lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)c1cc2cc(-c3cnn(C)c3)ccc2[nH]1)[C@@H]1CCN(C#N)C1
InChIKey: YQPLODSYXHIDPE-MRXNPFEDSA-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 348.41, ALogP 2.2, HBA 5, HBD 1, PSA 80.95, QED 0.74
Compound (SMILES): NC[C@H](Oc1n[nH]c2ccc(-c3ccccc3Cl)cc12)c1ccccc1
InChIKey: JZDOYHINLKPXOF-FQEVSTJZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based high throughput DNA gyrase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.85, ALogP 4.96, HBA 3, HBD 2, PSA 63.93, QED 0.53
Compound (SMILES): O=C(N1CCN(C(c2ccc3ccccc3c2)c2ccc3ccccc3c2)CC1)n1cccn1
InChIKey: SWIQFPNACTYACJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.55, ALogP 5.56, HBA 4, HBD 0, PSA 41.37, QED 0.36
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3C(=O)CCC3c3ccc(B(O)O)cc3)c(C3CC3)cc12
InChIKey: WXRIIPCYURGRFM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b wild-type NS5B RNA dependent RNA polymerase infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 512.35
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)c2cc(Cl)ccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: IYUFGGLKKZWJDC-QKDODKLFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 777.55, ALogP 5.36, HBA 6, HBD 4, PSA 142.7, QED 0.12
Compound (SMILES): CC1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2ccccc2)C1=O
InChIKey: WNFNIUHJXXPTHH-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.35, ALogP 2.21, HBA 4, HBD 1, PSA 90.27, QED 0.69
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1cn(CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)C2OC2C(=O)O)nn1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: ASDYDEDXCKSKAM-ZMMXUMBDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B assessed as inhibition constant using Z-Arg-Arg-AMC as substrate measured every 5 mins for 1 hr by fluorescence assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 2296.62
Compound (SMILES): COc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cc1OC
InChIKey: IPRGWYNVQSWAJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol as substrate after 30 to 60 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 468.56, ALogP 4.37, HBA 6, HBD 0, PSA 67.79, QED 0.43
Compound (SMILES): CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: VLHSFYSGWZPRBV-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of biotinylated BRC4 peptide binding to His-tagged human RAD51 expressed in Escherichia coli Rosetta(DE3) pLysS cells assessed as BRC4-RAD51 protein -protein interaction by competitive ELISA
Measurement: EC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 552.46, ALogP 7.87, HBA 3, HBD 1, PSA 65.53, QED 0.25
Compound (SMILES): COc1cc(N(C)C)ccc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: OZVVYVJNDWQWHU-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 506.55, ALogP 5.21, HBA 6, HBD 1, PSA 77.83, QED 0.47
Compound (SMILES): Cn1cc(-c2cnc(OCC(C)(C)O)c(Cl)c2)c2ccc(C(=O)NS(C)(=O)=O)cc21
InChIKey: URALEAHLURQUDY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.93, ALogP 2.73, HBA 7, HBD 2, PSA 110.52, QED 0.6
Compound (SMILES): Cc1cc(OCC2CC2)cc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: NAMQPGRPBJYCKX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 378.43, ALogP 2.55, HBA 4, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3S(=O)(=O)c2ccccc2)C1
InChIKey: AKRQIEGOSOQDKB-ZDBAVTLFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 15 mins followed by orexin-A addition and measured by FURA 2-AM dye based fluorescence assay
Measurement: Ki = 7.45 nM (pChEMBL 8.130000114440918)
Descriptors: MW 536.69, ALogP 4.76, HBA 5, HBD 1, PSA 91.06, QED 0.44
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc(C)n2)cc1
InChIKey: AHHHMSDTNCETAT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 344.46, ALogP 3.53, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): CN1CC/C=C/[C@H](OCCCN2CC(F)(F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O
InChIKey: BKBIBIVFJYFGTK-FKJXRHBNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 0.05 nM biotin-Bim by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 834.43, ALogP 4.48, HBA 9, HBD 2, PSA 131.96, QED 0.29
