lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O
InChIKey: HHMQHLDMDAEPGH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-GDA from Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 313.31, ALogP 2.04, HBA 5, HBD 2, PSA 87.07, QED 0.83
Compound (SMILES): Cc1cc2[nH]ncc2cc1-c1cccc2c(N)c(C(N)=O)nnc12
InChIKey: IRMJEKARXQRXOY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 318.34, ALogP 2.16, HBA 5, HBD 3, PSA 123.57, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1)c1ccccc1
InChIKey: RJJFKTXJQMGLFA-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 406.46, ALogP 3.43, HBA 4, HBD 2, PSA 92.34, QED 0.66
Compound (SMILES): N#CC[C@H](N)C(=O)O
InChIKey: BXRLWGXPSRYJDZ-VKHMYHEASA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 114.1, ALogP -0.69, HBA 3, HBD 2, PSA 87.11, QED 0.5
Compound (SMILES): O=CN1Cc2cccc3c(C4=C(c5cnc6ccccn56)C(=O)NC4=O)cn(c23)CC1N1CCCCC1
InChIKey: XJWPNLTZVLHZAW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta (unknown origin) assessed as decrease in phosphorylation of CREB at serine-129 in presence of ATP[gamma-33P] by filter binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.56, ALogP 2.64, HBA 7, HBD 1, PSA 91.95, QED 0.35
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O)c1ccccc1
InChIKey: LWCUTXUDRAOQCG-HITKSXFTSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 920.93, ALogP -1.63, HBA 13, HBD 12, PSA 371.08, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)NC(=O)CSc1cccc2ccccc12
InChIKey: UVRXMGICDWZBSS-YQTLKADXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus SN33 (H1N1) neuraminidase activity using fluorogenic substrate MU-NANA pre-incubated for 30 mins before fluorogenic substrate addition and measured after 1 hr by spectrofluorometry
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 532.58, ALogP -0.47, HBA 9, HBD 8, PSA 201.3, QED 0.12
Compound (SMILES): CCCc1ccc(C(=O)NCCCN(C)Cc2ccccc2)cc1
InChIKey: FZTAXYPIZMGGRY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 324.47, ALogP 3.89, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): C/C=C(\C)C(=O)OC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YRWUITHIBJCZEF-WLNCZYLDSA-N
Target: Delta(24)-sterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15392
Assay: Inhibition of DHCR24-mediated cholesterol biosynthesis in human HL60 cells assessed as inhibition of 2-[13C]acetate incorporation into newly synthesized cholesterol after 24 hrs GC/MS analysis
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 456.67, ALogP 6.64, HBA 4, HBD 0, PSA 52.6, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NC(C=O)CC(=O)O)[C@@H](C)O
InChIKey: JKTLLCYYWFSDDM-DPGWFPSXSA-N
Target: Caspase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P31944
Assay: Inhibition of human caspase 14 using Ac-WEHD-AMC fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 460.48, ALogP -2.27, HBA 8, HBD 7, PSA 225.22, QED 0.13
Compound (SMILES): N#Cc1cc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)N4CCc5[nH]nnc5C4)[C@@H]3C2)cc(C(=O)OC(F)(F)F)c1
InChIKey: KLTYKZYRGMOAQZ-OSYLJGHBSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rapidfire/MS-based analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 533.47, ALogP 1.94, HBA 8, HBD 2, PSA 153.54, QED 0.55
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccc4cc(C(N)=O)ccc43)nc2N1c1ccn(C)n1
InChIKey: VJEHJUWRIDMKNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 4991 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.47, ALogP 2.15, HBA 8, HBD 1, PSA 115.17, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCCCC2)cc1)c1ccc(CN2CCCC(O)C2)cc1
InChIKey: YFNXMXTXMLFSAL-YZSQISJMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10890 nM (pChEMBL 4.960000038146973)
Descriptors: MW 420.56, ALogP 3.4, HBA 5, HBD 2, PSA 68.17, QED 0.56
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn2cc(CNC(=O)NCCCN(CCCCN(CCCNC(=O)NCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)NC4CCN(CCOC(=O)c5cc(Cl)c(N)cc5OC)CC4)nn3)CCCNC(=O)NCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)NC4CCN(CCOC(=O)c5cc(Cl)c(N)cc5OC)CC4)nn3)CCCNC(=O)NCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)NC4CCN(CCOC(=O)c5cc(Cl)c(N)cc5OC)CC4)nn3)nn2)CC1
InChIKey: CIBLSTYGLTZASE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from serotonin 5-HT4 receptor in Dunkin-Hartley guinea pigs striatal nuclei membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 3810.15
