His6-tagged DGAT1 expressed in Sf9 insect cell membranes assessed as inhibition of triglyceride formation using diolein/oleyl-CoA as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 437.29, ALogP 6.26, HBA 5, HBD 1, PSA 76.83, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccc4cc(OC)ccc4c3)o2)c1
InChIKey: XQSZOOXIJIGDLV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using substrate after 30 mins in presence of [gamma-33P]ATP by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.51, ALogP 5.05, HBA 7, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(C)c1=O
InChIKey: OZDHNHIIFSJWNR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 449.98, ALogP 4.58, HBA 5, HBD 3, PSA 100.43, QED 0.34
Compound (SMILES): COc1cccc(Sc2sc(C(C)=O)nc2[N+](=O)[O-])c1
InChIKey: DCPLTXOPUOQJFI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition and subsequent incubation in dark for 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.36, ALogP 3.41, HBA 7, HBD 0, PSA 82.33, QED 0.48
Compound (SMILES): Cc1nn(-c2ccc(C#N)cc2)c(Oc2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)c1[N+](=O)[O-]
InChIKey: KZHPBZCJJLNLJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by ELISA based spectrophotometric analysis
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 481.43, ALogP 5.2, HBA 9, HBD 1, PSA 165.8, QED 0.25
Compound (SMILES): Cc1ccc2nc(-c3cccc(Cl)n3)c(NCc3ccccc3)n2c1
InChIKey: RYZJMOBEJADILI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 348.84, ALogP 4.97, HBA 4, HBD 1, PSA 42.22, QED 0.53
Compound (SMILES): O=C(c1ccoc1)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIKey: LVZCCIOSHNXKHJ-FHRHOYQYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant KOR expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 444.58, ALogP 4.2, HBA 4, HBD 1, PSA 56.92, QED 0.77
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2cc(F)cnc2Oc2ccc(F)cc2)cc1
InChIKey: MKVAIHBXTDOGGX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 384.34, ALogP 3.78, HBA 4, HBD 2, PSA 88.52, QED 0.68
Compound (SMILES): O=P(O)(O)C(F)c1ccc(-c2cccc(Cc3cc(Cl)c(Cl)cc3Cl)c2F)cc1
InChIKey: NHHBNSYZBKTPSZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 477.66, ALogP 7.19, HBA 1, HBD 2, PSA 57.53, QED 0.3
Compound (SMILES): CCN(CC)c1ccc(N2C[C@H]3[C@@H](CS[C@]4(C(=O)Nc5cccc(Br)c54)[C@@H]3c3ccc(Br)cc3)CC2=O)cc1
InChIKey: AGCQWUOSBWAYEF-IFGISIKFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of PMDM6-F peptide binding to MDM2 binding domain (1 to 118 residues) (unknown origin) by fluorescence polarization binding assay
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 669.48, ALogP 7.41, HBA 4, HBD 1, PSA 52.65, QED 0.31
Compound (SMILES): C[C@@H](O)[C@H](NC1CCCCc2cc(C#Cc3ccccc3)ccc21)C(=O)NO
InChIKey: KQAANAZKFRTBEW-OBLXYAIXSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.47, ALogP 2.7, HBA 4, HBD 4, PSA 81.59, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]2NC[C@@H]3CCCN3C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: YJYYPDUGRGWQNA-RMGIFCONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys (Dabcyl)-Arg as substrate by fluorescence assay
Measurement: Ki = 5690 nM (pChEMBL 5.25)
Descriptors: MW 647.8, ALogP 2.24, HBA 7, HBD 4, PSA 148.15, QED 0.25
Compound (SMILES): CC(=O)CCCON1C(=O)[C@@H](NC(=O)OCCCCC2CCCCC2)[C@@H]1C
InChIKey: KZQUBFOHMUQJDH-WMZOPIPTSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 382.5, ALogP 3.36, HBA 5, HBD 1, PSA 84.94, QED 0.44
Compound (SMILES): CC(=O)OCC1CN(C(=S)SSC(=S)N2CCOC(COC(C)=O)C2)CCO1
InChIKey: AFAXRHCATGXLNR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 468.64, ALogP 1.47, HBA 10, HBD 0, PSA 77.54, QED 0.34
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nc(C)cs3)c(=O)oc2c1
InChIKey: WLISBEKZGNPZHY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]-androstenedione as substrate after 15 mins in presence of NADPH by liquid scintillation counter method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 314.41, ALogP 4.07, HBA 5, HBD 0, PSA 46.34, QED 0.68
Compound (SMILES): O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(CC2CCOC2)CC1
InChIKey: XFHZWPUFIJHALD-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 479.52, ALogP 5.38, HBA 3, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)C4CC4)c(F)cc3F)cc1CC2
InChIKey: VNFBXGOGQPZICH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 475.5, ALogP 4.75, HBA 4, HBD 3, PSA 87.3, QED 0.5
