lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCN(CC#N)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: HHRITHUQYHNWER-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenate using acetylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 354.44, ALogP 0.93, HBA 7, HBD 2, PSA 94.69, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ncc(Cl)nc1OCc1cccnc1)c1cccc(Cl)c1Cl
InChIKey: HGBIIVXXEICSKN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 445.71, ALogP 4.21, HBA 6, HBD 1, PSA 94.07, QED 0.61
Compound (SMILES): C[C@H]1C(=O)N(C)c2ccc(NS(=O)(=O)c3ccccc3Cl)cc2N1C
InChIKey: RGCXKMHNDZTXOF-NSHDSACASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 379.87, ALogP 2.94, HBA 4, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)cc2Cl)c1
InChIKey: ZNZVAWPPCUFOIJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 369.8, ALogP 5.1, HBA 4, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(ccc(-c3oc4cc(O)cc(O)c4c(=O)c3CC=C(C)C)c2O)O1
InChIKey: JGWYWHQILBNHBH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 488.58, ALogP 7, HBA 6, HBD 3, PSA 100.13, QED 0.32
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CN)CC[C@@H]32)C1
InChIKey: DDOOWAPBKQDJGR-SZCYIGQKSA-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 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.58, ALogP 5.09, HBA 3, HBD 1, PSA 52.32, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3CCc4ccccc4C3)o2)cc1
InChIKey: FRLWKRTYJSBBOB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 333.39, ALogP 4.15, HBA 3, HBD 0, PSA 42.68, QED 0.72
Compound (SMILES): CC(C)C[C@H](C(=O)O)[C@@H]1CS1
InChIKey: QMGPQFXPKGIUMG-BQBZGAKWSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Irreversible inhibition of recombinant human carboxypeptidase A1 expressed in Pichia pastoris using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate measured for 600 secs by double reciprocal plot analysis
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 174.26, ALogP 1.85, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): Cn1nc(/C=C2\CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2ccccc21
InChIKey: JUQWOEUIWMGUBF-UKTHLTGXSA-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 = 183.8 nM (pChEMBL 6.739999771118164)
Descriptors: MW 372.42, ALogP 2.22, HBA 7, HBD 1, PSA 90.65, QED 0.65
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccc(N3CC4CC(C3)N4)nn2)cc1
InChIKey: LJZVEMPJGOKQGQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 335.33, ALogP 2.79, HBA 5, HBD 2, PSA 53.08, QED 0.9
Compound (SMILES): COc1cccc(/C=C/C(=O)CC(=O)/C=C/c2cccc(OC)c2OC)c1OC
InChIKey: PSEHYMJUMRDFBD-PHEQNACWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 396.44, ALogP 3.98, HBA 6, HBD 0, PSA 71.06, QED 0.45
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: YUSNPZLSMATMAX-INIZCTEOSA-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:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 548.91, ALogP 5.2, HBA 7, HBD 3, PSA 127.07, QED 0.35
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](NC(=O)[C@@H](NC(=O)c2ccc(Cn3cccn3)cc2)[C@@H](C)OC(C)(C)C)CN1C(=O)c1ccccc1
InChIKey: CTUBNTAXILQBGR-FBZFJNBBSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Binding affinity to Mycobacterium tuberculosis InhA in presence of NADH by surface plasmon resonance assay
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 588.71, ALogP 2.38, HBA 7, HBD 3, PSA 134.66, QED 0.33
Compound (SMILES): c1cnc2c(c1)CN[C@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: FGNZWWUIEKGEPN-UPVQGACJSA-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 SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
Measurement: IC50 = 2639 nM (pChEMBL 5.579999923706055)
Descriptors: MW 420.61, ALogP 2.17, HBA 6, HBD 2, PSA 56.32, QED 0.72
Compound (SMILES): CO[C@H]1Cc2ccccc2C2(CCC(NC3CCc4ccccc4CC3)CC2)O1
InChIKey: LLKJOBMNGQUGKE-VVTDDVKJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 391.56, ALogP 4.91, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3ccccc3NC(=O)c3nsc4ccccc34)c2c1