Compound (SMILES): CC(C)(O)CCn1c(Cn2nc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21
InChIKey: ONOKYKSBUJAQHT-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.95, ALogP 3.05, HBA 8, HBD 1, PSA 102.9, QED 0.49
Compound (SMILES): CCC[C@H](C(=O)O)[C@@H]1CS1
InChIKey: DPJUOMZQCPAWGT-WDSKDSINSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate preincubated for 3 hrs followed by susbtrate addition measured for 15 mins at 30 secs interval
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 160.24, ALogP 1.6, HBA 2, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)cc(F)c2F)CC1
InChIKey: JRXMRVYIFBOVPU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 440.49, ALogP 3.35, HBA 4, HBD 1, PSA 69.3, QED 0.64
Compound (SMILES): Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cc1F
InChIKey: VMJJTYROZWSNFN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 406.41, ALogP 5.09, HBA 5, HBD 1, PSA 73.58, QED 0.48
Compound (SMILES): CCCCCCCCCCC(OP(=O)(O)O)OP(=O)(O)O
InChIKey: BUIOPFCBMAFVPP-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 348.27, ALogP 3.06, HBA 4, HBD 4, PSA 133.52, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WBWUFPXBZXKQCJ-SPIQOUAPSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 616.1 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1111.32
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N1C(=O)O[C@@H](CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: UYMUWOSGPSGFAU-WOHWVRMTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membranes after 2 hrs by liquid scintillation spectrometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 626.67, ALogP 1.03, HBA 8, HBD 6, PSA 209.94, QED 0.13
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Cl)cc1Cl
InChIKey: UISZEPPPNAJTCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 313.16, ALogP 0.36, HBA 4, HBD 3, PSA 109.49, QED 0.75
Compound (SMILES): O=c1[nH]c2sc(Cc3ccccc3)cc2c(=O)n1O
InChIKey: BATRIMGMBZXTOT-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of polymerase activity of recombinant HIV1 reverse polymerase assessed as reduction in extension of an 18 nucleotide DNA primer using template/primer and dNTPs incubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.3, ALogP 1.58, HBA 5, HBD 2, PSA 75.09, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: IVMDIDRARXJLRE-QFIPXVFZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 463.56, ALogP 2.54, HBA 4, HBD 1, PSA 100.78, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(Br)c1CO)C(F)F
InChIKey: GREQBABHNZHCOV-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 445.64, ALogP 4.52, HBA 4, HBD 1, PSA 63.6, QED 0.73
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)NCCOCCOCCNC(=O)NC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: BTSGSTWZHLDKNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from serotonin 5-HT4 receptor in Dunkin-Hartley guinea pigs striatal nuclei membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 855.82, ALogP 2.75, HBA 14, HBD 6, PSA 230.3, QED 0.06
Compound (SMILES): CCn1cc(NC(=O)c2ccc(COCC(F)(F)F)cc2)c(C(=O)NCC(C)C)n1
InChIKey: FHDAMASTYUGBLL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.44, ALogP 3.62, HBA 5, HBD 2, PSA 85.25, QED 0.64
Compound (SMILES): CN(C(=O)[C@@H](CC(=O)O)CC1CCOCC1)c1nc(-c2ccccc2Cl)cs1
InChIKey: MKTBFICPTYRWDG-CQSZACIVSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Displacement of [3H]ES227703 from human FFA2R expressed in CHOK1 cells after 60 mins by TopCount scintillation counting method
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.93, ALogP 4.33, HBA 5, HBD 1, PSA 79.73, QED 0.72
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccc(Cl)cc3)cc1C(C)=O)C2=O.[Br-]
InChIKey: NWLPPPGDCFIINB-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 434.94, ALogP 4.87, HBA 3, HBD 0, PSA 47.25, QED 0.41
Compound (SMILES): O=C1c2cccc3c(S(=O)(=O)N4CCCC4)ccc(c23)N1CCO
InChIKey: UQESOXMYJGOVPW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGK(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 69230 nM (pChEMBL 4.159999847412109)
Descriptors: MW 346.41, ALogP 1.58, HBA 4, HBD 1, PSA 77.92, QED 0.91
Compound (SMILES): CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)ccc2C1=O
