lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: KBASFNZYOQCXAA-LYAMQYBXSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 2783.44
Compound (SMILES): CCOC(=O)c1cc2c(cc1C(=O)OCC)CN1C(=O)CCC1C2
InChIKey: ONBUEBPFKSYJFJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of N-terminal GST-tagged recombinant human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells assessed as reduction in NADPH production using S-tetralol as substrate in presence of NADP+ by fluorimetry assay
Measurement: IC50 = 96200 nM (pChEMBL 4.019999980926514)
Descriptors: MW 331.37, ALogP 2.09, HBA 5, HBD 0, PSA 72.91, QED 0.79
Compound (SMILES): Cc1ccc(CNS(=O)(=O)c2[nH]c3ccccc3c2C)cc1
InChIKey: DQJFGUOJOFCUTM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 314.41, ALogP 3.26, HBA 2, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): N#Cc1ccc(S(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@]2(O)CO)cc1F
InChIKey: RYDOPOXKOPOTSC-ZWKOTPCHSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10 mins followed by agonist addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 509.36, ALogP 1.57, HBA 7, HBD 2, PSA 135.77, QED 0.62
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2OC)c(F)c1
InChIKey: IYWWFUMOIKYKIX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 461.5, ALogP 3.83, HBA 7, HBD 2, PSA 104.29, QED 0.45
Compound (SMILES): CNc1nc(Nc2cnn(CCCCCCC(=O)NO)c2)ncc1C(F)(F)F
InChIKey: OLRPIWGULREKNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 401.39, ALogP 2.93, HBA 8, HBD 4, PSA 116.99, QED 0.27
Compound (SMILES): CC1=C(C(=O)c2cccc3ccccc23)C2C=CC=C3OC[C@@H](CN4CCOCC4)N1C32
InChIKey: AXLOUOMLETWQQL-GZSFQLOGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 428.53, ALogP 3.78, HBA 5, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc2cc(C(=O)NC3CC4(C3)CC(C(C)(C)O)C4)cnc2c1
InChIKey: GJHQHRCEMFXWRQ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 354.45, ALogP 3.3, HBA 4, HBD 2, PSA 71.45, QED 0.88
Compound (SMILES): Nc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)nn2)cc1
InChIKey: KQRUBKJCQNZONU-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: Inhibition of fluorescent labelled LBS2 DNA binding to human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 60 mins followed by fluorescent labelled LBS2 addition and measured after 90 mins by fluorescence polarization assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 280.29, ALogP 2.21, HBA 5, HBD 2, PSA 94.03, QED 0.72
Compound (SMILES): C=CCC12OCC3CC(C=C4C(=O)c5c(O)cccc5OC431)C2=O
InChIKey: WSCCRZWUYZCJAZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6x-His tagged human recombinant full length Hsp90alpha ATPase preincubated for 0.5 hrs followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 324.33, ALogP 2.2, HBA 5, HBD 1, PSA 72.83, QED 0.84
Compound (SMILES): Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1cccc(C(=O)O)c1
InChIKey: CIUHESIPAWCHNN-UDWIEESQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged STEP catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 415.47, ALogP 3.56, HBA 6, HBD 1, PSA 76.6, QED 0.49
Compound (SMILES): COc1ccc(-c2coc3cc(OCCCCN4CCCCC4)ccc3c2=O)cc1
InChIKey: MXTJXSPHYQMIRK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human H3R expressed in methylhistamine-induced human H3-bla U2OS cells incubated for 30 mins by beta-lactamase complementation technology
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 407.51, ALogP 5.11, HBA 5, HBD 0, PSA 51.91, QED 0.49
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@@H](C)C(=O)O)c2)c1
InChIKey: ZKPORIQWWQUQHA-IGOFHWAASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of recombinant human GPR40 expressed in HEK293 cells assessed as increase in [3H]-myo-inositol phosphate accumulation measured after 60 mins in presence of 100% human serum by microbeta counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.55, ALogP 6.78, HBA 3, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)CCc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C
