lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)C(CC)CC
InChIKey: VJWAONCNSJCXNR-FXVJXKIMSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 730.81, ALogP 4.13, HBA 10, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): CC(C)(C)NC(=O)N1CCC(n2nc(C(=O)Nc3ccc(NC(=O)c4cnn5ccccc45)c(Cl)c3)c3ccccc32)CC1
InChIKey: OROLCINTIPDVAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Effect on ZAP70 phosphorylation in human Jurkat cells pre-incubated for 30 mins followed by anti-CD3/CD28 stimulation measured after 10 mins
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 613.12, ALogP 5.99, HBA 7, HBD 3, PSA 125.66, QED 0.22
Compound (SMILES): CCCc1ccc(/C=C2\C=C(CCN3CCOCC3)c3ccccc32)c2ccccc12
InChIKey: LNMJOKWZPNIBKY-LKUDQCMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1R expressed in CHO cells by Ca2+ flux assay
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 409.57, ALogP 6.45, HBA 2, HBD 0, PSA 12.47, QED 0.46
Compound (SMILES): CC1=CC(C)=[N+]2C1=Cc1ccc(CCC(=O)NCCCCCC(=O)NCCCC[C@H]3C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N4CCC[C@@H]4C(=O)N3C)n1[B-]2(F)F
InChIKey: YLVNILLAZOYHHS-YWGWMTAPSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human fibronectin binding to human integrin alpha5beta1 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1238.26
Compound (SMILES): C[C@@H](Nc1ncnc2sc(-c3ccccc3)c(-c3cccc(O)c3)c12)C(=O)O
InChIKey: ZOIJFJMJCQHMJE-GFCCVEGCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL (unknown origin) by fluorescence polarization assay
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 391.45, ALogP 4.62, HBA 6, HBD 3, PSA 95.34, QED 0.46
Compound (SMILES): Cc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCNCC3)cc2)cc1.Cl.Cl
InChIKey: QEMNXXNSEDHDDD-XRKMDJMPSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 412.58, ALogP 5.14, HBA 3, HBD 2, PSA 35.5, QED 0.53
Compound (SMILES): Fc1ccc(CNC2CCN(Cc3ccccc3)CC2)c(F)c1
InChIKey: RWRXVWVTDMVZPB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using as 7-Methoxycoumarin-4-acetyl-[Asn670, Leu671]-Amyloid beta/A4 precursor protein 770 fragment 667-676-(2,4-dinitrophenyl) Lys-Arg-Arg amide trifluoroacetate salt as substrate incubated for 2 hrs by FRET based florescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 316.39, ALogP 3.72, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: VFUISXABFRPMDF-UAONQIJTSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 3726.2
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(-n3nnc4ccccc43)cc2)cc1
InChIKey: VOJMGYSMLLUBLL-LPYMAVHISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 420.45, ALogP 1.83, HBA 7, HBD 2, PSA 132.33, QED 0.38
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@@H](C(=O)O)C(C)C)C[C@H](NCc2ccc(SC)cc2)[C@H]1NC(C)=O
InChIKey: LDOGNKMUNREZBU-ZYQDXHPFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/Anhui/1/2005(H5N1)) Neuraminidase N1 H274Y mutant in using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.71, ALogP 3.5, HBA 6, HBD 4, PSA 116.76, QED 0.29
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NCc1ccccc1
InChIKey: AKOMAFLDWSTODF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.41, ALogP 4.05, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCOc1ccc(CN2Cc3ccccc3C2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: GIKRIDLVYFMWAU-YCBFMBTMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 473.62, ALogP 4.11, HBA 5, HBD 3, PSA 87.82, QED 0.44
Compound (SMILES): O=C(Nc1ccncc1)c1cc(C(=O)c2c(F)cccc2F)c[nH]1
InChIKey: NWOBRTKSIRTTBB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of HA-tagged ERK5 (unknown origin) coexpressed with mutationally activated EGFP-MEK5D and Gal4-MEF2D in HEK293 cells assessed as reduction in MEF2 transcription by measuring luciferase signal after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.29, ALogP 3.17, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): CN(C(=O)Nc1cccc(Cc2ccccc2)c1)C1CCN(C#N)C1
InChIKey: XZUJMKMJNVZBHS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 334.42, ALogP 3.3, HBA 3, HBD 1, PSA 59.37, QED 0.87
