lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)Cn1c2cc(OC)ccc2c2ccnc(C)c21
InChIKey: RDBHSCKYWGGFIE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET-based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 284.31, ALogP 2.68, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc4c(c3)C[C@@H](C(=O)O)C4)sc2n1
InChIKey: KFKVTFVKKCAABS-HNNXBMFYSA-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 395.48, ALogP 2.96, HBA 5, HBD 3, PSA 105.31, QED 0.62
Compound (SMILES): CC(Oc1cc(/C=C2\Sc3ncc(F)cc3C2=O)c(Br)c(F)c1O)c1cnc(N)nc1
InChIKey: JZDMUOJWWUMVNB-BNNQUZSASA-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 507.32, ALogP 4.67, HBA 8, HBD 2, PSA 111.22, QED 0.49
Compound (SMILES): O=C(OC[C@H]1O[C@H](O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)O[C@@H]2COC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: MHDRUWNQMFMBPA-MLDWKAQPSA-N
Target: Anthrax toxin receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P58335
Assay: Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL21 DE3 measured after 4 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1559.14
Compound (SMILES): C[C@](O)(CN1CCc2cc(F)c(F)cc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: UPTPZDHQUUSVAL-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 391.81, ALogP 3.24, HBA 4, HBD 2, PSA 76.36, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: MXXIALCOTFXMAD-YJTWLHSUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1599.82
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cccc5cccnc45)cc3s1)CCNC2
InChIKey: GUSADJTWWBYPTB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.72, ALogP 5.45, HBA 8, HBD 3, PSA 88.17, QED 0.21
Compound (SMILES): Fc1ccc(C(CCCN2CCC(Cc3nc4cccnc4n3Cc3cccs3)CC2)c2ccc(F)cc2)cc1
InChIKey: ZPHCOCUHQHOCFQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin)
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 556.73, ALogP 7.69, HBA 5, HBD 0, PSA 33.95, QED 0.18
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: NQAMTZUVRFRJCZ-VMMYIZNOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain (696 to 1022 residues) using poly(Glu, Tyr) 4:1 substrate incubated for 60 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 533.63, ALogP 5.76, HBA 7, HBD 3, PSA 103.52, QED 0.2
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1cccs1
InChIKey: VNKHPMYYXSARFF-FCHUYYIVSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 461.59, ALogP 3.96, HBA 5, HBD 1, PSA 71, QED 0.54
Compound (SMILES): CCCCc1nc(C)c(CC(=O)OC(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: PGMIYLHRNPRORQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 516.6, ALogP 4.45, HBA 8, HBD 1, PSA 120.08, QED 0.31
Compound (SMILES): O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)c1ccccc1[N+](=O)[O-])C(=O)O
InChIKey: YCTOMRYDWOCDLM-ZDXQCDESSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 620.62, ALogP 2.2, HBA 10, HBD 4, PSA 202.33, QED 0.15
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccc(Br)cc12
InChIKey: CUNAXMDJJGWNMS-MDWZMJQESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 457.39, ALogP 5.85, HBA 4, HBD 1, PSA 41.05, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)C(Sc2cccc[n+]2[O-])c2ccccc2)cc1Cl
InChIKey: FRSJAEVDZRLKGT-UHFFFAOYSA-N
Target: Phosphatidylcholine transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKL6
Assay: Inhibition of N-terminal His-tagged human PC-TP expressed in Escherichia coli using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.89, ALogP 4.45, HBA 4, HBD 1, PSA 65.27, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: CAUKFPPYVDDRQR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.24, ALogP 1.76, HBA 7, HBD 0, PSA 65.06, QED 0.68
Compound (SMILES): COc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2OC)cnc1OC
InChIKey: CHCJNBANVVJFQC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp electrophysiology assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 627.54, ALogP 4.8, HBA 10, HBD 1, PSA 108.29, QED 0.24
Compound (SMILES): c1ccc(Oc2ccncc2-c2nn3cnnc3s2)cc1
