lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)NCC[C@H](C#Cc1cccc(C(N)=O)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SARFVNKCYONGGF-HMINOLKYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 494.51, ALogP -0.76, HBA 10, HBD 6, PSA 217.52, QED 0.23
Compound (SMILES): COc1ccccc1-n1cc(CN2CCc3c([nH]c4ccccc34)C2)nn1
InChIKey: ZHBPMZFZRKOKJQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 1878 nM (pChEMBL 5.730000019073486)
Descriptors: MW 359.43, ALogP 3.32, HBA 5, HBD 1, PSA 58.97, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: HENWXZRDSDLXGD-FKEAHFMHSA-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 = 10271 nM (pChEMBL 4.989999771118164)
Descriptors: MW 3502.07
Compound (SMILES): N#Cc1ccc(S(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@H]2O)cc1
InChIKey: CPHVJSKTQJZSCX-RDJZCZTQSA-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 HEK 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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 461.35, ALogP 2.07, HBA 6, HBD 1, PSA 115.54, QED 0.75
Compound (SMILES): CN1CCCC1c1cncc(-c2cn(C[C@H]3O[C@@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)nn2)c1
InChIKey: MVQGIECKTBLNDZ-JWZFCSHJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced inward current at -60 mV holding potential preincubated for 1 min followed by ACh addition by two-microelectrode voltage clamp assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 1346.26
Compound (SMILES): Cc1cc(=O)n2cc(-c3ccc(Cl)cc3)nc2n1C
InChIKey: WMFIXXGFSXCMGC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 273.72, ALogP 2.66, HBA 4, HBD 0, PSA 39.3, QED 0.68
Compound (SMILES): Cc1cccc(C)c1-c1cccc(C2(c3ccccc3)N=C(N)N(C)C2=O)c1
InChIKey: XDRDIAWLSMUCBG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 4, HBA 3, HBD 1, PSA 58.69, QED 0.76
Compound (SMILES): O=C1NC(c2ccc(N3CCN(C4COC4)CC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: VUQBQHAQTAAOCF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 554.14, ALogP 5.25, HBA 7, HBD 2, PSA 65.04, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3c(sc4ncnc(Nc5cccc(OC)c5)c34)C2)cc1
InChIKey: HTIGEXOQZKRNPW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 482.59, ALogP 4.2, HBA 8, HBD 1, PSA 93.65, QED 0.44
Compound (SMILES): O=C1NC(c2ccccc2)(c2cscn2)CC(O)=C1Sc1ccccc1Cl
InChIKey: DOYROOKHPGNUKL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 414.94, ALogP 5.12, HBA 5, HBD 2, PSA 62.22, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)O
InChIKey: DUNKHGAACNCRBW-JOSNSTMLSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Displacement of TAMRA-AAG-SLQLPILHHAYLPSIGGV from recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells by fluorescence polarization assay
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 2127.57
Compound (SMILES): N#Cc1ccnc(N2C(=O)OC[C@H]2C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: HTRBLQKFOCUZKD-UPVQGACJSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HT-1080 cells assessed as suppression of 2-HG production incubated for 48 hrs by LC-MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 583.95, ALogP 4.76, HBA 6, HBD 1, PSA 115.63, QED 0.43
Compound (SMILES): Cc1cc2c(cc1CCC(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1
InChIKey: LXLGZKRGTAWWOQ-OXJNMPFZSA-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 by by luminescence based assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 503.57, ALogP 7.39, HBA 5, HBD 2, PSA 76.38, QED 0.35
Compound (SMILES): O=C1Nc2ccc(OCc3ccc(F)cc3)cc2C1=O
InChIKey: LXSPQCBMRKHBMQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 = 234600 nM (pChEMBL 3.630000114440918)
Descriptors: MW 271.25, ALogP 2.54, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F.Cl.Cl
InChIKey: RULLUFJEKCEXEH-WUMQWIPTSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha (unknown origin) expressed in Sf9 insect cells using Biotin-SGRARTSSFAEPG as substrate after 30 mins by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.53, ALogP 2.45, HBA 7, HBD 4, PSA 129.65, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OC(C)C)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: BDMWGAICCZRFED-YTTGMZPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Bcl2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 781.67, ALogP 6.42, HBA 10, HBD 2, PSA 175.94, QED 0.1