Compound (SMILES): CCOc1ccc(C(=O)N2Cc3ccccc3C2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: ZQSSOTDKOVGWQO-SNYZSRNZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 487.6, ALogP 3.75, HBA 5, HBD 3, PSA 104.89, QED 0.45
Compound (SMILES): CCOc1ccc(C(=O)N2CCCC2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: SGRLDGORBUCNFJ-FTBISJDPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki > 716 nM (pChEMBL 6.144999980926514)
Descriptors: MW 439.56, ALogP 2.83, HBA 5, HBD 3, PSA 104.89, QED 0.59
Compound (SMILES): O=C1OCCN1CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: OMUXDNXUEANBHT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 31120 nM (pChEMBL 4.510000228881836)
Descriptors: MW 429.21, ALogP 2.08, HBA 8, HBD 3, PSA 125.11, QED 0.28
Compound (SMILES): CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cnc21
InChIKey: DIWOJIVCVPQWMA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli BL21 codonplus cells using [3H]cAMP as substrate preincubated for 15 mins followed by substrate addition by liquid scintillation counting method
Measurement: IC50 = 1077 nM (pChEMBL 5.96999979019165)
Descriptors: MW 630.28, ALogP 8.46, HBA 7, HBD 3, PSA 96.76, QED 0.12
Compound (SMILES): CC(=O)c1c(C)nc2c(c(C#N)cn2Cc2ccccc2)c1-c1ccc([N+](=O)[O-])cc1
InChIKey: IULKTCFQVAEFOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT V108I mutant using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincubated for 10 mins followed substarte addition measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.43, ALogP 5.04, HBA 6, HBD 0, PSA 101.82, QED 0.26
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)CC1
InChIKey: SCHZJSMNFSXTPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of recombinant full length human C-terminal His-tagged LCK cytoplasmic domain expressed in baculovirus expression system using fluorophore-labeled tyrosine-2 peptide as substrate incubated for 60 mins by Z'-LYTE assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 555.64, ALogP 3.59, HBA 10, HBD 3, PSA 133.42, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cc2ccc(O)c(Br)c2)=N/O)cc1
InChIKey: INYDHRDWDQKZOI-CPNJWEJPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 expressed in Escherichia coli GOLD BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 428.26, ALogP 1.81, HBA 6, HBD 4, PSA 142.08, QED 0.33
Compound (SMILES): Cc1nc(CCNCCc2nc3ccccc3[nH]2)sc1C(=O)NCc1ncccc1F
InChIKey: UDPAPGBEJCJSML-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 438.53, ALogP 3.17, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(Cc4cccc(Br)c4)C3)cc2oc1=O.Cl
InChIKey: OFNUMUQSPCUUJL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometric Ellman's method
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 456.38, ALogP 5.46, HBA 4, HBD 0, PSA 42.68, QED 0.48
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: SLEWGGZPOQNVSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Binding affinity to MST2 in SILAC-labeled human MDA-MB-231 cells lysate by mass spectrometry based kinAffinity assay
Measurement: Kd > 6454 nM (pChEMBL 5.190000057220459)
Descriptors: MW 616.66, ALogP 5.27, HBA 8, HBD 1, PSA 93.23, QED 0.23
Compound (SMILES): CCCCCCCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIKey: MKWUSACFWOLBRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins
Measurement: IC50 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 387.52, ALogP 5.24, HBA 2, HBD 0, PSA 37.38, QED 0.48
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2nnc(C)o2)c1OC
InChIKey: IEGZNNZXOAPGCX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R117
Assay: Inhibition of TYK2 in mouse whole blood assessed as decrease in IFNalpha-induced STAT1 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 463.47, ALogP 4.14, HBA 9, HBD 3, PSA 127.09, QED 0.37
Compound (SMILES): CNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2cccc(F)c12
InChIKey: CCLUQQJLBVGECO-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of polyHis tagged full length recombinant PI3Kbeta (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.46, ALogP 3.21, HBA 8, HBD 3, PSA 142.5, QED 0.43