InChIKey: AYKTXESUYKIISE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.96, ALogP 6.65, HBA 3, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3C[C@@H]4C(C(=O)OC)=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@H](C)O3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](OC)C[C@H]12
InChIKey: YPYLGRHDOPMGHC-SACIIBEWSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-Induced STAT3 activation (unknown origin) expressed in human HepG2 cells expressing pSTAT3-luciferase pre-incubated for 1 hr before IL-6 stimulation for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 808.78, ALogP -3.15, HBA 21, HBD 7, PSA 286.51, QED 0.1
Compound (SMILES): N#Cc1ccc(N[C@H]2CC[C@H](N(C(=O)NCc3ccccc3)c3ccc(-c4cccnc4)cc3)CC2)nc1
InChIKey: QQIVUNFCAOZJSD-KWQFAZJVSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 502.62, ALogP 6.15, HBA 5, HBD 2, PSA 93.94, QED 0.32
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)C(=O)NN)cc2OC(C)C)c(Cl)c1Cl
InChIKey: LKANJKYGMUDVFZ-JTQLQIEISA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosphorylase enzyme coupled spectrophotometric method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 456.33, ALogP 2.78, HBA 5, HBD 5, PSA 138.34, QED 0.25
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc(-c2ccc(OC(=O)C(C)C)cc2)cc1
InChIKey: LEOHLKOVZKUZPM-FYJGNVAPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 1992 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.46, ALogP 3.47, HBA 4, HBD 2, PSA 76.71, QED 0.28
Compound (SMILES): CSCC[C@H](N)C(=O)NCc1cccc(CNC(C)=N)c1.Cl.Cl
InChIKey: FVNBQVXNTKYIHB-UTLKBRERSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS using [3H]L-arginine as substrate preincubated for 15 mins followed by NADPH addition measured after 20 mins in presence of FMN/FAD by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.45, ALogP 1.47, HBA 4, HBD 4, PSA 91, QED 0.43
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN(CC)CC)c3ccc(OC)cc3n2)cc1
InChIKey: MGSCFPDGTQAGJG-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 408.54, ALogP 5.42, HBA 5, HBD 0, PSA 43.82, QED 0.42
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1Cl
InChIKey: SXZDEMGBLDUORL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 355.75, ALogP 4.69, HBA 4, HBD 0, PSA 39.42, QED 0.67
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(c2ccccc2F)CC1
InChIKey: FXXXYBIWOHKHNL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 478.47, ALogP 3.89, HBA 4, HBD 1, PSA 69.3, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc(Br)cc2)cc1
InChIKey: KQXLDCJHTCXEGO-HIXSDJFHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 508.42, ALogP 3.39, HBA 6, HBD 2, PSA 118.69, QED 0.37
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1ccc(=O)n(CCC(=O)N2CCN(c3ccccc3)CC2)n1
InChIKey: RVTYJKNYZNNAGJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 471.56, ALogP 2.57, HBA 6, HBD 0, PSA 78.75, QED 0.57
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)Cc3cccc(F)c3)c2=O)c1F
InChIKey: LBIXSCGDPLLTPM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 527.52, ALogP 4.17, HBA 6, HBD 1, PSA 79.25, QED 0.35
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(F)c1F
InChIKey: PVNAWYXFTDKNNE-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 495.83, ALogP 6.5, HBA 4, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: UVSRJXRAXIQADB-SEYMPETLSA-N
Target: Trypsin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35030
Assay: Competitive inhibition of recombinant human mesotrypsin using Z-GPR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1623.93
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cnc3ccccc3c2)c1
InChIKey: PQCVSTZQXFNQRE-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 329.34, ALogP 2.94, HBA 5, HBD 1, PSA 102.2, QED 0.59
Compound (SMILES): Nc1nc(NCc2ccco2)nc2sc(-c3ccco3)nc12
InChIKey: NATVMWFSRHVEGA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 4.72 nM (pChEMBL 8.329999923706055)
Descriptors: MW 313.34, ALogP 3.13, HBA 8, HBD 2, PSA 103, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: WETIXRAAEVCREL-PFKYMDEUSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to recombinant human sRANKL expressed in Escherichia coli by SPR assay
Measurement: Kd = 30910 nM (pChEMBL 4.510000228881836)
Descriptors: MW 1641.94
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN[C@@H]1N2.O=C(O)c1ccccc1O