Compound (SMILES): COCC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: PFMHKGCDXQRPJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 521.65, ALogP 2.8, HBA 9, HBD 2, PSA 108.5, QED 0.38
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)[O-])C[N@@+]3(C)CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: BXOSGYRJKCYDLH-YAYCEGLDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta6 (unknown origin) by radioligand binding assay
Measurement: Ki = 0.1072 nM (pChEMBL 9.970000267028809)
Descriptors: MW 501.68, ALogP 3.57, HBA 6, HBD 1, PSA 82.87, QED 0.45
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(Br)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: TXRLPQZHHXZMTH-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 533.47, ALogP 2.44, HBA 7, HBD 3, PSA 124.16, QED 0.43
Compound (SMILES): O=C(O)c1cccc(NCc2ccc(OCc3ccc(F)c(F)c3)cc2)c1
InChIKey: WYYWNDHCORNDOD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 369.37, ALogP 4.85, HBA 3, HBD 2, PSA 58.56, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cc(O)ccc2Cl)CC1
InChIKey: JMFWSJUVNDZVQP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 378.25, ALogP 4.43, HBA 3, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cc(Cl)cn2ccnc12
InChIKey: GJKKYLAFWKQEDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5-HT3 receptor (unknown origin)
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 304.78, ALogP 1.81, HBA 4, HBD 1, PSA 49.64, QED 0.92
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)c1ccccc1
InChIKey: DTWGCZFOIDPBJH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.56, ALogP 2.74, HBA 8, HBD 3, PSA 146.16, QED 0.28
Compound (SMILES): Cc1cc(-c2c(NC(=O)CC(C)(C)C)nn3cccnc23)ccc1F
InChIKey: PYEHYDKNUGOGSB-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 340.4, ALogP 4.22, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): C[C@@H]1CN(c2c(Cl)cnc3cc(S(C)(=O)=O)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: NJKFVEQTPBDCKB-HIFRSBDPSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 557, ALogP 3.41, HBA 8, HBD 0, PSA 101.29, QED 0.49
Compound (SMILES): COc1cc(NC(=O)N2CCN(CCO)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
InChIKey: JZCIRSHLQAWPRJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) cytoplasmic domain expressed in baculovirus expression system using srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 555.04, ALogP 3.73, HBA 9, HBD 5, PSA 143.98, QED 0.27
Compound (SMILES): O=c1[nH]c(CNCCO)c(I)c(=O)[nH]1
InChIKey: YYCABDGVMCZHSK-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 311.08, ALogP -1.25, HBA 4, HBD 4, PSA 97.98, QED 0.41
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIKey: XIKOUZAURDUGPE-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 453.92, ALogP 3.75, HBA 7, HBD 2, PSA 116.23, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: GZWMNDQSIRUJOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4042.3 nM (pChEMBL 5.389999866485596)
Descriptors: MW 409.77, ALogP 3.36, HBA 4, HBD 4, PSA 121.52, QED 0.58
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2c(c1)CCN(C(=O)c1ccc(Br)cc1)C2
InChIKey: VFSOQQVDAIJQES-MHZLTWQESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 548.48, ALogP 3.8, HBA 4, HBD 2, PSA 72.88, QED 0.49
Compound (SMILES): O=C(c1ccc2ccccc2c1)n1nc(OCCCN2CCCCC2)c2ccccc21
InChIKey: HGHKJJKBOAWWGM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman's assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 5.13, HBA 5, HBD 0, PSA 47.36, QED 0.41
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(OC)c1C(N)=O
InChIKey: LRSOQWKCWLRMRR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 474.61, ALogP 4.37, HBA 6, HBD 1, PSA 80.92, QED 0.55
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccc(OCc3ccccc3)cc2)n[nH]1