Compound (SMILES): CCc1cccc(NC(=O)CN2CCN(c3ccc(Cl)cn3)CC2)c1
InChIKey: MJNKHSYDQLOGOJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 172.2 nM (pChEMBL 6.760000228881836)
Descriptors: MW 358.87, ALogP 3.06, HBA 4, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)c1ccc(Cl)cc1
InChIKey: SREIDIAHTOLYMI-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 3424 nM (pChEMBL 5.460000038146973)
Descriptors: MW 455.84, ALogP 5.38, HBA 4, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIKey: WVTVLUWYWYNJRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.45, ALogP 0.2, HBA 5, HBD 3, PSA 138.67, QED 0.61
Compound (SMILES): Cc1cc(-c2cnc3ccn(CC(=O)N4CCC4)c3c2)ccc1F
InChIKey: DAUFBMVIIOKPFE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.37, ALogP 3.38, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HIPDWEBSJISFKV-MESOVNGESA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.541 nM (pChEMBL 9.270000457763672)
Descriptors: MW 3720.19
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1
InChIKey: MQUWFQFCRFIPQJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 496.57, ALogP 3.97, HBA 10, HBD 2, PSA 127.58, QED 0.22
Compound (SMILES): O=C(CCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO
InChIKey: PCCXLPHXFBWWQW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using GSM as substrate incubated for 30 mins by luminescence based assay
Measurement: IC50 = 19960 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.32, ALogP -0.25, HBA 5, HBD 5, PSA 119.56, QED 0.23
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccs1
InChIKey: BJJOAJSCOVTVOO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 356.43, ALogP 4.36, HBA 5, HBD 1, PSA 72.2, QED 0.59
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@H]2CCC[C@@H]3CCCC[C@@H]32)C(=O)[C@@]2(C)CO2)cc1
InChIKey: IJXUVRJYZJRYCL-DQBSYSHOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S constitutive proteasome beta 5 chymotrypsin-like activity in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 640.82, ALogP 2.4, HBA 8, HBD 3, PSA 138.6, QED 0.26
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Cl)cc2)C1C1CCCCC1
InChIKey: AUWLMSMNUGBJKE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 333.82, ALogP 4.04, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: CVJIYUZYANCKIV-FQEVSTJZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin pre-incubated for 10 mins before NADPH addition and measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 395.43, ALogP 3.44, HBA 5, HBD 1, PSA 73.22, QED 0.62
Compound (SMILES): Cc1nn(C)cc1-c1ccc2nc(C(=O)N[C@@H]3CCN(C#N)C3)cn2c1
InChIKey: IYBSDASRAHMSFO-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 349.4, ALogP 1.33, HBA 7, HBD 1, PSA 91.25, QED 0.72
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)N(C)C(=O)OC(C)(C)C
InChIKey: YYUBLANOTUPTEL-PZUNEJSGSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 819.82, ALogP 3.22, HBA 13, HBD 6, PSA 297.72, QED 0.04
Compound (SMILES): O=c1cc(-c2ccccc2)[s+]([O-])[nH]1
InChIKey: ACHAHAOAGDMQSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 193.23, ALogP 1.77, HBA 2, HBD 1, PSA 55.92, QED 0.7
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)NN(Cc1ccccc1)c1ccccc1
InChIKey: BYXRGRXAPMVBBG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H] Spiperone from human D3 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 445.57, ALogP 2.91, HBA 6, HBD 2, PSA 76.63, QED 0.39
Compound (SMILES): CC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1cccc(Cc2ccccc2)c1.O=C(O)C(F)(F)F
InChIKey: WAEPUQZVXVIFRV-ZDGKEXRSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa-type opioid receptor expressed in CHO cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.57, ALogP 4.74, HBA 3, HBD 3, PSA 75.35, QED 0.5
Compound (SMILES): COc1cc(OC)cc(-c2ccc(Nc3cc(=O)n(O)c(=O)n3C)cc2)c1
InChIKey: URFLBHBNGPKSSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 369.38, ALogP 2.21, HBA 8, HBD 2, PSA 94.72, QED 0.67
Compound (SMILES): Cc1ccc2oc(=O)c(-c3nc4cnccc4[nH]3)cc2c1