Compound (SMILES): N#CC[C@H]1CC[C@H](n2c(CC(=O)NCc3ccc(F)cc3)nc3cnc4[nH]ccc4c32)CC1
InChIKey: MMAFBZVPAFVVFX-RUCARUNLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1-JH1/JH2 domain (574 to 1154 residues) (unknown origin) pre-incubated before NH2-KGGEEEEYFELVKK-CO2 substrate addition and measured after 90 mins by MS analysis
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 444.51, ALogP 4.56, HBA 5, HBD 2, PSA 99.39, QED 0.46
Compound (SMILES): O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1C(F)(F)F
InChIKey: ZEDZGQIOOYKDAB-BPGUCPLFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Cal1 (unknown origin)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 501.51, ALogP 2.77, HBA 4, HBD 2, PSA 95.58, QED 0.52
Compound (SMILES): COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4cccc(F)c4)c(F)c3)c2cc1OC
InChIKey: SEVWIDTYTIKABJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 472.47, ALogP 5.12, HBA 6, HBD 1, PSA 86.75, QED 0.4
Compound (SMILES): CCN1CCC(c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: LMJQZJCJGXDLSR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human recombinant dopamine D3 receptor expressed in CHO-K1 cells incubated for 120 mins by liquid scintillation counting analysis
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 370.52, ALogP 3.64, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CCNc1c(C(=O)NCc2ccc(F)cc2)c(=O)n(O)c(=O)n1C
InChIKey: SUQSOUJGVFFHSN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.32, ALogP 0.29, HBA 7, HBD 3, PSA 105.36, QED 0.68
Compound (SMILES): S=C1Sc2ccc(Br)cc2C2=NCCCN12
InChIKey: OIPZIHODGKWSSX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.25, ALogP 3.29, HBA 3, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): Oc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2
InChIKey: UNCCELPFPUZHKQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 295.43, ALogP 3.82, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cc1ncsc1C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: NHUHYSMCRJUDGI-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 = 44060 nM (pChEMBL 4.360000133514404)
Descriptors: MW 327.47, ALogP 4.49, HBA 3, HBD 0, PSA 35.95, QED 0.65
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-])C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)cc1
InChIKey: QJAGBXWZDBQKPJ-ICQXYBJGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 652.8, ALogP 4.56, HBA 6, HBD 3, PSA 165.66, QED 0.08
Compound (SMILES): C[S+]([O-])c1ncc(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)c(F)c2O)cn1
InChIKey: UQYLLBNWOPIJPT-NSIKDUERSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 522.38, ALogP 4.12, HBA 8, HBD 1, PSA 108.26, QED 0.3
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1-c1ccc(C(=O)N2CCOCC2)cc1
InChIKey: LFXBLUZNMRJNAK-GOSISDBHSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 550.58, ALogP 6.28, HBA 6, HBD 1, PSA 76.58, QED 0.3
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)c1ccno1)C2.O=C(O)C(F)(F)F
InChIKey: YHLDSNQMUSFINY-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 498.53, ALogP 3.81, HBA 8, HBD 1, PSA 96.62, QED 0.55
Compound (SMILES): CN1[C@@H]2CC[C@H]1C/C(=N/Nc1nc(-c3ccc(Cl)c(Cl)c3)cs1)C2
InChIKey: QIMXNNVKXLHJIS-JONLFGPRSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 381.33, ALogP 5.14, HBA 5, HBD 1, PSA 40.52, QED 0.75
Compound (SMILES): Nc1n[nH]c(N2CCC(N3CCC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: RNAWZJCKLNMMPX-MRXNPFEDSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 360.89, ALogP 2.72, HBA 5, HBD 2, PSA 74.07, QED 0.88
Compound (SMILES): COc1cc(Cl)cc(C)c1Nc1nc2cccc(N(c3ccc(OC(C)C)cc3)C(C)C)c2n1C
InChIKey: ZKQIIFBQMCRXLG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125I-Tyr0]-CRF from human CRF1 receptor expressed in CHO cell membrane measured after 1.5 hrs by TopCount method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 493.05, ALogP 7.62, HBA 6, HBD 1, PSA 51.55, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1
InChIKey: XGQBFZMPKNWAPX-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.54, ALogP 4.1, HBA 8, HBD 2, PSA 101.28, QED 0.36