InChIKey: PHJRKAVKJCTJMS-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.55, ALogP 5.01, HBA 5, HBD 3, PSA 96.11, QED 0.31
Compound (SMILES): COc1cc(C(=O)C(CCCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C
InChIKey: DMZSLZUGXDWLMX-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated followed by LPA addition by Fura-2-AM dye based fluorescence assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 460.57, ALogP 5.7, HBA 4, HBD 1, PSA 72.83, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)N1C[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CCCC[C@@H]1c1nn[nH]n1
InChIKey: ADUCXORFAZLUAN-NNMXDRDESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of fluorescent labelled Nrf2 peptide ligand binding to human Keap1 (321 to 609 residues) expressed in Escherichia coli BL21 DE3 pLysS incubated for 1 hr by fluorescence polarisation assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 470.53, ALogP 2.9, HBA 6, HBD 1, PSA 112.15, QED 0.59
Compound (SMILES): CCNCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: VDGNRINZFOHNLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 421.52, ALogP 0.66, HBA 6, HBD 4, PSA 130.75, QED 0.42
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCCC(C)(C)O)c3O)O2)cc(OC)c1O
InChIKey: FKCQEGKMRGVTSE-FWAYRLMKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measured after 30 mins by spectrometric method
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 486.56, ALogP 4.96, HBA 8, HBD 4, PSA 125.68, QED 0.37
Compound (SMILES): Cn1c(C(=O)N[C@H]2Cc3ccccc3[C@@H]2NC(=O)c2cnccc2N)cc2ccccc21
InChIKey: WSPYOEVFMHNHCT-REWPJTCUSA-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 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 425.49, ALogP 2.98, HBA 5, HBD 3, PSA 102.04, QED 0.47
Compound (SMILES): COc1cc(N2C(=O)/C(=C\c3ccccc3)C2(C(=O)NC2CCCCC2)c2ccc(F)cc2)cc(OC)c1OC
InChIKey: JHNNBYXINAXECZ-NLRVBDNBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 544.62, ALogP 5.63, HBA 5, HBD 1, PSA 77.1, QED 0.29
Compound (SMILES): COc1ccc(N)cc1-c1cnc(N)c(C(=O)c2cccnc2)n1
InChIKey: WJYWQSXTQZIHBX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate by ATP regenerative NADH consuming assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 321.34, ALogP 1.94, HBA 7, HBD 2, PSA 117.01, QED 0.56
Compound (SMILES): N#Cc1c(Oc2cc(F)cc(Cl)c2)ccc2c1C(O)C(F)(F)S2(=O)=O
InChIKey: JDUPIUFRVRIPBS-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 389.74, ALogP 3.56, HBA 5, HBD 1, PSA 87.39, QED 0.85
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: DYQCALXAUPNZMM-IAGOWNOFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP derived polypeptide harboring Lys-Met/Asn-Leu mutation as substrate by FRET assay
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 495.36, ALogP 3.34, HBA 7, HBD 2, PSA 111.72, QED 0.62
Compound (SMILES): COc1cccc(-c2cc(NC(=O)c3cn(C(C)=O)c4ccccc34)cc(C(=O)O)c2)c1
InChIKey: SGVSTVDJEXNVNB-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 428.44, ALogP 4.93, HBA 5, HBD 2, PSA 97.63, QED 0.47
Compound (SMILES): CCn1c(-c2ccccc2)nc2c(NC3CCCC3)ncnc21
InChIKey: PLUSMKBFRWKXFD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 307.4, ALogP 3.87, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): CCCCCCCCCCOc1cccc(C(=O)NO)c1
InChIKey: LCUTVJMKZFFLNR-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 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 293.41, ALogP 4.33, HBA 3, HBD 2, PSA 58.56, QED 0.36
Compound (SMILES): CCn1c(=O)n(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3C)c2ccccc21
InChIKey: MZRKHUUDDHJVHS-KBPBESRZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 receptor (unknown origin)
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.42, ALogP 2.01, HBA 5, HBD 1, PSA 59.27, QED 0.92
Compound (SMILES): O=C1NC(=O)/C(=C/C=C/c2ccccc2)S1
InChIKey: XABHYXPBBJGVRA-DODKFZKMSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.28, ALogP 2.57, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): Cc1cc(Oc2ccc(C(=O)O)c(OCc3ccccc3)n2)cc(C)c1Cl
InChIKey: AQHLKTAXSUKFMQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-BAK binding to MCL1 (172 to 327 residues) (unknown origin) by fluorescence polarization assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 383.83, ALogP 5.42, HBA 4, HBD 1, PSA 68.65, QED 0.61
Compound (SMILES): C#CCN(CCCCCNc1nc(N)n2nc(-c3ccco3)nc2n1)C(=O)c1ccc(S(=O)(=O)F)cc1
InChIKey: KGDQUCQGDCWHAI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 human A2AR (1 to 316 residues) expressed in Pichia pastoris SMD1168 cell membranes incubated for 0.5 hrs
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 526.55, ALogP 2.38, HBA 11, HBD 2, PSA 161.61, QED 0.17
Compound (SMILES): N=c1oc2ccccc2cc1C(=O)Nc1cc(Br)ccc1NCc1cn(CCCN2C(=O)c3ccccc3C2=O)nn1
InChIKey: NAISHGIHNSCIEB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-Quencher as substrate incubated under dark condition for 90 mins by FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 626.47, ALogP 4.82, HBA 9, HBD 3, PSA 146.21, QED 0.2
Compound (SMILES): CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)OCC(F)(F)F
InChIKey: HBCVRVWVCJKFKN-KPKJPENVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Gal4-fused PPARalpha LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 659.68, ALogP 6.11, HBA 10, HBD 0, PSA 102.29, QED 0.09
Compound (SMILES): Cc1ccc(C)n1-c1ccc(CCCC(=O)O)cc1
InChIKey: CJCRLXKNLWNPRJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transactivation of human Gal4-fused RXRalpha LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 257.33, ALogP 3.5, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): COCc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1
InChIKey: WTCHIIHPKHSHRH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 404.47, ALogP 3.45, HBA 7, HBD 0, PSA 71.17, QED 0.52
Compound (SMILES): CC(=O)N(c1ccc(-c2cnn(C)c2)cc1)[C@H]1CC[C@@H](Nc2ccc(C#N)cn2)CC1
InChIKey: JNKXYDCPHHUMKG-DKXQDJALSA-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 414.51, ALogP 4.13, HBA 6, HBD 1, PSA 86.84, QED 0.68
Compound (SMILES): N#Cc1cccc(COc2ccc(NC(=O)c3ccncc3)cc2C#N)c1
InChIKey: ITZAOVKMIMWXAQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition by UV spectrophotometric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.37, ALogP 3.66, HBA 5, HBD 1, PSA 98.8, QED 0.75
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2cccnc2)CC[C@@]3(O)[C@H]1C5
InChIKey: TXGDTWJQXOTSSV-URJOCYJQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]BNtxA from mouse MOR expressed in CHO cell membranes after 90 mins by filter binding assay
Measurement: Ki = 6.91 nM (pChEMBL 8.15999984741211)
Descriptors: MW 407.47, ALogP 1.37, HBA 6, HBD 3, PSA 94.92, QED 0.7
Compound (SMILES): NCC1=C(CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CCCC1
InChIKey: HCZHUJUTBCLSTK-FTJBHMTQSA-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 CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secs
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 416.61, ALogP 4.3, HBA 4, HBD 2, PSA 54.18, QED 0.69
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4ccccc4F)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4ccccc4F)cc23)cc1
InChIKey: UODVDFHWSOHIOA-FTNJMUCTSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 664.72, ALogP 7.94, HBA 4, HBD 4, PSA 114.5, QED 0.09
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCSC(=S)N3CCCCC3)ccc12
InChIKey: ZOCBBCHDTYVHNA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Competitive inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Lineweaver-Burk plot analysis
Measurement: Ki = 37.14 nM (pChEMBL 7.429999828338623)
Descriptors: MW 391.56, ALogP 4.76, HBA 5, HBD 0, PSA 42.68, QED 0.4
Compound (SMILES): CN1C(C(=O)N/N=C/c2ccccc2O)=C(O)c2ccccc2S1(=O)=O
InChIKey: ACPCDWRTBSQDJV-VCHYOVAHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 373.39, ALogP 1.4, HBA 6, HBD 3, PSA 119.3, QED 0.55
Compound (SMILES): CCSc1c(C(=O)NCCO)cnc2ccc(OCc3ccccc3)cc12
InChIKey: JWUKGSSDSKHMHA-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.49, ALogP 3.65, HBA 5, HBD 2, PSA 71.45, QED 0.58