InChIKey: AFTXOIIKGOXDOT-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of His-tagged JMJD6 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as decrease in demethylase activity by measuring release of formaldehyde using core histone as substrate preincubated with enzyme for 10 mins followed by incubation with substrate for 1 hr measured following 2 hrs incubation with ammonium acetate/acetoacetanilide by fluorescence based analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 277.28, ALogP 3.04, HBA 4, HBD 1, PSA 71.78, QED 0.54
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SCC12CCC(F)(F)CC2
InChIKey: KQYDNWCBVYLWOX-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reduction in Abeta42 level measured after 18 hrs by sandwich ELISA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 497.52, ALogP 4.65, HBA 7, HBD 2, PSA 102.49, QED 0.58
Compound (SMILES): Oc1ccccc1C1CC(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1
InChIKey: SBNQWXPTENPAGN-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP-8 using Mca-PLGL-Dpa-AR-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 397.5, ALogP 5.87, HBA 5, HBD 1, PSA 48.72, QED 0.47
Compound (SMILES): Cn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N\OCc1ccccc1
InChIKey: JOCMZOPRZSOYRO-XWJPGZQWSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human MDA-MB-231 cell membranes using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 7.96 nM (pChEMBL 8.100000381469727)
Descriptors: MW 521.36, ALogP -0.82, HBA 11, HBD 5, PSA 202.27, QED 0.2
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCc1cccc(C(=O)NO)c1
InChIKey: LGHRKHOWKACVAQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 490.59, ALogP 3.95, HBA 7, HBD 3, PSA 107.55, QED 0.29
Compound (SMILES): CC(=O)N(C)C1CCCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: NRSAJBQFQKNURU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 482.61, ALogP 2.01, HBA 10, HBD 1, PSA 113.6, QED 0.58
Compound (SMILES): Cl.Clc1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1
InChIKey: JDGKIDASPZLAPL-DCJTZURGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 509.01, ALogP 6.37, HBA 7, HBD 1, PSA 77.22, QED 0.2
Compound (SMILES): O=C(Nc1cc(-c2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1[C@H]1CCCCN1C2=O
InChIKey: BNBWNJAILLASJW-SSEXGKCCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using ATCh as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by Ellman method
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 613.73, ALogP 6.2, HBA 8, HBD 3, PSA 129.96, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: UTLDGPSWIIPYAV-OXKFZQLCSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.981 nM (pChEMBL 9.010000228881836)
Descriptors: MW 3780.3
Compound (SMILES): C[C@H](NC(=O)c1nc(-c2ncc(-c3ccc(F)cc3)s2)sc1C1CC1)c1ccc(C(=O)NO)cc1
InChIKey: DIKSIIHTWNLXJQ-ZDUSSCGKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His6/GST-tagged human HDAC6 expressed in baculovirus infected High5 insect cells using Boc-Lys(epsion-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 508.6, ALogP 5.56, HBA 7, HBD 3, PSA 104.21, QED 0.22
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(NCc2c(F)cccc2CN2CCC2)cc1F
InChIKey: ZKBINYGXHLBBGG-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 484.98, ALogP 4.69, HBA 6, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(CN4CCC(CO)CC4)c3)cc2oc1=O
InChIKey: AJYQNGRAUDTCMC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.51, ALogP 4.19, HBA 5, HBD 1, PSA 62.91, QED 0.62
Compound (SMILES): O=c1cc(NCCc2ccc(Br)cc2)[nH]c(=O)[nH]1
InChIKey: XGNIAOMGYRRHNY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 0.317 nM (pChEMBL 9.5)
Descriptors: MW 310.15, ALogP 1.48, HBA 3, HBD 3, PSA 77.75, QED 0.8
Compound (SMILES): CC(=O)N(CCc1cc2c(=O)[nH]c(N)nc2[nH]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: UPENPAQNDNZZTP-INIZCTEOSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Inhibition of human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue fluorescence analysis
Measurement: IC50 = 4.87 nM (pChEMBL 8.3100004196167)
Descriptors: MW 484.47, ALogP 0.48, HBA 7, HBD 6, PSA 211.57, QED 0.24