Compound (SMILES): CC1CN(CCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)CC(=O)N1
InChIKey: LDRWWDOZIPQKLY-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.6, ALogP 2.21, HBA 8, HBD 3, PSA 99.25, QED 0.54
Compound (SMILES): C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OC(C)(C)C)c1
InChIKey: FWQHRZXEQNUCSY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56696
Assay: Agonist activity at human KCNQ4 expressed in CHOK1 cells by whole cell patch clamp assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 441.5, ALogP 5.38, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CCN(CCOc1cc(-c2ccc(OC)nc2)cc2c(C)ncnc12)c1ncc(C(=O)NO)cn1
InChIKey: DLYOQRJYUGBDPJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 475.51, ALogP 2.82, HBA 10, HBD 2, PSA 135.48, QED 0.27
Compound (SMILES): CN1CCN(S(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4cccc(O)c43)c2)CC1
InChIKey: YAUZEVNDGXXXQG-RELWKKBWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 428.51, ALogP 1.41, HBA 6, HBD 2, PSA 102.31, QED 0.72
Compound (SMILES): O=S1(=O)NCCN1C[C@H](Nc1nonc1/C(=N/O)Nc1ccc(Br)c(F)c1)C1CC1
InChIKey: MHAQBWYMNZQLHZ-ZDUSSCGKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 504.34, ALogP 1.56, HBA 8, HBD 4, PSA 144.98, QED 0.19
Compound (SMILES): NCC[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: KQHPDWUZVRUQRE-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.37, ALogP 1.91, HBA 5, HBD 2, PSA 93.89, QED 0.86
Compound (SMILES): COc1ncc(-c2cc(OCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: WPGMPVQQAQXPTL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 559.55, ALogP 3.75, HBA 9, HBD 3, PSA 152.63, QED 0.15
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(F)cc3)nc2-c2ccc3nsnc3c2)n1
InChIKey: NYCBVTAWFSXLGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant untagged p38alpha expressed in Escherichia coli using ATF2 as substrate incubated for 60 mins in presence of [33P]-ATP by scintillation counting method
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 416.49, ALogP 5.2, HBA 6, HBD 2, PSA 79.38, QED 0.41
Compound (SMILES): Cc1cc(C(=O)N2CCC(Cc3cccc(C(N)=O)c3)C2)nc2[nH][nH]c(=O)c12
InChIKey: CTYSKYMDTZILOX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human N-terminal GST-tagged LSD1 isoform2 (158 to end residues) expressed in Escherichia coli using methylated peptide as substrate preincubated with substrate for 15 mins followed by enzyme addition and measured after 30 mins by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 379.42, ALogP 1.36, HBA 4, HBD 3, PSA 124.94, QED 0.63
Compound (SMILES): CCCOc1ccc(-c2ccc3c(C)cc(N)nc3c2)cc1CN
InChIKey: WKYWHPWEQYJUAT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 321.42, ALogP 4.04, HBA 4, HBD 2, PSA 74.16, QED 0.74
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCC(=O)[C@@H]3CCCC[C@H]32)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: UGIVXHVIZXJHDG-YGYPXORBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of human full length N-terminal His-tagged/C-terminal FLAG tagged FKBP51 expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by competitive fluorescence polarization assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 690.88, ALogP 5.8, HBA 9, HBD 0, PSA 103.84, QED 0.24
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4C[C@H](NCc5ccncc5)[C@@H](O)C4)cc3n2)cc1Cl
InChIKey: RMJBRIVDIDMARW-VXKWHMMOSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 6.76 nM (pChEMBL 8.170000076293945)
Descriptors: MW 479.97, ALogP 3.41, HBA 8, HBD 2, PSA 84.15, QED 0.42
Compound (SMILES): Clc1cccc(-n2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)c1
InChIKey: WFVVQLXHYIVTGS-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 411.86, ALogP 4.8, HBA 6, HBD 1, PSA 77.21, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)on2)cc1C
InChIKey: DGEZWOPHEMOPTB-CQSZACIVSA-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 310.36, ALogP 2.24, HBA 5, HBD 1, PSA 82.16, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)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)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)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