InChIKey: KVDQOXNNXBCEJA-ZYADHFCISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 764.93, ALogP 6.32, HBA 8, HBD 4, PSA 174.64, QED 0.15
Compound (SMILES): O=C(CCC1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1)NCc1ccc(C(=O)NO)cc1
InChIKey: JZNSYBOURDMUSF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 520.97, ALogP 3.89, HBA 5, HBD 3, PSA 119.05, QED 0.22
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC2(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)CCNCC2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: KYTAYUXMWWNQTM-NHCOXFDJSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1675.85
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1-c1ccnc(N2CCOCC2)c1
InChIKey: PVTURUFYCWXEGM-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 407.47, ALogP 1.88, HBA 7, HBD 1, PSA 90.72, QED 0.76
Compound (SMILES): O=c1[nH]c(CNCCO)c(Cl)c(=O)[nH]1
InChIKey: CTUAGJWQOLHVCA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of recombinant human thymidine phosphorylase expressed in Escherichia coli Rosetta (DE3) cells using thymidine as substrate after 1 min by UV/visible spectrophotometry
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 219.63, ALogP -1.2, HBA 4, HBD 4, PSA 97.98, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C
InChIKey: PCOVNNWZNHVLBU-IZRHCLNLSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2412.69
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1coc2ccccc12
InChIKey: OWYGBCDGAWXBBK-HBJKKLOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-Naloxone from mouse mu opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@]23[C@H]1[C@H](C)C(CO)=C[C@@H]2[C@@H]1[C@@]2(CCC[C@@]1(C)O)CC[C@]3(O)O2
InChIKey: QATSZQQBBVIJIU-HXOPXJDBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins followed by substrate addition and measured every 1 min
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.56, ALogP 2.12, HBA 5, HBD 4, PSA 99.02, QED 0.53
Compound (SMILES): CC[C@H](Nc1nc(C)nc(N)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: UDACLHNNNVBODG-QHCPKHFHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 575.63, ALogP 4.23, HBA 11, HBD 5, PSA 183.87, QED 0.13
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3ccc(S(C)(=O)=O)cc3)nn2)CC1
InChIKey: FLOIKHNXXCXSOB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells after 24 hrs by steady-glo luciferase assay
Measurement: EC50 = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 435.51, ALogP 1.36, HBA 8, HBD 0, PSA 114.7, QED 0.71
Compound (SMILES): COC(=O)c1sc2nc(C(=O)N3CCOCC3)ccc2c1N
InChIKey: SDXKEIGZRBZRJY-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.36, ALogP 1.14, HBA 7, HBD 1, PSA 94.75, QED 0.83
Compound (SMILES): CCC(CC)C1C(C(=O)c2ccc(OC)cc2)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: OSYJTEVIPYRGNR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.5, ALogP 5.2, HBA 6, HBD 1, PSA 92.87, QED 0.48
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](Cn2cc(CCCCCCCCCCO)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: RVNXMAJHMQXEDV-VFZFMDEVSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O66465
Assay: Inhibition of MraY in Aquifex aeolicus
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 612.68, ALogP -2.11, HBA 15, HBD 7, PSA 240.43, QED 0.09
Compound (SMILES): CCCN(c1cccc(C(F)(F)F)c1)c1cnc(C(=O)[C@H]2C[C@@H]2C(=O)O)c(OC)c1
InChIKey: YGTKGVVKDYWICA-HOTGVXAUSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.4, ALogP 4.56, HBA 5, HBD 1, PSA 79.73, QED 0.63
Compound (SMILES): O=C(N[C@H]1CC[C@@H](c2ccccc2)CC1)c1[nH]c(=O)[nH]c(=O)c1O
InChIKey: AJPWVXCQXANIRP-TXEJJXNPSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase expressed in African green monkey COS7 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 329.36, ALogP 1.22, HBA 4, HBD 4, PSA 115.05, QED 0.68