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC(O)CNCCO)cc2)cc1
InChIKey: DMCFXJFPALOEIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 437.52, ALogP -0.37, HBA 7, HBD 5, PSA 150.98, QED 0.28
Compound (SMILES): NS(=O)(=O)NC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
InChIKey: BFNRCVFYTIAFOT-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 392.51, ALogP 1.44, HBA 7, HBD 3, PSA 113.24, QED 0.62
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCC(=O)c3cccc(Br)c3)c2)cc1
InChIKey: GRYUVOXTCCCSCZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 in human KMS11 cells over-expressing human GLUT1 assessed as as inhibition of receptor-mediated cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 545.43, ALogP 5.96, HBA 5, HBD 0, PSA 68.73, QED 0.23
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCc2ccccc2)c(C(=O)OC)c1
InChIKey: ICQFRKCCKJETDT-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human ERRalpha ligand binding domain expressed in HEK293 cells assessed as inhibition of transcriptional activity after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 571.65, ALogP 4.54, HBA 8, HBD 3, PSA 141.29, QED 0.25
Compound (SMILES): Cc1ccc(/C(CS(=O)(=O)c2ccccc2)=N/Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DOUZUUJXQJZDQH-DARPEHSRSA-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 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 443.55, ALogP 2.93, HBA 6, HBD 2, PSA 118.69, QED 0.43
Compound (SMILES): COc1cc([C@@H](O)[C@@H](CC2Cc3ccccc3C2)Cn2ccc(CC(=O)O)c2)cc(OC)c1C
InChIKey: QJKUHFZXCZTBQE-RBJSKKJNSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated followed by LPA addition by Fura-2-AM dye based fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 463.57, ALogP 4.6, HBA 5, HBD 2, PSA 80.92, QED 0.46
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@H]1Cc1ccccc1
InChIKey: NNDPMPAUZZKJMK-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 = 1811.1 nM (pChEMBL 5.739999771118164)
Descriptors: MW 373.48, ALogP 1.33, HBA 4, HBD 1, PSA 83.71, QED 0.88
Compound (SMILES): CS(=O)(=O)CCCn1c(Cn2cc(S(C)(=O)=O)c3cc(F)ccc32)nc2cc(Cl)ccc21
InChIKey: YVUXEKGMPUITLX-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 498, ALogP 3.67, HBA 7, HBD 0, PSA 91.03, QED 0.39
Compound (SMILES): Nc1nc(NCCc2ccco2)nc2sc(-c3ccco3)nc12
InChIKey: JYTHVDBRJGGODY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 327.37, ALogP 3.18, HBA 8, HBD 2, PSA 103, QED 0.58
Compound (SMILES): COc1ccncc1C#CCN.Cl.Cl
InChIKey: PHMMINVMDKDZGQ-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 162.19, ALogP 0.4, HBA 3, HBD 1, PSA 48.14, QED 0.61
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cc(NS(C)(=O)=O)cc6[nH]ccc56)c34)n(-c3ccccc3)c(=O)c12
InChIKey: KHJNCYCXAKBENU-SFHVURJKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 593.67, ALogP 4.76, HBA 9, HBD 4, PSA 154.86, QED 0.21
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4ccc5ccccc5c4)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: PEBMCNGVTCPRRV-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 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 679.8, ALogP 6.6, HBA 9, HBD 2, PSA 114.49, QED 0.15
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCC(=O)NCCN
InChIKey: CRFYVUNXWGPOHC-GUBZILKMSA-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 308.35, ALogP -1.03, HBA 6, HBD 3, PSA 174, QED 0.31
Compound (SMILES): Brc1ccc2[nH]c(-c3cc4ccccc4[nH]3)nc2c1
InChIKey: FSPSMXCJPXMSBE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluoromone TM from recombinant human ERalpha after 2 hrs by fluorescence polarization analysis
Measurement: IC50 = 80.36 nM (pChEMBL 7.090000152587891)
Descriptors: MW 312.17, ALogP 4.47, HBA 1, HBD 2, PSA 44.47, QED 0.53
Compound (SMILES): Fc1ccc2c(Cn3ccnc3)c(-c3ccc(Cl)cc3)[nH]c2c1
InChIKey: PYPGIVSSSQYUAX-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 = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 325.77, ALogP 4.87, HBA 2, HBD 1, PSA 33.61, QED 0.57