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccc(C#N)cc1OC)cc(C)c(=O)n2C
InChIKey: LQDXWIYREJVTTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 isoform long bromodomain 1 (44 to 168 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 413.46, ALogP 2.54, HBA 7, HBD 1, PSA 110.42, QED 0.69
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)O)cc2)C1=O
InChIKey: BKQLSORTDOFKMX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in baculovirus-infected insect cells using RHK(Ac)K(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 389.41, ALogP 2.88, HBA 4, HBD 1, PSA 82.85, QED 0.75
Compound (SMILES): N#C/C(=N\Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc(-c2ccccc2)on1
InChIKey: UUSUQPADAAXXCE-WGOQTCKBSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Antagonist activity at mouse EPAC2 assessed as inhibition of EPAC2-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 418.76, ALogP 5.19, HBA 6, HBD 1, PSA 91.28, QED 0.35
Compound (SMILES): CCc1ccc(-c2ccsc2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIKey: FGQLYRBZDPUVQO-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.54, ALogP 6.19, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): O=C(N/N=C/c1c(F)cccc1Cl)c1ccc2c(c1)OCCCO2
InChIKey: ZPGCSQOAVJGWBY-KEBDBYFISA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 348.76, ALogP 3.4, HBA 4, HBD 1, PSA 59.92, QED 0.68
Compound (SMILES): C[N+](C)(C)C1CCc2cccc(O)c2C1.[I-]
InChIKey: YPMZIFBFKLRCDI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 206.31, ALogP 1.96, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccc(F)cc2)C2=C(CCCC2=O)O3)cc1
InChIKey: ICQSDUXKMDVWQL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.44, ALogP 4.9, HBA 6, HBD 1, PSA 73.34, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)cc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: XCWDMSLMMNJXMA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.77, ALogP 6.92, HBA 7, HBD 2, PSA 94.6, QED 0.27
Compound (SMILES): O=C(Nc1ccccc1)c1c(NC(=O)C(F)(F)Cl)sc2c1CCCCC2
InChIKey: AOBBSHPEDOGMDT-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 398.86, ALogP 5.04, HBA 3, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](/C=C/CCCC(=O)N2CCNCC2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
InChIKey: ILTVKVNSYPYZIC-HNBMYHJOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Antagonist activity at human FKBP12 measured after 30 mins by fluorescein labelled SLF tracer based fluorescence polarization assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 944.22, ALogP 4.22, HBA 14, HBD 4, PSA 210.7, QED 0.1
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C1CCN1Cc1ccccc1)C2
InChIKey: JMTFCHDDALYMOO-GZTJUZNOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 3.64, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): CC1CCc2nc3ccccc3c(NCCCCCCCCCNc3c4c(nc5ccccc35)CCC(C)C4)c2C1
InChIKey: AMMVDIXJUMVRQL-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by spectrofluorometric analysis
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 548.82, ALogP 9.29, HBA 4, HBD 2, PSA 49.84, QED 0.17
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2nnn(CC(F)F)n2)CC1
InChIKey: YDJMKEIHCDSIFC-PPJWLVRDSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 525.6, ALogP 2.29, HBA 8, HBD 2, PSA 99.41, QED 0.44
Compound (SMILES): O=C(NCCc1nccs1)c1ccc2c(SSc3cccc4nc(C(=O)NCCc5nccs5)ccc34)cccc2n1
InChIKey: ZZWWQLNFHHEYRR-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 628.83, ALogP 6.44, HBA 10, HBD 2, PSA 109.76, QED 0.16
Compound (SMILES): C[C@H](CCCNCCCCNc1ccnc2cc(Cl)ccc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](N)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: LOKMHVPYVPDVDJ-GCPGWCEXSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A holotoxin-mediated SNAP-25 cleavage in mouse HBG3 cell-derived motor neurons preincubated for 30 mins followed by intoxication measured after 4 hrs by Western blot method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 625.34, ALogP 7.01, HBA 6, HBD 5, PSA 103.43, QED 0.17
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3ccc(F)cc3)c3c(N)ncnc32)C1
InChIKey: VNDXRZGCISXGHY-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.42, ALogP 2.79, HBA 6, HBD 1, PSA 89.93, QED 0.77
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C(/C)C[C@H](C)OC2=O