Compound (SMILES): OC[C@H]1O[C@@H](OCCCCCCCCCCCCCCc2ccc(O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HEUAXPNZJXFNEB-WSGIOKLISA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using TBC as substrate by spectrophotometric method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 484.63, ALogP 3.14, HBA 8, HBD 6, PSA 139.84, QED 0.19
Compound (SMILES): COc1nc(C)ccc1C(=O)Nc1cc(C#N)c(F)cc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: MUNCFDCOBPNWCG-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.49, ALogP 4.99, HBA 6, HBD 1, PSA 87.48, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: ZXKUHACDXLHOMY-MPSHCLEKSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1629.85
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: UGLNLYIPYFPFKU-RLELFYMQSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2648.08
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: NMQUIMIHINHOMQ-FROOAQRNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine cationic trypsin using Bz-FVR-pNA as substrate after 30 mins
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1590.9
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1ccccc1O
InChIKey: DLLWGYADSGILMC-RHZNCDFESA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 2 to 6 mins
Measurement: IC50 = 28960 nM (pChEMBL 4.539999961853027)
Descriptors: MW 753.72, ALogP 1.51, HBA 19, HBD 1, PSA 235.79, QED 0.22
Compound (SMILES): CC(N(C)c1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F
InChIKey: SBPQHDLJGZBWTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 333.32, ALogP 3.47, HBA 5, HBD 0, PSA 54.8, QED 0.73
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=N/NC(=O)c1cc2ccccc2o1
InChIKey: SQHXGBMFYKPNEZ-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase A/B expressed in Escherichia coli assessed as reduction in supercoiling of relaxed pBR322 DNA substrate measured after 60 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.74, ALogP 3.17, HBA 4, HBD 2, PSA 83.7, QED 0.7
Compound (SMILES): Cc1c(NC(=O)c2cc(CNCCS(N)(=O)=O)cn3cnnc23)cccc1-c1ccccc1
InChIKey: CISNFTBPQKKIBA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 464.55, ALogP 2.34, HBA 7, HBD 3, PSA 131.48, QED 0.34
Compound (SMILES): Cc1nnc(Nc2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)nc2)o1
InChIKey: XBESUWXKHAMBQU-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human his-tagged DGAT1 expressed in Sf9 insect cells using oleoyl-CoA and diolein as substrates incubated for 30 mins by LC/MS/MS analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 392.46, ALogP 4.93, HBA 6, HBD 2, PSA 101.14, QED 0.61
Compound (SMILES): CCOC(=O)CCCOc1ccc2c(c1)C(=O)CC2
InChIKey: ZFAAZYAQAFSYAL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by PrOF NMR assay
Measurement: Kd = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 262.3, ALogP 2.54, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1cccc(F)c1.Cl
InChIKey: KZNQJENWWBNITI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1308 nM (pChEMBL 5.880000114440918)
Descriptors: MW 432.58, ALogP 6, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C)c1ccc(NC(=O)N2CC(c3cncc(N)c3)C2)cc1
InChIKey: PEQNCBDCOBJHSM-BTYIYWSLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam as substrate incubated for 40 to 130 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 422.53, ALogP 2.57, HBA 5, HBD 3, PSA 103.59, QED 0.69
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Nc2ccc3[nH]c(=O)c4ccccc4c3c2)c1
InChIKey: XXAHSMZGLFGSDW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 bromodomain 1/2 (2 to 1362 residues) expressed in s9f insect cells using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Alpha screen assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 375.41, ALogP 3.35, HBA 4, HBD 2, PSA 102.82, QED 0.54
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2nccc(OCCCOC)c2C)c2ccc(Cl)cc12
InChIKey: WHJJNQRUSKMDJC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 470.95, ALogP 4.22, HBA 7, HBD 1, PSA 82.81, QED 0.29