InChIKey: IURNUQXLRLZNBM-YLAFAASESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured over 5 mins by Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 247.3, ALogP 1.41, HBA 4, HBD 3, PSA 62.39, QED 0.7
Compound (SMILES): CSc1ccc2c(c1)Sc1cc3ccccc3nc1N2CCC1CCCCN1C
InChIKey: CBPOTCMOKVQMII-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 421.64, ALogP 6.43, HBA 5, HBD 0, PSA 19.37, QED 0.45
Compound (SMILES): C/C(=N\NC(N)=S)c1cccc(C)c1
InChIKey: FJTIPXZSFGNVCS-XYOKQWHBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 1982 nM (pChEMBL 5.699999809265137)
Descriptors: MW 207.3, ALogP 1.55, HBA 2, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): Cc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(=O)n(CC(N)c2cccc(F)c2)c(=O)n1Cc1c(F)cccc1F
InChIKey: KXWUIWSCCPNHLE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells co-expressing pGL4-NFATpromoter AP-1-luc assessed as inhibition of GnRH-induced NFAT promoter activation preincubated for 1 hr followed by GnRH addition measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 608.62, ALogP 3.71, HBA 9, HBD 1, PSA 119.64, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccc(Cl)cc2)cc1
InChIKey: SFWIHNHXPKXHSQ-NJNXFGOHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 426.2 nM (pChEMBL 6.369999885559082)
Descriptors: MW 478, ALogP 3.59, HBA 6, HBD 2, PSA 118.69, QED 0.4
Compound (SMILES): O=C(O)CC(NS(=O)(=O)c1cc(F)cc(F)c1)c1ccc(Cl)cc1Cl
InChIKey: BAPCMLMBUVRKTL-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.23, ALogP 3.77, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN1CCC[C@@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: DYLXDNUFGKZZOW-SFLYRZDNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 430.55, ALogP 3.03, HBA 4, HBD 2, PSA 66.37, QED 0.67
Compound (SMILES): COc1cccc(Nc2nc(-c3cccnc3)nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc23)c1
InChIKey: HRKMLIPHCMDNJP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 492.5, ALogP 5.6, HBA 8, HBD 2, PSA 132.17, QED 0.22
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](Cc2ccccc2)C1
InChIKey: DWFOJNYGEYNYIL-QGZVFWFLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 232.3 nM (pChEMBL 6.630000114440918)
Descriptors: MW 437.54, ALogP 0.66, HBA 5, HBD 1, PSA 117.85, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(C3(O)CSC(=S)N3Cc3cccnc3)cc2)cc1
InChIKey: UDGNBGHOVACXTC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 502.6, ALogP 3.47, HBA 8, HBD 2, PSA 125.67, QED 0.28
Compound (SMILES): Cc1ccncc1-c1ccc(CN)o1.Cl.Cl
InChIKey: NYFSUUCVQJLVSH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 188.23, ALogP 2.11, HBA 3, HBD 1, PSA 52.05, QED 0.78
Compound (SMILES): CCCCC(=O)Nc1n[nH]c2nnc(-c3ccccc3)cc12
InChIKey: OMYHZHKOSKCJAJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK3alpha
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 295.35, ALogP 3.15, HBA 4, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): COc1cc2ccn(CCCCOc3cccc(NC(=O)CCCCCCC(=O)NO)c3)c2c(OC)c1OC
InChIKey: TWIPDOQQXDCJOF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged full length recombinant human HDAC1 expressed in baculovirus infected Sf9 insect cells using KI 177 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 541.65, ALogP 5.31, HBA 8, HBD 3, PSA 120.28, QED 0.12
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4ccc(O)cc4O)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4ccc(O)cc4O)cc23)cc1
InChIKey: JRCAEKOIEJMUGD-DMMXZFMDSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 692.73, ALogP 6.49, HBA 8, HBD 8, PSA 195.42, QED 0.06
Compound (SMILES): CCc1nc2c(N3CCNCC3)ccnc2n1Cc1cc(F)ccc1F
InChIKey: XGLXVIJYFNEZKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 357.41, ALogP 2.73, HBA 5, HBD 1, PSA 45.98, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(=O)oc3cc(O)ccc23)cc1
InChIKey: JAGFPSIPGFTGJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O
InChIKey: OOGZWXIAHJKVAH-UHFFFAOYSA-N
Target: Cystathionine beta-synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P35520
Assay: Inhibition of full-length GST-fused human CBS using cysteine/homocysteine as substrate assessed as decrease in H2S production preincubated for 3 mins in presence of homocysteine and lead nitrate followed by cysteine addition
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 342.44, ALogP 4.96, HBA 4, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)cc3)ccnc2cc1OCCCN1CCSCC1