InChIKey: TXTMTDCIEINMGB-LQKURTRISA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi5 cells using L-leucine 7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence microplate reader method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 435.49, ALogP 4.9, HBA 4, HBD 3, PSA 95.16, QED 0.25
Compound (SMILES): CN1CCC(Nc2cccc3ccc(-c4nnc5c6c(cnn45)N(C)CCO6)nc23)CC1
InChIKey: RLPRIAUIJLQFJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 430.52, ALogP 2.67, HBA 9, HBD 1, PSA 83.71, QED 0.53
Compound (SMILES): Cc1sc(N)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: KLVPAOMLKHDXNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 5129 nM (pChEMBL 5.289999961853027)
Descriptors: MW 369.47, ALogP 3.89, HBA 6, HBD 1, PSA 77.98, QED 0.59
Compound (SMILES): Clc1ccc(/C(=C\c2ccccc2)Cn2ccnn2)cc1
InChIKey: FSGDAGLVDVZJRO-VBKFSLOCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 using DBF as substrate measured after 1 hr by fluorescence assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 295.77, ALogP 4.17, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCSC1
InChIKey: AEJMOSGROBUGEO-SNVBAGLBSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B catalytic domain (10 to 487 residues) (unknown origin) using 3H-cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 362.46, ALogP 1.57, HBA 7, HBD 2, PSA 95.91, QED 0.86
Compound (SMILES): N#CN1CCC(=CC(=O)Nc2ccc3ncsc3c2)C1
InChIKey: DHKVGZNLTTUFQA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.34, ALogP 2.35, HBA 5, HBD 1, PSA 69.02, QED 0.68
Compound (SMILES): COC(=O)c1c(NC(=O)N2CCOCC2)sc2c1CCCC2
InChIKey: IDCGVEDNHURSIS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.4, ALogP 2.28, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): C#Cc1cccc2c(=O)cc(CN)oc12.Cl
InChIKey: NALWKAXPGZNXHR-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 199.21, ALogP 1.23, HBA 3, HBD 1, PSA 56.23, QED 0.7
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3ccc(OC)c(OC)c3)cc2c1NCCCn1ccnc1
InChIKey: QXGMWQDWDIGCJG-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 4.79, HBA 8, HBD 1, PSA 87.5, QED 0.27
Compound (SMILES): Cc1nc(Cl)cc(Nc2nc3ncn(-c4c(C)cccc4Cl)c(=O)c3s2)n1
InChIKey: DCBOMODCJOGCDE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in acetylcholine-induced channel current at -90 mV holding potential preincubated for 2 mins followed by co-application with acetylcholine for 10 secs by two-electrode voltage clamp method
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 419.3, ALogP 4.3, HBA 8, HBD 1, PSA 85.59, QED 0.5
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCCNc3cccc(-c4nnn[nH]4)c3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WPEDLKNYCYINGF-WYELYAFUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 655.93, ALogP 8.44, HBA 7, HBD 2, PSA 109.86, QED 0.18
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1F
InChIKey: KNYZEGFDNOILKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 393.86, ALogP 4.56, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): CN(C(=O)c1c(F)cccc1Cl)c1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: ANQQASAQAGDOCR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 expressed in HEK293 cells assessed as reduction in resiquimod-induced NFkappaB production at 1.5 to 5 uM incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 491.79, ALogP 7.59, HBA 2, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3cc(Cl)c(OC)cc3OC)cc2)nc2ccccc21
InChIKey: CIEAJZWSESCRGI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 478.98, ALogP 6.16, HBA 5, HBD 2, PSA 77.41, QED 0.32
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccc4c3)cc2N1C1CC1
InChIKey: YAWXPDKBKLGHRG-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 3.79, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): OC(c1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1)C1CCCC1
InChIKey: LJPGFWXYBPREBX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 402.93, ALogP 6.55, HBA 3, HBD 1, PSA 37.53, QED 0.42
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2CC(=O)O)c1=O
InChIKey: YNWRONOBZQDNSK-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 410.47, ALogP 0.64, HBA 7, HBD 2, PSA 110.56, QED 0.68