InChIKey: ADWGOFJGFCXFKQ-CZQKQGLVSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of TNFalpha-PLAP (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 1.99, HBA 7, HBD 3, PSA 113.29, QED 0.64
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1coc2ccccc12.Cl
InChIKey: OPZMSWADAAUFRW-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 345.36, ALogP 5.6, HBA 2, HBD 0, PSA 16.38, QED 0.6
Compound (SMILES): CCCCOP(=O)(OCCCC)Oc1ccc(C)c(C)c1
InChIKey: AGMVTHCUTWYVFA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.36, ALogP 5.42, HBA 4, HBD 0, PSA 44.76, QED 0.43
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCBr)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: RJMPNBLDKMGHPA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) assessed as decrease in hydrolysis of phosphodiester linkage between tyrosine residue and the 3' end of 5'-[32P]-DNA after 15 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 444.24, ALogP 3.31, HBA 7, HBD 0, PSA 104.33, QED 0.27
Compound (SMILES): COC(=O)Nc1ccc2c(c1)CNC(=O)c1cccc(c1)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1
InChIKey: WHGMZVSUGWEJDN-OGZUKIFOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using peptide substrate by spectrophotometry
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 658.51, ALogP 4.89, HBA 9, HBD 4, PSA 168.81, QED 0.19
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(C)c(NC(C)=O)c2)c(C(F)(F)F)c1
InChIKey: SAOCLSOUURWRNN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.37, ALogP 3.91, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OS(=O)(=O)c3ccccc3)ccc12
InChIKey: FHGVQOMPPFOANW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 350.78, ALogP 3.52, HBA 5, HBD 0, PSA 73.58, QED 0.53
Compound (SMILES): CN(C)Cc1ccc(-c2cc(C#N)c(NCc3ccno3)n3cnnc23)cc1
InChIKey: VQLOKJRYHQJPGW-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 373.42, ALogP 2.93, HBA 8, HBD 1, PSA 95.28, QED 0.56
Compound (SMILES): COc1cccc(Cn2ccc3nc(N)nc(NCc4cc(C)on4)c32)n1
InChIKey: JWVMWQAPXXHMJV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 365.4, ALogP 2.37, HBA 9, HBD 2, PSA 116.91, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC4CCCO4)cc3)ncc2Cl)c1
InChIKey: PLZSEYYMLAFQKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged full length human recombinant BTK expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.94, ALogP 5.3, HBA 7, HBD 3, PSA 97.4, QED 0.37
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C1=C(CN(CCc3ccc(OC)cc3)C1=O)N2
InChIKey: MWNUDTXWOMXGKW-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.55, ALogP 2.77, HBA 6, HBD 2, PSA 96.43, QED 0.58
Compound (SMILES): Cn1c2ccc(-c3ccc4ccccc4c3)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: BLJVXUFLTNOZEU-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 572.73, ALogP 7.24, HBA 6, HBD 1, PSA 68.92, QED 0.17
Compound (SMILES): COc1c(Br)cc2cc(-c3nnn[nH]3)c(=O)oc2c1Br
InChIKey: NAGQXCSFWPAMNH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402, ALogP 2.51, HBA 6, HBD 1, PSA 93.9, QED 0.66
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(F)cc(-c3cccc(C(=O)O)c3)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: HKTRJUZTDXUBCK-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 432.46, ALogP 4.25, HBA 5, HBD 3, PSA 125.02, QED 0.57
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4ccc5ccccc5c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IYLDAMOUTMJQCF-RQXXJAGISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 497.42
Compound (SMILES): Cc1ccc(O)c(NC(=O)CCCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)c1
InChIKey: QDXIOLNSFIPXBH-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 485.51, ALogP 4.43, HBA 7, HBD 2, PSA 109.25, QED 0.38
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1OC2
InChIKey: KMHDTKSZCYYVDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 137.8 nM (pChEMBL 6.860000133514404)
Descriptors: MW 505.5, ALogP 5.24, HBA 6, HBD 3, PSA 110.52, QED 0.34
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccccc2)c(-c2cn(C)c(=O)cc2OC)c1
InChIKey: LRPHKVDMJJPJKR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 414.48, ALogP 3.61, HBA 6, HBD 1, PSA 86.63, QED 0.64
Compound (SMILES): COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCC3)c(F)c1.Cl
InChIKey: ZGMNGBIILRCHBE-WGCWOXMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 341.43, ALogP 4.3, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4c(N5CCNCC5)nccc4o3)NC(=O)NC1=O)C2