InChIKey: ABGAWOONVPNDTR-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 295.33, ALogP 3.04, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): COc1ccc(-c2cn(-c3cc(OC(F)(F)F)ccc3-n3cncn3)nn2)cc1OC
InChIKey: OGEINWNDEQAGAV-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 >= 10000 nM (pChEMBL 5)
Descriptors: MW 432.36, ALogP 3.43, HBA 9, HBD 0, PSA 89.11, QED 0.46
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(O[C@H]4COC5(CNC5)C4)cc3)sc2n1
InChIKey: VQHOZOVCMZMAFY-QGZVFWFLSA-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 438.55, ALogP 2.67, HBA 7, HBD 3, PSA 98.5, QED 0.55
Compound (SMILES): CCOC(=O)NCCc1ccccc1
InChIKey: WXDDBYFBIIAYSM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 193.25, ALogP 1.98, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1
InChIKey: GPLSUJIVKJGVGZ-XNMGPUDCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 714.71, ALogP 4.22, HBA 9, HBD 5, PSA 213.81, QED 0.04
Compound (SMILES): Cc1n[nH]c(N)c1-c1cccc(C(N)=S)c1
InChIKey: IASDWDTVRZLSGS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.31, ALogP 1.6, HBA 3, HBD 3, PSA 80.72, QED 0.69
Compound (SMILES): CCC(c1ccc2ncccc2c1F)n1cnc2ncc(-c3ccc(C(=O)NC)c(F)c3)nc21
InChIKey: OZVMVFNGBIZIAF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 458.47, ALogP 4.68, HBA 6, HBD 1, PSA 85.59, QED 0.41
Compound (SMILES): Clc1ccc2oc(SCCN3CCCCCC3)nc2c1
InChIKey: UQKYDFLTQXRFCJ-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 membranes incubated for 150 mins by scintillation counting method
Measurement: Ki = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 310.85, ALogP 4.45, HBA 4, HBD 0, PSA 29.27, QED 0.78
Compound (SMILES): COc1ccc(OC)c(CCn2cnc3ccc(-c4ccc(N)nc4C)cc3c2=O)c1
InChIKey: LQRBEFQGUWALRR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in recombinant HEK293 Tet-on cells assessed as inhibition of alpha-beta-methylene-ATP induced calcium release by fluo-4 dye based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.48, ALogP 3.61, HBA 7, HBD 1, PSA 92.26, QED 0.52
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: UDMJZFWTHJHTRH-IKTQXJCUSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1609.82
Compound (SMILES): Cc1n[nH]c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
InChIKey: MXUJPYKOCHOAAY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescein labelled Puma-BH3 peptide from His-tagged-TEV fused human Mcl-1 incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 439.52, ALogP 6.04, HBA 3, HBD 3, PSA 91, QED 0.27
Compound (SMILES): Cc1c(C(=O)N2CC3CC(C2)N3CC(F)(F)F)cnn1-c1nc2c(ccn2C)c(=O)[nH]1
InChIKey: KNJSMJJLEZNUOA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.41, ALogP 1.22, HBA 7, HBD 1, PSA 92.05, QED 0.67
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CNC(=O)CCCCCN)c4ccccc43)CC2)CC1
InChIKey: ZUGCJUUUBNUVGL-GUOBSTCESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 466.71, ALogP 5.63, HBA 4, HBD 2, PSA 63.29, QED 0.45
Compound (SMILES): O=C1Oc2ccccc2C(=O)/C1=C\N1C(=O)/C(=C/c2ccccc2O)NC1=S
InChIKey: LWEQCTLMPMUJDU-RWNVEXOMSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human SOS1 catalytic domain (residues 564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in 50 nM SOS1-mediated GDP/GTP nucleotide exchange upon 2 uM N-terminal-GST-tagged H-Ras (1 to 166 residues) by BODIPY-FL-GDP dissociation assay
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 392.39, ALogP 2.14, HBA 6, HBD 2, PSA 95.94, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(=O)O)cc2)C3=O)c(C(=O)O)c1
InChIKey: QHHYWNMPTHJEOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 460.4, ALogP 3.14, HBA 6, HBD 3, PSA 150.31, QED 0.47
Compound (SMILES): COc1cc2c(cc1O)CC1c3cc(OC)c(OC)cc3CCN1C2
InChIKey: ZMCOANUSZBGLSK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of SKF38393-induced cAMP accumulation measured after 30 mins
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(NC(=O)c2ccccn2)c1