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)C[C@@H]1C[C@H]1c1cccc(Cl)c1Cl.Cl
InChIKey: SUJXBDJLOIDKBO-LZAGWAHOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 472.46, ALogP 6.5, HBA 2, HBD 2, PSA 48.13, QED 0.31
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OCc1ccsc1
InChIKey: BYWYOMPEDCPVLV-UZDFUANBSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using S-2586 as spectrozyme uPA substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 4435 nM (pChEMBL 5.349999904632568)
Descriptors: MW 457.68, ALogP 6.99, HBA 5, HBD 0, PSA 47.89, QED 0.35
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cn1cc(C(C)(C)C)cn1
InChIKey: CVHMGWWPPKMLTJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.53, ALogP 3.17, HBA 9, HBD 2, PSA 122.11, QED 0.47
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RSVKLNFEYOXLSV-QYUGSZHDSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1606.79
Compound (SMILES): Oc1ccc(/C=N/c2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: LPFRQQSAVVOOFW-FYJGNVAPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 302.38, ALogP 4.57, HBA 3, HBD 1, PSA 45.48, QED 0.7
Compound (SMILES): Oc1ccc2c(c1)CCN(CCCCc1ccc(OCCF)cc1)CC2O
InChIKey: RPFRSXXUVPQMQP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 373.47, ALogP 3.65, HBA 4, HBD 2, PSA 52.93, QED 0.69
Compound (SMILES): Nc1ccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1
InChIKey: CAGNLCZUBXEOBR-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 415.37, ALogP 3.33, HBA 4, HBD 4, PSA 104.45, QED 0.22
Compound (SMILES): CCNC(=O)C(=O)N/N=C/c1c(O)ccc2ccccc12
InChIKey: KCEIMUNLONXWTF-RQZCQDPDSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 24 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 285.3, ALogP 1.13, HBA 4, HBD 3, PSA 90.79, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NCc2cccc(CNS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)c1
InChIKey: BOIHJDPBVXATHU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase expressed in baculovirus infected insect cells using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH generating system by fluorescence based analysis
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 506.52, ALogP 2.46, HBA 8, HBD 2, PSA 178.62, QED 0.31
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C3=CCNCC3)ccc2n1
InChIKey: SBTCEVBFPJZBJL-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 412.46, ALogP 5.51, HBA 4, HBD 2, PSA 49.84, QED 0.59
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1c[nH]c2ccc(Cl)cc12
InChIKey: JTDQDYHYTWJLPP-INIZCTEOSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible shRNA for beta-catenin (Ls174Tsh-beta-Cat) assessed as inhibition of cell growth incubated for 72 hrs by presence of doxycycline by MTT assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.78, ALogP 2.95, HBA 3, HBD 4, PSA 102.42, QED 0.56
Compound (SMILES): COc1cc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)C(C)(F)F)C4)cc(OC)c1
InChIKey: LFGCHJQQRAFMOI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.51, ALogP 3.26, HBA 7, HBD 0, PSA 73.66, QED 0.56
Compound (SMILES): Cc1cc(Cl)cc(OCCCC(=O)Nc2ncc(C)s2)c1
InChIKey: MBKRLCVLPBKBQU-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 324.83, ALogP 4.21, HBA 4, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OCc1ccccn1
InChIKey: URKWSKFMZDDJLC-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 431.9, ALogP 3.14, HBA 5, HBD 2, PSA 111.38, QED 0.6
Compound (SMILES): N#Cc1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(-c2cccs2)n1-c1ccc(F)cc1
InChIKey: SVWPJSRHDURJGH-UHFFFAOYSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy
Measurement: Kd = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 501.57, ALogP 4.92, HBA 9, HBD 1, PSA 101.42, QED 0.32
Compound (SMILES): Fc1cc2nc(-c3cncnc3C(F)(F)F)n(C3CC3)c2cc1F