InChIKey: QHSGLLOHGIYRGD-MFVPJMAKSA-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 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 2424.79
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: UHMFFPSUQXYCRT-OJJQZRKESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 769.69, ALogP -0.22, HBA 7, HBD 9, PSA 264.48, QED 0.04
Compound (SMILES): COc1cnc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)ccnc2c1
InChIKey: ZMHUCZDFCJSSDO-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 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 475.48, ALogP 2.75, HBA 8, HBD 0, PSA 89.27, QED 0.58
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2ccc(Cl)cc2)O1
InChIKey: WEJDTERQTZOYSY-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5A transfected in HEK293 cells assessed as potentiation of L-glutamate-induced calcium release incubated for 10 mins by FLIPR assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 374.83, ALogP 4.66, HBA 3, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): O=C(CCSC(=S)NCc1cccnc1)c1cn(CC(F)F)c2ncccc12
InChIKey: JQMLDSFHVNUYNK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human recombinant His-tagged PKM2 expressed in Escherichia coli using PEP as substrate measured at 30 sec between 3 and 6 mins in presence of ADP/NADP by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 420.51, ALogP 4.08, HBA 6, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): O=C(NC1CC(F)(F)C1)c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: NWYHEWQGANWLFU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.41, ALogP 3.84, HBA 6, HBD 3, PSA 95.59, QED 0.48
Compound (SMILES): Cc1n[nH]c2ccnc(Nc3ccc4ncsc4c3)c12
InChIKey: LVZTVDVAZNXIHG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 281.34, ALogP 3.62, HBA 5, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3ncc(-c4cccc(CO)c4)n3n2)cc1
InChIKey: MSTOIMQGZRFMJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 3038 nM (pChEMBL 5.519999980926514)
Descriptors: MW 379.44, ALogP 2.96, HBA 6, HBD 1, PSA 84.56, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIKey: LHGCUVPUBNGERS-FVSPLASQSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 956.07, ALogP -2.72, HBA 13, HBD 14, PSA 406.34, QED 0.02
Compound (SMILES): FC(F)(F)Oc1ccc(-n2cncn2)c(-c2nnc(-c3ccc4c(c3)OC(F)(F)O4)o2)c1
InChIKey: PCBGSFFECNVIKO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.28, ALogP 4.2, HBA 9, HBD 0, PSA 97.32, QED 0.42
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCC(Oc3ccccc3)C2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: KJYBHBLDFBXQSG-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 520.99, ALogP 5.8, HBA 5, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCCCC(=O)N4)c2)cc1
InChIKey: OYFMTQQZLLISTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 476.6, ALogP 4.45, HBA 5, HBD 2, PSA 105.39, QED 0.57
Compound (SMILES): CC(=O)O[C@H]1C[C@]2(CC=C1C)[C@@H](C(=O)O)CC[C@H]2C(C)C
InChIKey: YCHHBBWGAXCKJR-IVSAIRAKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal MKHQHQHQHQHQHQQPL-tagged 11beta-HSD1 C272S mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) using cortisol as substrate measured for 1 hr in presence of NADPH by fluorescence assay
Measurement: Ki = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 294.39, ALogP 3.41, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2ccoc12
InChIKey: WPYYESQLWPTJFU-CLBAZBJRSA-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 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): Cc1c(C(=O)N2CCC(C3(C#N)CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: AWOWIBAVPXAGOB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 391.44, ALogP 1.67, HBA 7, HBD 1, PSA 112.08, QED 0.73
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)/C=C/c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: XEEUDXOCUODHOJ-ABHPZVFCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 373.43, ALogP 2.65, HBA 5, HBD 1, PSA 95.69, QED 0.75