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIKey: BBMWLGAGAZHJLT-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 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 476.52, ALogP 3.52, HBA 7, HBD 1, PSA 107.19, QED 0.6
Compound (SMILES): Cn1cc(C2CCNCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: JDKCHSZISYSFFH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.47, ALogP 1.87, HBA 5, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): N#CN1CC[C@@H](N2CCN(c3ccc4c(c3)NC(=O)CO4)S2(=O)=O)C1
InChIKey: RALMEYSJTAZHGG-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 363.4, ALogP -0.06, HBA 6, HBD 1, PSA 105.98, QED 0.74
Compound (SMILES): Cc1c(NC(=O)c2noc3c2CCCc2cc(CC(C)C)ccc2-3)c(=O)n(-c2ccccc2Cl)n1C
InChIKey: WPCHBYTXXCAHQU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 505.02, ALogP 5.73, HBA 6, HBD 1, PSA 82.06, QED 0.38
Compound (SMILES): Oc1cc(-c2ncc(-c3ccc(Oc4ccccc4)cc3)o2)cc(Br)c1O
InChIKey: XKJMYTHWQZTILT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-fused PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins by spectrophotometric method
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 424.25, ALogP 5.97, HBA 5, HBD 2, PSA 75.72, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N[C@H]1C[C@H]1c1ccccc1
InChIKey: FPVGSKXEQWTCIY-GJZGRUSLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.76, ALogP 4.02, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CC(C)Cn1cc(NC(=O)NCCN2CCC(C)CC2)c2ccccc2c1=O
InChIKey: XUIIAUMDQAFUIB-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 384.52, ALogP 3.51, HBA 4, HBD 2, PSA 66.37, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)OCc1cc(OC[C@@H]2CCCN2)no1.O=C(O)C(F)(F)F
InChIKey: NEWFJTYYTBSZQW-ZOWNYOTGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 317.35, ALogP 2.55, HBA 6, HBD 2, PSA 85.62, QED 0.85
Compound (SMILES): CC(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: SRLLLNKNHJFUFS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (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 = 100 nM (pChEMBL 7)
Descriptors: MW 468.59, ALogP 1.67, HBA 10, HBD 2, PSA 122.39, QED 0.58
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(C(Cc3c[nH]c4ccccc34)C(=O)O)C2=O)ccc1OCc1ccc(C)cc1
InChIKey: ISAJPADGXFQHAU-VYYCAZPPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant GST-tagged PTP1B expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 558.68, ALogP 5.96, HBA 6, HBD 2, PSA 91.86, QED 0.19
Compound (SMILES): Nc1nc(N/N=C/c2ccc[nH]2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AOQSILHFKQNLII-YSSHQLGOSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 374.36, ALogP -1.21, HBA 11, HBD 6, PSA 179.72, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)n1cc(CN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)nn1)C(=O)N[C@@H](C)C(N)=O
InChIKey: YDCRPOLTGQWJTN-ULJDMOLXSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells using SPKRIAKRRS as substrate in presence of SAM by fluorescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1101.24
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC
InChIKey: JLHFSQJUCUPJRM-MLISEKAPSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 hrs by luciferase assay
Measurement: EC50 = 127.3 nM (pChEMBL 6.889999866485596)
Descriptors: MW 2564.89
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)S[C@@]2(C(N)=O)C[C@H]21
InChIKey: GFKZOZZWSTUQPW-BKTGTZMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 451.89, ALogP 2.79, HBA 6, HBD 3, PSA 123.46, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CSCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=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)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: DONWXBRMOUIBRG-CDOKEHFYSA-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 = 9.04 nM (pChEMBL 8.039999961853027)
Descriptors: MW 2476.89
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc([C@H]3CC[C@H](C(=O)N4CC(F)C4)CC3)ccc2n1
InChIKey: ZIDICVKZVGYXCB-BHIYHBOVSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 514.57, ALogP 6.58, HBA 4, HBD 1, PSA 58.12, QED 0.39