InChIKey: MGPQVFXVBXJKID-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in human A549 cells incubated for over night by ELISA method
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 366.81, ALogP 4.63, HBA 3, HBD 3, PSA 83.12, QED 0.63
Compound (SMILES): COc1cccc(Cn2cc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ccccc32)c1
InChIKey: UWTVTBUAJYQNJJ-DPJTZOKTSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 567.62, ALogP 1.46, HBA 11, HBD 4, PSA 178.89, QED 0.21
Compound (SMILES): Cc1c(C(=O)N2CCC(C)C(F)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: UGZQWEGQKUMWDW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 358.38, ALogP 1.34, HBA 6, HBD 1, PSA 88.29, QED 0.75
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(C)=O)C4)cc3n2)cc1Cl
InChIKey: ILMJWOBPNGTZDW-UHFFFAOYSA-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 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 414.89, ALogP 3.39, HBA 6, HBD 1, PSA 68.1, QED 0.69
Compound (SMILES): C=C(C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1)C(F)(F)F
InChIKey: DRYBQCBFGQYQGB-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 420.4, ALogP 2.49, HBA 6, HBD 1, PSA 88.29, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: SGNMWLPVJYQXSL-PIWUVVQVSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 3696.22
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3c2nnc(-c3ccccc3)o2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: QVMSRLZADTZAKV-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.56, ALogP 3.21, HBA 8, HBD 1, PSA 122.8, QED 0.46
Compound (SMILES): C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1[C@H](O)C(CO)=CC2=O
InChIKey: ZJIGIRXWBMNWPJ-PUJGGSSQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of beta5 subunit of 20S proteasome in human erythrocytes using Suc-LLVY-MCA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.49, ALogP 2.15, HBA 5, HBD 3, PSA 90.29, QED 0.52
Compound (SMILES): Cc1cc(N2CCC3(CCN(C(C)c4ccc5sc(C)nc5c4)C3)C2)cc(C)n1
InChIKey: ZQCGYMDLNUAQOS-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human full length OGA using FM-GlcNAc as substrate preincubated for 60 mins followed by substrate addition and measured after 6 hrs by fluorescence assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 406.6, ALogP 5.28, HBA 5, HBD 0, PSA 32.26, QED 0.59
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccco2)C1
InChIKey: YYBRTGMBVYRIBV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human D2S receptor expressed in CHOK1 cell membranes measured after 120 mins
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 278.36, ALogP 4.05, HBA 2, HBD 1, PSA 32.17, QED 0.78
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCc3ccc(C(=O)O)cc3)c2)ncn1
InChIKey: YIJVCYFUMAYBJO-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 378.39, ALogP 2.36, HBA 6, HBD 3, PSA 127.43, QED 0.58
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(C#N)c3F)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: XRIGOOMTYTYAKQ-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 638.64, ALogP 4.56, HBA 8, HBD 1, PSA 100.29, QED 0.28
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(Cn3ccnc3)sc21
InChIKey: ZSMAKOUUFPRLMI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.53, ALogP 2.67, HBA 8, HBD 0, PSA 71.05, QED 0.44
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2OCc2ccc(C(C)(C)C)cc2)C1
InChIKey: YKHCZEAHEFABKG-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 382.55, ALogP 3.5, HBA 4, HBD 2, PSA 44.73, QED 0.77
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1N
InChIKey: XQXXMXKIOLVKCL-DURWQBQJSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 781.77, ALogP 2.66, HBA 12, HBD 7, PSA 294.2, QED 0.02
Compound (SMILES): COc1ccc(-c2cc(OCCN(c3ncc(C(=O)NO)cn3)C(C)C)c3ncnc(C)c3c2)cn1
InChIKey: MKBSSERECOKTHX-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 489.54, ALogP 3.21, HBA 10, HBD 2, PSA 135.48, QED 0.27
Compound (SMILES): COCCCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1