Compound (SMILES): COc1ccc(CCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: RNHCTRZJUVCTDS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 368.43, ALogP 2.5, HBA 5, HBD 4, PSA 94.58, QED 0.46
Compound (SMILES): CCCN(c1ccccc1)c1ccc2nc(N)nc(N)c2n1
InChIKey: RDEPGVQYUOEARD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in consumption of NADPH using 9 uM DHFA as substrate
Measurement: IC50 = 1338 nM (pChEMBL 5.869999885559082)
Descriptors: MW 294.36, ALogP 2.74, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): COc1ccc2nc3sc(C(=O)Nc4ccc(C(=O)/C=C/c5cc(OC)c(OC)c(OC)c5)cc4)cc3cc2c1
InChIKey: HUGUDUNBPBOFAS-LFYBBSHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 554.62, ALogP 6.63, HBA 8, HBD 1, PSA 95.98, QED 0.16
Compound (SMILES): Cc1ccc(CN2CCC(Nc3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)s3)CC2)cc1
InChIKey: CKIUOHBAAOVIJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 508.52, ALogP 8.17, HBA 4, HBD 1, PSA 28.16, QED 0.28
Compound (SMILES): O=C1N(Cc2ccccc2)Cc2ccccc2[C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]12Cc1ccccc1
InChIKey: USQDBZLQTBWLEQ-VBTAUBHQSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 532.64, ALogP 5.49, HBA 5, HBD 1, PSA 71.36, QED 0.29
Compound (SMILES): O=S(=O)(NCc1csc2ccccc12)c1ccc(F)cc1
InChIKey: DBVAQMADMJVGRS-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 expressed in yeast cells after 46 to 48 hrs
Measurement: EC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 321.4, ALogP 3.52, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CC(=O)Nc1cccc(-n2nnc(SCC(=O)c3cc(-c4ccccc4)no3)n2)c1
InChIKey: ZSSIYCOJZBCFEO-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 420.45, ALogP 3.25, HBA 9, HBD 1, PSA 115.8, QED 0.36
Compound (SMILES): C/C=C/C(=O)Nc1ccc(CNc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1
InChIKey: PQUKVMAVTZDURV-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 457.58, ALogP 4.1, HBA 7, HBD 3, PSA 85.42, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3[C@H](C(=O)O)[C@H]2c2ccc3c(c2)OCCS3)cc1Cl
InChIKey: KVCJCZDYPFSACZ-LOSJGSFVSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]cGAMP from full length human HAQ STING expressed in Trichopulsia ni membranes preincubated for 30 mins followed by [3H]cGAMP addition and measured after 60 mins by scintillation counting method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 508.04, ALogP 6.69, HBA 4, HBD 1, PSA 66.84, QED 0.43
Compound (SMILES): CCCCn1nnc2c(Br)cccc21
InChIKey: QLWCTGRZWUAUJI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 254.13, ALogP 2.99, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): COc1nc(N)nc2c1ncn2CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIKey: YYQFMHMZQAWJSB-XZOQPEGZSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 596.71, ALogP 1.43, HBA 11, HBD 4, PSA 191.58, QED 0.16
Compound (SMILES): Cc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c1)c(-c1ccccc1)n2C
InChIKey: BVCGYHNWSJHNAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 595.63, ALogP 7.64, HBA 6, HBD 2, PSA 101.9, QED 0.21
Compound (SMILES): CN1C(=O)C(O)(CC(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: GLVCUQWRRXRKMN-UHFFFAOYSA-N
Target: Testis-specific chromodomain protein Y 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F8
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDY1 (1 to 65 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 331.37, ALogP 3.28, HBA 3, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N2CCC[C@H]2C#N)cc1
InChIKey: ZAXPUQJDDNSKSL-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 257.29, ALogP 1.77, HBA 3, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): c1ccc(COc2ccc(CCOCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2)cc1
InChIKey: UHCNDWKIQWKBPR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 494.68, ALogP 7.53, HBA 4, HBD 1, PSA 43.38, QED 0.2
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc(-c3nnn[nH]3)cc2)ccc1C(=O)O
InChIKey: QKKDRXRBYRREIN-FSJBWODESA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 429.44, ALogP 2.74, HBA 7, HBD 3, PSA 138.15, QED 0.32
Compound (SMILES): O=C(c1n[nH]c2c(Cl)cccc12)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: VEWXOEFELYWRTQ-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 5.47 nM (pChEMBL 8.260000228881836)