InChIKey: UXZBUDYUELNJPK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 681.79, ALogP 6.44, HBA 9, HBD 2, PSA 105.26, QED 0.17
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4ccc5ccccc5c4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: LSELPFDNZMKBEE-JUSYPOQYSA-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 at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 3709.47
Compound (SMILES): Clc1ccc(-c2[nH]c3cc4c(cc3c2Cn2ccnc2)OCO4)cc1
InChIKey: ZQQMRBLNAWYAND-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using androstenedione as substrate and NADPH preincubated for 24 hrs followed by substrate addition measured after 24 hrs by ELISA
Measurement: IC50 = 2635 nM (pChEMBL 5.579999923706055)
Descriptors: MW 351.79, ALogP 4.46, HBA 4, HBD 1, PSA 52.07, QED 0.59
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(Br)ccc1-c1nnn[nH]1
InChIKey: XUBZOZYLZHVGPC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 374.2, ALogP 2.89, HBA 5, HBD 2, PSA 92.79, QED 0.73
Compound (SMILES): NCCCCN(Cc1ncccc1Cl)C[C@H]1Cc2ccccc2CN1
InChIKey: GFVPGEJCRVWXDS-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 1855 nM (pChEMBL 5.730000019073486)
Descriptors: MW 358.92, ALogP 2.99, HBA 4, HBD 2, PSA 54.18, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: DGRRNGIZMFWSTP-GGEVAVOISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 3428.77
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3c4c(nn3C)CCC4)c12
InChIKey: UTUWSIJTBRMJLU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 443.51, ALogP 4.67, HBA 8, HBD 2, PSA 106.68, QED 0.42
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccc(N4CCNCC4)nc3)cc2c1SCC
InChIKey: SIZRNVXQSLEWDX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT preincubated for 10 to 20 mins followed by Hs pp60src (2 to 16 residues) substrate addition measured after 60 mins by CPM-based fluorescence assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 452.58, ALogP 3.91, HBA 8, HBD 1, PSA 76.58, QED 0.41
Compound (SMILES): C/C(=C\CCP(=O)([O-])[O-])CO.[Na+].[Na+]
InChIKey: IZIPLFATSZSGBL-RRHCXGJISA-L
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human PBMC-derived Vgamma9Vdelta2 T cells assessed as induction of interleukin 2 stimulated cell proliferation by measuring increase in CD3 positive cells incubated for 3 days followed by 11 days incubation post compound wash out with subsequent stimulation with IL-2 every 3 days measured after 14 days by flow cytometry
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 180.14, ALogP 0.49, HBA 2, HBD 3, PSA 77.76, QED 0.43
Compound (SMILES): CC(C)(C#N)c1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
InChIKey: MKNCQBLFOVIHEN-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of biotinylated MLL-1 derived biotinylated Btn-PEG2- PEG2-S-Nva-RWRFPARPGTT-Amide binding to recombinant full length N-terminal His-tagged menin (unknown origin) expressed in Escherichia coli incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.61, ALogP 5.7, HBA 6, HBD 0, PSA 56.05, QED 0.45
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccc(Cl)cc2)C/C1=C\c1ccc(Cl)cc1
InChIKey: NAQPRTABUZMXQG-OQLLNIDSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 407.25, ALogP 3.91, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): COc1ccncc1-c1ccc(CN)s1.Cl.Cl
InChIKey: USNIXZKOXXTWET-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 220.3, ALogP 2.28, HBA 4, HBD 1, PSA 48.14, QED 0.86
Compound (SMILES): O=C(c1ccc(F)c(O)c1)c1ccc2ccc(-c3nnn[nH]3)cc2n1
InChIKey: BIVHWMJEPKUXFV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NAD measured continuously for 15 mins by fluorimetric method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 335.3, ALogP 2.49, HBA 6, HBD 2, PSA 104.65, QED 0.56
Compound (SMILES): C[C@H](O)Cc1cc2c(O)c(O)cc(O)c2c(=O)o1
InChIKey: ZARADUGOWQTXRW-YFKPBYRVSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Ra PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by spectrophotometric analysis
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 252.22, ALogP 0.83, HBA 6, HBD 4, PSA 111.13, QED 0.47
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(C(F)(F)F)cc5Cl)c4)s3)ccc2C1=O