InChIKey: LZWOMTNGNYIPKG-UHFFFAOYSA-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 = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 441.96, ALogP 4.8, HBA 6, HBD 0, PSA 48.23, QED 0.47
Compound (SMILES): CC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCCc4ccccn4)cc23)cc1
InChIKey: MGDDROFJVOHQDE-BJMVGYQFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of His-tagged full length human recombinant GSK3beta using [YRRAAVPPSPSLSRHSSPHQ-(pS)EDEEE] substrate and pre-incubarted for 20 mins before [gamma-33P]ATP addition and measured after 2 hrs by radiometric kinase assay
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 410.48, ALogP 4.2, HBA 4, HBD 2, PSA 87.74, QED 0.35
Compound (SMILES): COc1ccccc1/C=C1/SC(=S)N(CC(=O)c2ccccc2)C1=O
InChIKey: IOGIRNMUXGNUEP-GZTJUZNOSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine as substrate by spectrophotometric method
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.47, ALogP 3.78, HBA 5, HBD 0, PSA 46.61, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)CCCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: NLHGANXJHMXRPV-IQIYGBBESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Competitive binding affinity to CXCR4 in human SupT1 cells incubated for 40 mins by 12G5 antibody based fluorescence analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 2856.37
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCCN2CCOCC2)nn1
InChIKey: DFDUYVRHGNUQHL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human C-terminal His6-tagged ERBB2 (676 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as substrate
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 567.03, ALogP 4.18, HBA 10, HBD 2, PSA 119.32, QED 0.26
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(C(F)(F)F)c1
InChIKey: UCIXGTJJXBODLR-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 418.4, ALogP 5.31, HBA 4, HBD 1, PSA 72.2, QED 0.49
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: RVGYPNRBEJJDTH-WCLBEQPGSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1661.91
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccc4nccn4c3)cc2F)C1
InChIKey: AWMVVXDSHOIHJI-OAHLLOKOSA-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 349.37, ALogP 2.43, HBA 5, HBD 1, PSA 73.43, QED 0.74
Compound (SMILES): COc1ccccc1N1C[C@@]2(CCC[C@](C)(Cn3cnc4ccc(C#N)cc43)C2)OC1=O
InChIKey: GLPFTNJYCDPWND-DQEYMECFSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-incubated for 10 mins followed by GSK634775A addition by Fura-2 dye based FLIPR assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 430.51, ALogP 4.89, HBA 6, HBD 0, PSA 80.38, QED 0.59
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(N3CCOCC3)nc2)C1
InChIKey: WKUXQKGWJPVLSS-CYBMUJFWSA-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 301.35, ALogP 0.2, HBA 6, HBD 1, PSA 81.49, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2c(F)cccc2Cl)n(C)c1=O
InChIKey: KUGUNHHHNWFJTM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 377.81, ALogP 1.64, HBA 7, HBD 0, PSA 65.06, QED 0.68
Compound (SMILES): Cc1cccc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)c1.Cl
InChIKey: TUGCJFFLESZWMK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.57, ALogP 3.42, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cl)=N/Nc2ccc(Br)cc2)cc1
InChIKey: JYVZUYYLYBNOMS-MOSHPQCFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 925.7 nM (pChEMBL 6.03000020980835)
Descriptors: MW 431.7, ALogP 2.7, HBA 5, HBD 3, PSA 113.65, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cc(-c3ccccc3F)ccc2F)cc1
InChIKey: SAQXBNSPOWSONB-SANMLTNESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human beta5 20S constitutive proteasome using suc-LLVY-AMC as substrate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 600.69, ALogP 3.44, HBA 5, HBD 4, PSA 133.47, QED 0.25
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: BUJDRHDSUWKHNQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D3 receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 487.59, ALogP 5.77, HBA 4, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1cc2c(cc1OC)N(C)C(=O)[C@@H](C)N2C1CCCC1