Compound (SMILES): CN1CCN(c2nc(-c3cccc(O)c3)nc3[nH]cnc23)CC1
InChIKey: NIPRKUOAYBEEOE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO-A1 cells incubated for 60 mins by scintillation counting method based radioligand competitive binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 310.36, ALogP 1.48, HBA 6, HBD 2, PSA 81.17, QED 0.75
Compound (SMILES): CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1C[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: PCSOYNUQIPGXEE-DOGIUROUSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 (unknown origin) expressed in human LNCAP cells assessed as reduction in [14C]-testosterone formation from [14C]-4-androstene-3,17-dione measured after 1 hr
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 610.78, ALogP 5.74, HBA 5, HBD 1, PSA 77.92, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2ccccc2F)nn1
InChIKey: QKTKDJIEUPRNOB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (696 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 547.95, ALogP 5.65, HBA 8, HBD 2, PSA 106.85, QED 0.23
Compound (SMILES): COc1cc(OC)c2nnc3c(c(-c4cccc(C(N)=O)c4)nn3C)c2c1
InChIKey: MKSBVDYUKXDGHY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal His-tagged PDE10A2 expressed in HEK293 cells using cAMP as substrate measured after 60 mins
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 363.38, ALogP 2.3, HBA 7, HBD 1, PSA 105.15, QED 0.6
Compound (SMILES): O=C(Nc1cccnc1)c1ccccc1OCc1ccccc1OCCCCCl
InChIKey: KHBZFUWUTYHGBO-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TLC or HPLC method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.9, ALogP 5.31, HBA 4, HBD 1, PSA 60.45, QED 0.36
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3ccc(N)cc3)cc2)ccc1N
InChIKey: HAXGKFMASQBUNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF V600E mutant catalytic domain (416 to 766 residues) expressed in baculovirus expression system using human His6-tagged MEK1 (K97R) as substrate preincubated for 20 mins followed by [33P-gamma]ATP addition and measured after 2 hrs by filter-binding assay
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 376.42, ALogP 3.26, HBA 5, HBD 4, PSA 119.47, QED 0.51
Compound (SMILES): O=C(NCc1ncccc1F)c1cnn(C2CCN(CCc3nc4ccccc4[nH]3)CC2)c1
InChIKey: HYUGNWBKOFVGEL-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 = 27050 nM (pChEMBL 4.570000171661377)
Descriptors: MW 447.52, ALogP 3.1, HBA 6, HBD 2, PSA 91.73, QED 0.45
Compound (SMILES): COc1ccc(OC)c(CCN2CCc3ccc(-c4ccccc4S(N)(=O)=O)cc3C2=O)c1
InChIKey: RAYXVMJDBIKHLY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in recombinant HEK293 Tet-on cells assessed as inhibition of alpha-beta-methylene-ATP induced calcium release by fluo-4 dye based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 466.56, ALogP 3.26, HBA 5, HBD 1, PSA 98.93, QED 0.58
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)cc1
InChIKey: XLVGDYOFSMJXFL-VWGHVENMSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1776.01
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)c1ccc(O)cc1
InChIKey: SLRUANSVERBXKZ-FPNNDXFKSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 752.77, ALogP 3.72, HBA 11, HBD 6, PSA 251.11, QED 0.04
Compound (SMILES): Nc1nc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2s1
InChIKey: PQDPNDHZBXHNHP-FPYGCLRLSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELISA
Measurement: EC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 314.8, ALogP 4.43, HBA 4, HBD 1, PSA 55.98, QED 0.57
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2cnc(N)nc21)S(=O)(=O)c1ccc(N)cc1
InChIKey: KGZUGMAXJDDODX-LADGPHEKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 566.69, ALogP 1.43, HBA 10, HBD 4, PSA 182.35, QED 0.18
Compound (SMILES): CO[C@H]1C[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@](C)(C2=CO[C@H](OC)C(C)(C)C2=O)O1)[C@H]3O
InChIKey: UQWWIXZQDMFTGD-PVROYMNUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition for 30 mins and measured at 5 mins interval for 30 mins
Measurement: IC50 = 16660 nM (pChEMBL 4.78000020980835)