Compound (SMILES): O=C(CN1C(=O)NC(CCc2ccccc2)C1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: IBZFGHOJRLEBHD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 519.02, ALogP 3.01, HBA 5, HBD 2, PSA 115.89, QED 0.52
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1
InChIKey: ZUACSFKLZDKSNQ-DCJTZURGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 553.65, ALogP 4.37, HBA 9, HBD 2, PSA 137.38, QED 0.22
Compound (SMILES): Fc1ccc(C2C=C(c3cccc4ccccc34)Nc3nncn32)cc1
InChIKey: MZJCAWCKWVXSLO-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 and measured after 5 mins by Ellman method
Measurement: IC50 = 1908 nM (pChEMBL 5.71999979019165)
Descriptors: MW 342.38, ALogP 4.63, HBA 4, HBD 1, PSA 42.74, QED 0.58
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(Cc3cc(O)cc4ncoc34)[C@@H](C)CC[C@]12C
InChIKey: SFEGWKZXGMFLMU-SFPRVHAESA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.48, ALogP 5.87, HBA 3, HBD 1, PSA 46.26, QED 0.7
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NC(=O)CCCc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: TZQOMXRPJOCMPP-BYQQZPSGSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using Tos-Gly-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 8784 nM (pChEMBL 5.059999942779541)
Descriptors: MW 785.95, ALogP 2.57, HBA 8, HBD 7, PSA 201.85, QED 0.1
Compound (SMILES): O=C1COc2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1c1ccc(F)cc1
InChIKey: DRRDAMMEPGJVDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) using Ulight-4E-BP1 as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.5, ALogP 5.49, HBA 4, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c1C
InChIKey: ARNPIZOBSQZUQN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.57, ALogP 4.41, HBA 8, HBD 2, PSA 101.28, QED 0.34
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncn3c2CCc2cc(C(F)(F)F)ccc2-3)n1
InChIKey: SGRDMAABBSGQMJ-IFXJQAMLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132C mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition and measured for 60 mins in presence of NADPH by diaphorase/resazurin-based fluorescence assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 486.5, ALogP 4.93, HBA 7, HBD 1, PSA 85.17, QED 0.55
Compound (SMILES): CCN1C(=O)C[C@@H](C(=O)OC)[C@@H]1c1ccc(S(N)(=O)=O)cc1
InChIKey: LTVLMZQCEKUIQB-YPMHNXCESA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 433.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 326.37, ALogP 0.42, HBA 5, HBD 1, PSA 106.77, QED 0.81
Compound (SMILES): COc1ncc(-c2cc3c(c(OCC4CCCN(C)C4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: UKXJNVSJDLWZRI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.56, ALogP 2.88, HBA 7, HBD 1, PSA 89.99, QED 0.7
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(C(=O)N(C)[C@@H]3CCN(C#N)C3)[nH]c2c1
InChIKey: IJTONWPTRNPZBZ-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.41, ALogP 2.46, HBA 6, HBD 1, PSA 102.05, QED 0.72
Compound (SMILES): O=C(CN1CCN(CC(=O)Nc2n[nH]c3ncccc23)CC1)Nc1n[nH]c2ncccc12
InChIKey: KPEOGOPVKUTIJQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-mediated amyloid beta (1 to 42) (unknown origin) aggregation incubated for 48 hrs by thioflavin-T fluorescence assay
Measurement: IC50 = 17890 nM (pChEMBL 4.75)
Descriptors: MW 434.46, ALogP 0.42, HBA 8, HBD 4, PSA 147.82, QED 0.34
Compound (SMILES): COc1cc(OC)cc(Sc2ccc(C(c3ccccc3)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)c1
InChIKey: LMYZUTDXGMIODL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal His6 tagged human sirtuin 2 (25 to 389 residues) assessed as inhibition of substrate demyristoylation using (Z)-(Myr)-Lys-AMC as susbtrate after 4 hrs in presence of NAD+ by homogeneous fluorescence based analysis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 525.64, ALogP 4.98, HBA 10, HBD 2, PSA 125.3, QED 0.29
Compound (SMILES): O=C(NCc1ncccc1F)c1nc(CCNCc2nc3ccccc3[nH]2)sc1C(F)(F)F
InChIKey: XAZDDJOVJMHBGI-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 478.48, ALogP 3.83, HBA 6, HBD 3, PSA 95.59, QED 0.26