InChIKey: HFSIPRRCRVMKLU-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by alphascreen assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 522.65, ALogP 4.16, HBA 7, HBD 2, PSA 94.58, QED 0.59
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(F)(F)C#N)cc21
InChIKey: BOZNSMKFKBKZKP-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.43, ALogP 4.96, HBA 4, HBD 1, PSA 61.84, QED 0.51
Compound (SMILES): COCCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: VHCGNVXMBLVYOK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.91, ALogP 2.2, HBA 6, HBD 2, PSA 83.3, QED 0.73
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O
InChIKey: WXZBMMFINXQBSK-PEOVMFHZSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 3528.15
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(OC(F)(F)F)cc3)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: RBQVWZIBIJCOOG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 6 mins followed by addition of S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 60230 nM (pChEMBL 4.21999979019165)
Descriptors: MW 489.5, ALogP 3.26, HBA 7, HBD 1, PSA 81.51, QED 0.52
Compound (SMILES): NS(=O)(=O)NCCSc1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21
InChIKey: CPQMBQRMRWSZRB-JTQLQIEISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant His-tagged IDO1 (unknown origin) expressed in Escherichia coli preincubated for 30 mins followed by substrate tryptophan addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 402.43, ALogP 0.12, HBA 8, HBD 4, PSA 155.73, QED 0.13
Compound (SMILES): O=C(c1c(O)cc(Cl)cc1Cl)N1CCC(c2ccccc2)C1
InChIKey: GWCNKPRKEOMWNL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 336.22, ALogP 4.33, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): CC(C)(O)COCC(C)(C)Nc1cc(-c2ccncc2)nc2cnccc12
InChIKey: YJSLXMMFRATRAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.47, ALogP 3.67, HBA 6, HBD 2, PSA 80.16, QED 0.66
Compound (SMILES): O=C(O)CC(Nc1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F
InChIKey: QFNNCKXRUFCTPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 363.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.89, QED 0.72
Compound (SMILES): C[C@@H](O)[C@H](N)c1nc2cc(S(F)(F)(F)(F)F)ccc2[nH]1
InChIKey: CSURBIHLCQFKIF-ANLVUFKYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 317.28, ALogP 3.6, HBA 3, HBD 3, PSA 74.93, QED 0.76
Compound (SMILES): Cc1nnc([C@]23CCCC(C)(C)[C@@H]2CC(=O)c2cc(C(C)C)c(O)c(O)c23)o1
InChIKey: UIWPJMJLUDZISA-KSFYIVLOSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.48, ALogP 4.61, HBA 6, HBD 2, PSA 96.45, QED 0.73
Compound (SMILES): COc1ccc(/N=c2/c3c4c(ccc3cc3n2CCc2cc5c(cc2-3)OCO5)OCO4)cc1
InChIKey: YDXOIOVNSAFQQF-RQZHXJHFSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1S4
Assay: Activation of XBP1 in rat IEC-6 cells assessed as transcriptional activity measured after 48 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 440.46, ALogP 4.56, HBA 7, HBD 0, PSA 63.44, QED 0.46
Compound (SMILES): CCNS(=O)(=O)c1cccc(-c2nc(N[C@H](C)C(=O)O)c3c(-c4cccc(Oc5ccc(F)cc5)c4)c(CC)sc3n2)c1
InChIKey: FCCICGZGYLPBLZ-GOSISDBHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 620.73, ALogP 6.7, HBA 8, HBD 3, PSA 130.51, QED 0.15
Compound (SMILES): Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc[nH]c(=O)c1
InChIKey: IKSJERXHAFSDMW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 3.34, HBA 5, HBD 2, PSA 86.26, QED 0.55
Compound (SMILES): O=C(CN1CCN(C(=O)[S-])CC1)NC1CCCCC1.[Na+]
InChIKey: MWRPPLUGPVWCDJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 285.41, ALogP 1.1, HBA 3, HBD 2, PSA 52.65, QED 0.76
Compound (SMILES): O=C(Nc1ccc(OCc2nc3ccccc3s2)cc1)Nc1ccccc1Cl
InChIKey: DGCBUNZRPKGEDX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils preincubated for 10 mins followed by Ca2+ ionophore A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 409.9, ALogP 6.17, HBA 4, HBD 2, PSA 63.25, QED 0.41
Compound (SMILES): COc1ccc2c(c1)CCN(CCCCc1cccnc1)CC2O