InChIKey: VNILRKBSTICRTL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using deoxycorticosterone as substrate incubated for 90 mins by cell-based HPLC analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 340.26, ALogP 4.13, HBA 4, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): CC1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)CCC1(F)F
InChIKey: MOBUBSZJEOKULO-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 494.97, ALogP 4.17, HBA 8, HBD 2, PSA 88.21, QED 0.53
Compound (SMILES): NC(=O)c1ccc(CC(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1
InChIKey: QJPIUMYVRWKORX-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 457.41, ALogP 2.78, HBA 4, HBD 4, PSA 121.52, QED 0.25
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: RCLTXVLRVSWDOB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.4, ALogP 4.87, HBA 3, HBD 1, PSA 63.24, QED 0.64
Compound (SMILES): Clc1cccc(N2CCN(CCCCN3CCc4ncsc4CC3)CC2)c1Cl
InChIKey: PWBXUBVXWIRMLW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in CHO-K1 cell membrane incubated for 2 hrs by MicroBeta Trilux scintillation counting method
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 439.46, ALogP 4.45, HBA 5, HBD 0, PSA 22.61, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1cnc(C(c2ccccc2)c2ccccc2)s1)C(=O)O
InChIKey: KTTFYKWLBNOWBT-KRWDZBQOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 451.55, ALogP 2.77, HBA 5, HBD 5, PSA 141.19, QED 0.18
Compound (SMILES): CCC(C)C(N)C(=O)NCCN1CCOCC1
InChIKey: YNMUTYLWSRFTPX-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 16 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0W1
Assay: Activation of p75NTR in mouse hippocampal neurons assessed as increase in cell survival after 48 hrs by MTT assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 243.35, ALogP -0.19, HBA 4, HBD 2, PSA 67.59, QED 0.68
Compound (SMILES): CC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O
InChIKey: SJZFAYIXXFMDOJ-PKLNYTIQSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 889.07, ALogP -2.62, HBA 11, HBD 10, PSA 323.29, QED 0.06
Compound (SMILES): CO[C@@]1(Cc2ccccc2)NC(=O)[C@@H](C)n2c1nc1c(c2=O)C=CC=CO1
InChIKey: SVHXOGSMWVXKRF-ZUOKHONESA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of recombinant GAL4-fused human LXRalpha LBD (163 to 447 residues) expressed in human L02 cells measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 365.39, ALogP 1.9, HBA 6, HBD 1, PSA 82.45, QED 0.9
Compound (SMILES): CNCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
InChIKey: ZMRGMIVLUBBEDR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.59, ALogP 4.46, HBA 7, HBD 3, PSA 91.41, QED 0.2
Compound (SMILES): c1ccc(O[C@H]2CCCN(c3nc(-c4cccnc4)nc4ccccc34)C2)cc1
InChIKey: WVMAGUMOQGLWNQ-FQEVSTJZSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 382.47, ALogP 4.74, HBA 5, HBD 0, PSA 51.14, QED 0.51
Compound (SMILES): Cl.Cl.O=C(CN1CCC(O)CC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: PHFRMTUBILLDPZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 387.52, ALogP 2.48, HBA 5, HBD 2, PSA 65.04, QED 0.79
Compound (SMILES): CC(C)(c1cc([C@]23CCOC[C@H]2C3)nc(-c2ccc(NC(=S)NCCO)cc2)n1)S(C)(=O)=O
InChIKey: JBSBDFMWCBMKAU-MWTRTKDXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.65, ALogP 2.38, HBA 7, HBD 3, PSA 113.44, QED 0.5
Compound (SMILES): Clc1ccc(C#Cc2nc(N[C@H]3C[C@H]4CC[C@@H]3C4)c3nc[nH]c3n2)s1
InChIKey: ZLZOXDIZMGUNRB-LOWVWBTDSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]Cimetidine from human H2 receptor expressed in HEK cells after 90 mins by scintillation counting method
Measurement: Ki = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 369.88, ALogP 4.07, HBA 5, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): CC(=N)Nc1cc2c(c(-c3cccc(C)c3C)n1)CCCN2
InChIKey: VDURWVXUFZBFJR-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 294.4, ALogP 4.13, HBA 3, HBD 3, PSA 60.8, QED 0.58
Compound (SMILES): N#Cc1cccc(-c2ccnc(NC(=O)C3(F)CCCN(C#N)C3)c2)c1
InChIKey: PDHMTOPDYYPOLL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 349.37, ALogP 2.84, HBA 5, HBD 1, PSA 92.81, QED 0.86