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(c2ccccc2)C3)n(C)c1=O
InChIKey: SBAAODLLBDANMV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 311.35, ALogP 0.45, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): c1ccc(OCCNCC2OCCOC2(c2ccccc2)c2ccccc2)cc1
InChIKey: GUNSNWQEXKKLDR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1D adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HBWVCBNAOUMBJC-BPLPDJTGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 294.39 nM (pChEMBL 6.53000020980835)
Descriptors: MW 3434.77
Compound (SMILES): N#CN1CCCC(NC(=O)c2cccc(-c3ccccc3)c2)C1
InChIKey: GCSHQGOAYUGWHT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.38, ALogP 3.03, HBA 3, HBD 1, PSA 56.13, QED 0.89
Compound (SMILES): CCc1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIKey: VIYHDQCOPYIJMF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 1 hr followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 362.48, ALogP 2.4, HBA 7, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c3nccc[n+]3c1C)cn2S(=O)(=O)c1ccccc1.[Br-]
InChIKey: MJJNYOGFSPQEPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.49, ALogP 3.32, HBA 5, HBD 1, PSA 81.08, QED 0.45
Compound (SMILES): Cc1ccc(CNC(=O)[C@@H]2COCCCCCCCn3ccnc3C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N2)cc1
InChIKey: SRKZSDFHGYHOFA-DQEYMECFSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human hepatic cell derived 20s constitutive proteasome beta2 trypsin-like activity using Suc-LLE-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 582.75, ALogP 2.62, HBA 7, HBD 4, PSA 143.45, QED 0.41
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2ccoc12
InChIKey: WPYYESQLWPTJFU-KKIGFEGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at recombinant mouse mu opioid receptor expressed in CHO cell membrane assessed as [35]-GTPgammaS binding incubated for 1.5 hrs by scintillation counting method
Measurement: EC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): S=C1Sc2cccc(Cl)c2C2=NCCN12
InChIKey: YFMDQWAZZYJLKU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged/C-terminal SII-tagged HDAC4 expressed in Escherichia coli BL21 DE3 using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.77, ALogP 2.79, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(OCCN(C)C)ncc2n1
InChIKey: RWUUTVZPCZBYDQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation at Y 1173 residues in human HeLa cells preincubated for 30 mins followed by EGF-stimulation and measured after 2 mins by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 490.68, ALogP 5.24, HBA 8, HBD 1, PSA 66.41, QED 0.33
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(Cl)cc4C(=O)O)cc3C2=O)cc1
InChIKey: UEOFJEQRMLNIOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 464.82, ALogP 3.79, HBA 5, HBD 3, PSA 141.08, QED 0.49
Compound (SMILES): Cc1n[nH]c(C)c1-c1cncc(-c2ccc(C(N)=O)c(OC(C)C)c2)c1
InChIKey: VQZTVBGPAZGVHT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 measured by Caliper-based biochemical assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 350.42, ALogP 3.64, HBA 4, HBD 2, PSA 93.89, QED 0.73
Compound (SMILES): COc1ccc2[nH]c3nc4c(c(N)c3c2c1)CCCC4
InChIKey: YKEPKFWKYHJUNN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE-1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 267.33, ALogP 3.19, HBA 3, HBD 2, PSA 63.93, QED 0.71
Compound (SMILES): CCCC[Te]CC(O)COc1ccc(S(N)(=O)=O)cc1
InChIKey: ZNSHNQFDKSDPPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 414.98
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(Cl)cc4C(=O)O)cc3C2=O)cc1
InChIKey: WLYZLIOEXLKFTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 492.87, ALogP 4.27, HBA 6, HBD 2, PSA 130.08, QED 0.39
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cc(-c2cccnc2)no1
InChIKey: RQTNTDFJMMYOGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 341.35, ALogP 2.08, HBA 6, HBD 0, PSA 93.37, QED 0.72
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1c(C)cccc1F
InChIKey: JQLGOBIJUHJACW-DURWQBQJSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 798.77, ALogP 3.52, HBA 11, HBD 6, PSA 268.18, QED 0.03