InChIKey: ZCYQYCKSXORVQC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 326.44, ALogP 3, HBA 4, HBD 1, PSA 45.59, QED 0.83
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(CO)ccc23)c1
InChIKey: UUIKGYOUGIHYCR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.46, ALogP 3.99, HBA 3, HBD 2, PSA 51.18, QED 0.62
Compound (SMILES): CCCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1
InChIKey: NVTMMIUKDSXCJO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 253.35, ALogP 2.23, HBA 3, HBD 3, PSA 77.75, QED 0.59
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccc(C(=O)NO)nc1
InChIKey: JLCBQKQIFFSMTN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using RHK-K(Ac) as substrate by homogeneous fluorescence release assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 321.34, ALogP 2.54, HBA 4, HBD 3, PSA 91.32, QED 0.51
Compound (SMILES): Cl.Cn1cc2c(nc(NN)n3nc(-c4ccco4)nc23)n1
InChIKey: NDIRIJNHWDLBRK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 270.26, ALogP 0.56, HBA 9, HBD 2, PSA 112.09, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
InChIKey: CSJYMAFXYMYNCK-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 416.89, ALogP 3.96, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): O=C(Oc1ccccc1)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: AFTQQNDZXLKERA-UHFFFAOYSA-N
Target: Protein max (SINGLE PROTEIN), Homo sapiens
UniProt: P61244
Assay: Inhibition of His6-tagged Max (160 amino acids) (unknown origin) assessed as reduction in Max/Max homodimer formation assessed as reduction in Max/Max/DNA ternary complex formation using fluorescently-tagged (FAM) E-Box-containing double-stranded oligonucleotide at by EMSA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.33, ALogP 4.09, HBA 8, HBD 1, PSA 120.39, QED 0.24
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(N)cc2)ccc1O
InChIKey: BEDGCQOUGDTXJO-YCRREMRBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 284.31, ALogP 2.63, HBA 4, HBD 3, PSA 84.58, QED 0.59
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C(N)=O
InChIKey: NHEULNLHTGCYGU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 427.55, ALogP 1.39, HBA 8, HBD 2, PSA 99.85, QED 0.74
Compound (SMILES): CCc1ccc(C[C@@H]2NC(=O)CCCSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cccs3)NC2=O)cc1
InChIKey: IRMOCXVCKHHREX-USVUHUQMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human V2 receptor expressed in HEK293 cells measured after 5 hrs by cAMP response element driven luciferase reporter gene assay
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 970.23, ALogP -0.69, HBA 12, HBD 11, PSA 320.13, QED 0.06
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: YOHTWPJWHYRYHC-CDZSUCCGSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 920.04, ALogP -4.64, HBA 12, HBD 12, PSA 372.62, QED 0.06
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(N5CCC(N)CC5)c4n3)nnc21
InChIKey: LNPQKOKBBJUSNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 416.49, ALogP 2.1, HBA 9, HBD 1, PSA 97.7, QED 0.53
Compound (SMILES): Cc1ccc(COc2cccc(C(=O)C3=C(O)CCCC3=O)c2)cc1
InChIKey: JUTMYYDCPQIHQY-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 336.39, ALogP 4.32, HBA 4, HBD 1, PSA 63.6, QED 0.65
Compound (SMILES): CN1CCN(CCCNC(=O)[C@H]2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: NGZOQZVYWJILDN-LADGPHEKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 748.1 nM (pChEMBL 6.130000114440918)
Descriptors: MW 534.08, ALogP 1.84, HBA 6, HBD 2, PSA 116.05, QED 0.5
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: POKODIXJYMRAGG-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor fused with DNA-binding domain of GAL4 expressed in AR-UAS-bla GripTite 293 cells assessed as inhibition of R1881-induced receptor activation preincubated for 30 mins followed by R1881 addition measured after 16 to 24 hrs by betalactamase reporter gene assay
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 496.39, ALogP 3.64, HBA 6, HBD 2, PSA 116.49, QED 0.59