Descriptors: MW 410.51, ALogP 2.15, HBA 7, HBD 2, PSA 94.45, QED 0.74
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cnc(-c3ccc4ccccc4c3)nc2)C1
InChIKey: NIEGCKVNLODVJV-ZGCSUJCJSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of NO711 binding to mouse GAT1 expressed in HEK293 cell membranes assessed as residual binding preincubated for 4 hrs followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 389.46, ALogP 2.53, HBA 6, HBD 3, PSA 99.5, QED 0.44
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2ccc(N3CCNCC3)cc2)c(O)c1CC=C(C)C
InChIKey: RCRWNBIKQSFACQ-XYOKQWHBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 14840 nM (pChEMBL 4.829999923706055)
Descriptors: MW 436.55, ALogP 4.22, HBA 6, HBD 2, PSA 71.03, QED 0.37
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O.[Na+]
InChIKey: CPVKEMPANUKIKS-DQSPBIHISA-M
Target: Cyclic nucleotide-gated channel alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00195
Assay: Activation of recombinant rat CNGA2 expressed in Xenopus laevis oocyte assessed as increase in current amplitude by patch-clamp electrophysiology method
Measurement: EC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 328.22, ALogP -0.21, HBA 9, HBD 3, PSA 141.95, QED 0.61
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc2c(c1)OCO2
InChIKey: KYBJYPSPBLHSHC-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 328.35, ALogP 2.76, HBA 5, HBD 1, PSA 77.52, QED 0.8
Compound (SMILES): Cc1nnc2ccc(C(=O)NC3CN(c4ccc(OC(F)F)nc4)C3)cc2c1C
InChIKey: SXMYBZUAZDPOJD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization incubated with EC20 ACh for 140 secs and subsequent EC80 Ach addition further incubated for 120 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 399.4, ALogP 2.86, HBA 6, HBD 1, PSA 80.24, QED 0.71
Compound (SMILES): CC(C)(N)CNC(=O)c1cnccc1Nc1cc(-c2ccc(F)cc2F)nc2[nH]ccc12
InChIKey: YDOYKHYTXZRALP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 436.47, ALogP 4.11, HBA 5, HBD 4, PSA 108.72, QED 0.36
Compound (SMILES): C=CC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C(O)=C12
InChIKey: BWGGUQNJIMTEGI-FCAWPTKZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase using [1beta3H]-androstenedione as substrate measured after 15 mins in presence of NADPH by liquid scintillation counting method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 342.48, ALogP 4.78, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(Cl)c1O
InChIKey: IVLKANBOAAXBPR-DAXSKMNVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 378.63, ALogP 3.48, HBA 5, HBD 1, PSA 66.84, QED 0.8
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AAEONWJUOVATKE-BBACVFHCSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R expressed in CHO cells assessed as increase in calcium mobilization measured at 2 secs interval for 2 mins by fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 809.97, ALogP 1.4, HBA 7, HBD 11, PSA 264.32, QED 0.03
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c(F)cccc3[nH]2)n1
InChIKey: UREXYIDWOKOBHM-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 426.43, ALogP 2.53, HBA 6, HBD 3, PSA 108.73, QED 0.36
Compound (SMILES): Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O
InChIKey: LGSGQCLSKRZGPA-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at recombinant human PTHR1 expressed in pig LLC-PK1 cells assessed as increase in cAMP production measured after 20 mins by EIA
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 581.62, ALogP 3, HBA 6, HBD 2, PSA 134.4, QED 0.52
Compound (SMILES): CC(=O)NCCCC[C@](C)(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: HCXFBRGTJIVVAN-LVMZXMDTSA-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 1789.99
Compound (SMILES): COc1c(C(=O)/C=C/c2ccccc2)ccc2ccccc12
InChIKey: YXMBWLUGGYEETF-SDNWHVSQSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 288.35, ALogP 4.74, HBA 2, HBD 0, PSA 26.3, QED 0.51
Compound (SMILES): COc1ccccc1OCCNCCOC(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: HWCIMEJYTZVHOQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 377.48, ALogP 4.47, HBA 4, HBD 1, PSA 39.72, QED 0.5