Descriptors: MW 407.82, ALogP 5.25, HBA 2, HBD 1, PSA 48.99, QED 0.63
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIKey: MJXDPDCFUZMYTC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human RORgammat LBD expressed in pGL4.31 transfected HEK293T cells assessed as inhibition of RORGgammat driven transcriptional activity after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 575.04, ALogP 5.1, HBA 8, HBD 1, PSA 89.19, QED 0.34
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2cccc(O)c2)CC1
InChIKey: IZWWEXYFPQMWAZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins and measured after 1 hr by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 410.51, ALogP 3.39, HBA 5, HBD 1, PSA 70.08, QED 0.71
Compound (SMILES): CCOc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIKey: NLKXGTXKRFCQBU-WZUFQYTHSA-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 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 358.21, ALogP 3.22, HBA 5, HBD 1, PSA 66.84, QED 0.84
Compound (SMILES): C[C@@H]1CC(=O)O[C@]12CC[C@@]1(C)C2=CC(=O)[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C
InChIKey: TUVXZFRJBJGPCX-IMFWRQIFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 412.57, ALogP 5.05, HBA 4, HBD 0, PSA 60.44, QED 0.52
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIKey: UIKPRYUVBQFRSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 589.78, ALogP 7.34, HBA 6, HBD 2, PSA 81.07, QED 0.15
Compound (SMILES): Cn1nnc(-c2cc(-c3ccsc3)cnc2N)n1
InChIKey: SYTWVNLAKXLKOD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 258.31, ALogP 1.58, HBA 7, HBD 1, PSA 82.51, QED 0.75
Compound (SMILES): CC1(C)CC(=O)c2c(nc3c(c(C#N)cn3Cc3ccccc3)c2-c2c(F)cccc2F)C1
InChIKey: ZKOSGFGLYIQUED-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincubated for 10 mins followed substarte addition measured after 30 mins by FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 441.48, ALogP 6.06, HBA 4, HBD 0, PSA 58.68, QED 0.39
Compound (SMILES): Nc1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c1
InChIKey: YAUDKOYRVVWRKD-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome production using L-DOPA as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 313.38, ALogP 2.37, HBA 3, HBD 1, PSA 49.57, QED 0.89
Compound (SMILES): COc1nc2sc(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)c(N)c2cc1F
InChIKey: VUWBGLPFZDLOOO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.5, ALogP 2.69, HBA 7, HBD 3, PSA 92.51, QED 0.52
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1ccc(Cl)cc1
InChIKey: CLZGDNHRVKJUHQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.94, ALogP 4.74, HBA 6, HBD 3, PSA 96.37, QED 0.43
Compound (SMILES): CNCC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
InChIKey: YNFSNSWWKPMRND-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 297.38, ALogP 2.47, HBA 3, HBD 2, PSA 50.94, QED 0.85
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: WOBYBQWVZAJYHZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.41, ALogP 2.89, HBA 6, HBD 1, PSA 83.88, QED 0.7
Compound (SMILES): CCC(=O)NCB(O)O
InChIKey: WAWWIDFTJZZHNC-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial N-terminal His-tagged TEV protease site linked TEM-1 (24 to 286 amino acids) expressed in Escherichia coli Transetta (DE3) preincubated for 10 mins followed by FC5 fluorescent substrate addition by fluorescence assay
Measurement: Ki = 36260 nM (pChEMBL 4.440000057220459)
Descriptors: MW 130.94
Compound (SMILES): Cc1c(C(=O)N2CCC(n3cccc3Cl)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: OYCXUMZLOGNTAD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 425.88, ALogP 2.45, HBA 7, HBD 1, PSA 93.22, QED 0.55
Compound (SMILES): Cc1cnc(NC(=O)C2CC2)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)CC3)cccc12
InChIKey: IMKONRLYDLGQAV-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues) expressed in insect cells using FITC-labeled C6-KKHTDDGYMPMSPGVA-NH peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 461.57, ALogP 2.86, HBA 6, HBD 3, PSA 106.25, QED 0.52