Compound (SMILES): C#Cc1cccc(NC(=O)C2(C(=O)Nc3ccc(-c4ccc5c(=O)nc[nH]c5c4)cc3)CCC2)c1
InChIKey: AEGQTTCICHMYAC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 462.51, ALogP 4.32, HBA 4, HBD 3, PSA 103.95, QED 0.3
Compound (SMILES): COc1cc(/C=C/C(=O)c2cc(Cl)ccc2Cl)ccc1O
InChIKey: AAWGNJDAYBHOFO-QHHAFSJGSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 323.17, ALogP 4.6, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2cc(O)ccc21
InChIKey: DNWJNIUCMGAJQI-PGJZWCTDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 471.6, ALogP 6.27, HBA 5, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): O=C(O)[C@@H]1CS[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZRDARTYKDDLPDI-RBBKRZOGSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 423.92, ALogP 5.35, HBA 3, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): O=C(O)CCNC(=O)c1cc(O)c(C(=O)NC(c2ccccc2)c2ccccc2)cn1
InChIKey: BFIOODMVCGQUEZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by LANCE assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 419.44, ALogP 2.51, HBA 5, HBD 4, PSA 128.62, QED 0.44
Compound (SMILES): CCN(c1cc2sccc2c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: HSSZJJJBEMDIKW-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.61, ALogP 4.45, HBA 5, HBD 2, PSA 74.43, QED 0.58
Compound (SMILES): Cc1cc(C2Nc3ccccc3C(=O)N2C)cc2cc(-c3cccs3)c(=O)oc12
InChIKey: RPVJSBOBODJWGA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assay
Measurement: EC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 402.48, ALogP 5.03, HBA 5, HBD 1, PSA 62.55, QED 0.48
Compound (SMILES): CN(C)c1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(Cl)cc3)OC2=O)cc1
InChIKey: JOBSWTWSOLMKSR-GZTJUZNOSA-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 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 415.87, ALogP 3.32, HBA 6, HBD 1, PSA 76.07, QED 0.58
Compound (SMILES): COc1ccc2c(OCc3nnc4sc(-c5cscn5)nn34)ccnc2c1
InChIKey: WFEBIAGFKUILTJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET using KKKSPGEYVNIEFG as substrate preincubated for 20 mins followed by [gamma-33P]ATP addition and measured after 2 hrs by filter-binding assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 396.46, ALogP 3.45, HBA 10, HBD 0, PSA 87.32, QED 0.45
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: WXCKEBVXHYBOCL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 363.39, ALogP 3.84, HBA 3, HBD 3, PSA 84.22, QED 0.6
Compound (SMILES): O=c1oc2cc(O)ccc2c(Nc2ccc(OCCN3CCCCC3)cc2)c1-c1ccc(O)cc1
InChIKey: ZVPOBVIPIFCFSS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 472.54, ALogP 5.48, HBA 7, HBD 3, PSA 95.17, QED 0.31
Compound (SMILES): Cl.NCCCCNCCCCNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCCC(=O)NO)C3=O
InChIKey: AZXVVJIOYLECRG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-His tagged HDAC1 (1 to 482 residues) expressed in Sf21 insect cells using RHK-K(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 594.71, ALogP 2.19, HBA 9, HBD 5, PSA 174.17, QED 0.07
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(C(F)F)c1)C(F)(F)F
InChIKey: YFYNWXCRDHBCSY-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 404.71, ALogP 5.5, HBA 3, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): COc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(-c2cc3ccc(O)cc3o2)c1CC=C(C)C
InChIKey: BEAVNNHJDBBFHW-SRZZPIQSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using thiocholine as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 460.61, ALogP 8.26, HBA 4, HBD 2, PSA 62.83, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3cccc(C(F)(F)F)c3)nc(Nc3ccccc3)c2c1
InChIKey: ZFBOKNPZRRHAGS-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 = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 410.36, ALogP 5.97, HBA 5, HBD 1, PSA 80.95, QED 0.33
Compound (SMILES): CC(C)(CO)[C@@H](O)C(=O)N/C=C/C(=O)OCc1ccccc1
InChIKey: MFPUBRLIWYOEIN-VFNNOXKTSA-N
Target: Pantothenate kinase, putative (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILP4