Compound (SMILES): [O-][S+](Cc1csc(C2CC2)n1)C(c1ccccc1)c1ccccc1
InChIKey: USSBQUDPPUTTQY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 353.51, ALogP 5.06, HBA 3, HBD 0, PSA 35.95, QED 0.58
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2cc3c(cc2N(C)C)OCO3)c(OC)cc1O
InChIKey: PVNSLIZSWNBEGQ-BQYQJAHWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 381.43, ALogP 3.82, HBA 6, HBD 1, PSA 68.23, QED 0.45
Compound (SMILES): Nc1ncnc2c(CN3C[C@H](CSCCCc4cn(Cc5ccccc5)nn4)[C@@H](O)C3)c[nH]c12
InChIKey: BROXRHKDLDDNBO-CTNGQTDRSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Binding affinity to recombinant human N-terminal TEV cleavage site-fused-His6-tagged MTAP expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL competent cells assessed as reduction in MTA hydrolysis measured after 40 mins in presence of xanthine oxidase
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 478.63, ALogP 2.34, HBA 9, HBD 3, PSA 121.77, QED 0.3
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)C3CC3)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: SROQLMXCVHODOP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 453.46, ALogP 4.67, HBA 5, HBD 2, PSA 83.47, QED 0.42
Compound (SMILES): Nc1nc(N/N=C/c2ccc(N3CCCC3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YVXAEGXMNWSIPE-QPLSIJSKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting method
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 454.49, ALogP 0.07, HBA 12, HBD 5, PSA 167.17, QED 0.25
Compound (SMILES): CC(C)CCc1cnc2c(N)nccn12
InChIKey: QZTSIOYOJFIKFR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue cells assessed as inhibition of CL264-induced NFkappaB activation after 24 hrs using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 204.28, ALogP 1.9, HBA 4, HBD 1, PSA 56.21, QED 0.83
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(OCc3cn(Cc4ccccc4Br)nn3)cc2oc1=O
InChIKey: JCHNSOHAWLGURN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 628.53, ALogP 5.17, HBA 8, HBD 1, PSA 102.49, QED 0.22
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccccc3F)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: KNCGAFJEHZHQTR-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 472.57, ALogP 1.82, HBA 7, HBD 3, PSA 124.16, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIKey: WIIDARSISDDYHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.54, ALogP 4.3, HBA 3, HBD 1, PSA 48.57, QED 0.69
Compound (SMILES): CC(C)[C@H]1CNC(=O)N1c1ccnc(NC2(c3cn(-c4ccc(Cl)cc4)cn3)CC2)n1
InChIKey: YXIXBUREGCTXCV-QGZVFWFLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) using alpha-KG as substrate after 60 mins by resazurin based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 437.94, ALogP 3.97, HBA 6, HBD 2, PSA 87.97, QED 0.61
Compound (SMILES): COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1
InChIKey: UEODAJCUTWAUHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 352.39, ALogP 2.38, HBA 6, HBD 1, PSA 84.83, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2cccc(F)c2C1=O)c1ccccn1
InChIKey: WBXKMHFMMCOTOK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as increase in calcium mobilization after 60 secs in presence of glutamate by Fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 409.8, ALogP 3.92, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(C(=O)NCCO)c1OC
InChIKey: YNBAXJJWAFMOPY-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 468.49, ALogP 2.5, HBA 8, HBD 5, PSA 137.5, QED 0.32
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4cc(C(C)(C)C)nn4C)n3)cc2F)cn1
InChIKey: PWOTVANPFUNDHW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 410.52, ALogP 5.22, HBA 7, HBD 1, PSA 60.56, QED 0.5
Compound (SMILES): C=CC(=O)N(CC)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: VZROXOWFGUBXPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 521.57, ALogP 4.86, HBA 6, HBD 2, PSA 110.44, QED 0.37