InChIKey: MMRIPNHYQNDQER-DEOSSOPVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 476.49, ALogP 0.94, HBA 8, HBD 3, PSA 129.04, QED 0.46
Compound (SMILES): O=C(N[C@H](c1ccccc1)C(F)(F)F)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(Br)cc12
InChIKey: RXRCDVXUUPQAIB-MGBGTMOVSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 733.6, ALogP 9.17, HBA 4, HBD 1, PSA 48.47, QED 0.19
Compound (SMILES): Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-c5ncccn5)cc4Cl)C3)ncc(Cl)c12
InChIKey: KEBDKOMVVMMYGA-GFCCVEGCSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using SPECTROFLUOR F9a as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 470.32, ALogP 3.58, HBA 8, HBD 2, PSA 123.06, QED 0.46
Compound (SMILES): CNC(=O)c1cnc2c(SSc3cccc4cc(C(=O)NC)cnc34)cccc2c1
InChIKey: QNMAPJPZQPPOIL-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.55, ALogP 4.3, HBA 6, HBD 2, PSA 83.98, QED 0.46
Compound (SMILES): CCCCCCCCc1ccccc1CC[C@@H]1OC[C@@H](N)[C@@H]1O
InChIKey: MVCZALXHOGRMSR-AABGKKOBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.49, ALogP 3.61, HBA 3, HBD 2, PSA 55.48, QED 0.65
Compound (SMILES): Cn1c(S)nnc1Cn1c(C2CC2)nc2cc(Cl)c(Cl)cc21
InChIKey: GICGDMNAWVFKFI-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate pretreated for 15 mins followed by substrate addition by phenol red based spectrophotometric method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 354.27, ALogP 3.69, HBA 6, HBD 1, PSA 48.53, QED 0.73
Compound (SMILES): CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: IHNPCMQXILBRLO-UZYORVLWSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 724.86, ALogP 1.39, HBA 7, HBD 6, PSA 201.26, QED 0.11
Compound (SMILES): O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)NCCOc1ccc2ccc(=O)oc2c1
InChIKey: MAYQUXWUTAAHEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 483.35, ALogP 5.58, HBA 5, HBD 2, PSA 80.57, QED 0.25
Compound (SMILES): Clc1cc(-c2ccnc(N3CCNCC3)c2)cc(Cl)c1OCc1cscn1
InChIKey: HLBDTAYRGBYXJP-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 421.35, ALogP 4.5, HBA 6, HBD 1, PSA 50.28, QED 0.66
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3F)nc12
InChIKey: RXFRSYPGSGVXIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.51, ALogP 4.22, HBA 7, HBD 1, PSA 72.92, QED 0.59
Compound (SMILES): O=c1ccc(-c2cc(C[C@]3(O)CC[C@H](Cc4ccc(Cl)cc4)CC3)no2)c[nH]1
InChIKey: BSUQWSWGPSJBIV-CIEDQVTBSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 398.89, ALogP 4.39, HBA 4, HBD 2, PSA 79.12, QED 0.67
Compound (SMILES): c1ccc(CN2CCN(CCCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: UGAQHSLUTOWRKV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 466.63, ALogP 4.45, HBA 6, HBD 0, PSA 50.08, QED 0.32
Compound (SMILES): CC(C)C[C@H](N[C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(=O)N(C)C
InChIKey: KOBNNQXCSZBAFN-QONNDPFASA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (75 to 526 residues) (unknown origin) expressed in Sf9 insect cells after 120 mins
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 540.71, ALogP 6.05, HBA 7, HBD 2, PSA 98.3, QED 0.27
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCC(F)CC2)cc1
InChIKey: FOCMVPDGQWWNHI-NDEPHWFRSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 491.51, ALogP 4.72, HBA 3, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): CNC(=O)Cn1ncc2nccc(Nc3cc(-c4cc(C)ccc4F)ncc3C)c21
InChIKey: QCWDLALWOCJZPV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.45, ALogP 3.74, HBA 6, HBD 2, PSA 84.73, QED 0.53
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccc(Br)cc3)c3cc(Cl)ccc23)CC1
InChIKey: BASFJJHDUMLMRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 482.83, ALogP 4.04, HBA 5, HBD 0, PSA 45.55, QED 0.56
Compound (SMILES): N#Cc1ccc(COc2ccc(Br)cc2C(=O)Nc2cccnc2)cc1
InChIKey: OIASAWFKTZPDOG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 408.26, ALogP 4.55, HBA 4, HBD 1, PSA 75.01, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)C(C)C5)cc4OC)nc32)cc(C(F)(F)F)c1
InChIKey: WBZIWTUGAIIYTH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged wild type human EGFR using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 607.64, ALogP 5.12, HBA 9, HBD 2, PSA 104.62, QED 0.28
Compound (SMILES): c1ccc(Nc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: SZGSAXBENGQYRY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 369.47, ALogP 4.77, HBA 5, HBD 2, PSA 54.77, QED 0.54