InChIKey: XLEBZBGOJIXCLT-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 564.01, ALogP 6.54, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCc4nn[nH]n4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: NGMMYLUHCOHSOR-ZWECCWDJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 1 hr by TR-FRET assay
Measurement: EC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 444.66, ALogP 4.4, HBA 5, HBD 3, PSA 94.92, QED 0.63
Compound (SMILES): N#Cc1c(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)nc(S)nc1-c1ccc(Cl)cc1
InChIKey: ZRPQAXDLQSGNMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) assessed as decrease in Cdc25C phosphorylation at Ser216 by ELISA based spectrophotometric analysis
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 498.96, ALogP 5.39, HBA 7, HBD 3, PSA 130.57, QED 0.22
Compound (SMILES): NC(CCCCN(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1)C(=O)N1CCCC1
InChIKey: VDVNMDABYUJUBY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 479.67, ALogP 6.12, HBA 3, HBD 1, PSA 49.57, QED 0.28
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCc2ccccc2)NC1=O
InChIKey: RFOCIOUVFVGPGL-ASDGIDEWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced receptor activation
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 693.81, ALogP -1.84, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): CC(=O)NCCCNc1nc(-c2ccccn2)nc2c1CN(Cc1ccc(F)cc1)CC2
InChIKey: SCSBXLIGNPSNOL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.52, ALogP 3.17, HBA 6, HBD 2, PSA 83.04, QED 0.53
Compound (SMILES): O=C1/C(=C\c2cccc(O)c2)S/C(=N/c2ccccc2)N1Cc1ccncc1
InChIKey: BFNBJRCQWZIAEZ-NFVLHAOASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using 4-NPA as substrate after 3 mins by spectrophotometric analysis
Measurement: IC50 = 10810 nM (pChEMBL 4.96999979019165)
Descriptors: MW 387.46, ALogP 4.59, HBA 5, HBD 1, PSA 65.79, QED 0.67
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(C)cc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: HCIUKWLXWGPXBC-PWRODBHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 387.52, ALogP 2.35, HBA 4, HBD 3, PSA 93.45, QED 0.64
Compound (SMILES): O=C(O)C1CCCN(CCC=Cc2ccc(N=Nc3cccc4ccccc34)cc2)C1
InChIKey: VEKOQBBJPGAFHP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated cells with photoirradiated compound for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 413.52, ALogP 6.46, HBA 4, HBD 1, PSA 65.26, QED 0.45
Compound (SMILES): C[C@H](c1ccco1)N(C)CC(=O)N1CCC(C(N)=O)CC1
InChIKey: GTINSSLTJHHVLR-LLVKDONJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOR (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 3140 nM (pChEMBL 5.5)
Descriptors: MW 293.37, ALogP 1, HBA 4, HBD 1, PSA 79.78, QED 0.88
Compound (SMILES): O=C(Nc1ccncc1Br)OCCCCCNCc1ccccc1
InChIKey: GYKWZSDTWSSKLM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 392.3, ALogP 4.35, HBA 4, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NC)cc3)nc2N1c1ccn(C)n1
InChIKey: XFHCCTMTQFFLCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 71.55 nM (pChEMBL 7.139999866485596)
Descriptors: MW 456.53, ALogP 1.75, HBA 9, HBD 2, PSA 125.35, QED 0.57
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCC3)c2n1
InChIKey: WCFYEDNZSHMOBJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 541.58, ALogP 5.06, HBA 8, HBD 2, PSA 115.33, QED 0.32
Compound (SMILES): Cc1cc(C)cc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)c1
InChIKey: AOBKSSJSHRZRQQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 using poly (rA)/anoligo (dT)16 as template/primer assessed as inhibition of biotin-dUTP incorporation after 40 mins by Pico-Green staining based fluorescence assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 419.53, ALogP 6.74, HBA 5, HBD 2, PSA 73.63, QED 0.37
Compound (SMILES): Fc1cccc(CCn2cnc3c(N4CCNCC4)ccnc32)c1
InChIKey: RDPOSTMWDXNPEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 1298 nM (pChEMBL 5.889999866485596)
Descriptors: MW 325.39, ALogP 2.22, HBA 5, HBD 1, PSA 45.98, QED 0.8
Compound (SMILES): O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C[C@H]1COCCN1
InChIKey: IVAGGJMBSIVHFX-PXSLILGDSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 536.96, ALogP 4.78, HBA 7, HBD 1, PSA 76.46, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccccn4)CC3)cc2)cn1
InChIKey: IGPOWTGUXPTYAG-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.5, ALogP 2.75, HBA 6, HBD 1, PSA 80.12, QED 0.72