Assay: Inhibition of pantothenate kinase in Plasmodium falciparum 3D7 trophozoites using [14C]pantothenate as substrate after 15 mins by TopCount scintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 307.35, ALogP 0.74, HBA 5, HBD 3, PSA 95.86, QED 0.51
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@@H]1COC(=O)/C1=C/C[C@@H]1[C@]2(CC[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]31C)CO2
InChIKey: QEVMEDXXEZKAFO-SSGWBGPFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 480.72
Compound (SMILES): CC(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: ZGYVOPDRAPLRAG-PABOLRIOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 457.66, ALogP 6.04, HBA 3, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): CC[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)nc1)c1ccccc1
InChIKey: GMTQIBOGHFJELF-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 392.43, ALogP 4.19, HBA 4, HBD 3, PSA 97.11, QED 0.55
Compound (SMILES): O=C(O)CNC(=O)c1c(O)ccn2ccnc12
InChIKey: HBHNSMCYSQLEOL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincubated for 10 mins followed by human VBC complex addition in presence of 2-oxoglutarate by HTRF assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 235.2, ALogP -0.15, HBA 5, HBD 3, PSA 103.93, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: MRUQYXTWPXNCJI-CCSLCPDTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-PhePhe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate pretreated for 15 mins followed by substrate addition measured at 5 mins interval for 120 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 965.16, ALogP 0.26, HBA 11, HBD 8, PSA 298.18, QED 0.06
Compound (SMILES): Fc1ccc(-c2cc(-c3ccccc3)c3ncccc3n2)cc1F
InChIKey: MLUBLESREKWOGZ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human Top1B expressed in Top1B deficient Saccharomyces cerevisiae EKY3 assessed as decrease in relaxation of supercoiled pSK DNA preincubated for 15 mins followed by DNA addition and measured after 1 to 16 mins by agarose gel electrophoresis
Measurement: IC50 = 73110 nM (pChEMBL 4.139999866485596)
Descriptors: MW 318.33, ALogP 5.24, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): Cc1ccc(NCCNC(=O)c2cccc(Cl)c2)nn1
InChIKey: YHBXZVKNKVOZNR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to NT647 dye labeled recombinant human IDO1 (1 to 403 residues) by microscale thermophoresis method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 290.75, ALogP 2.28, HBA 4, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccccc1
InChIKey: CMINWSPSBRREEO-UWJYYQICSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in imatinib-resistant human SUP-B15 cells using Suc-LLVY aminoluciferin as substrate after 2 hrs by proteasome-Glo assay
Measurement: IC50 = 820.5 nM (pChEMBL 6.090000152587891)
Descriptors: MW 525.61, ALogP 1.28, HBA 6, HBD 6, PSA 165.73, QED 0.19
Compound (SMILES): O=C(c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2Cl)n1)N1CCOCC1
InChIKey: UAXXGTWFNSSDQS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.28, ALogP 4.32, HBA 4, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): Cc1cccnc1NC(=O)C(C)(C)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: AHXZQUBSHBOYQZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 414.43, ALogP 5.46, HBA 4, HBD 2, PSA 66.91, QED 0.58
Compound (SMILES): CC1(C)C(=O)N(Cc2nc3ccccc3n2CCCCO)c2ccccc21
InChIKey: XWKAPNNQJDHXIY-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 363.46, ALogP 3.63, HBA 4, HBD 1, PSA 58.36, QED 0.68
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)COC=O)CC[C@@H]32)C1
InChIKey: ZMSGAXSBKXUQKY-PUCUFLQQSA-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 402.58, ALogP 5.31, HBA 4, HBD 0, PSA 52.6, QED 0.36
Compound (SMILES): COc1ncc(-c2cc(OCC3CCCO3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: GWPDIUMFLITIDY-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 557.58, ALogP 4.23, HBA 9, HBD 2, PSA 138.55, QED 0.33
Compound (SMILES): O=S(=O)(c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C1CCC2(CCNCC2)C1
InChIKey: DYGLZLAFSPMBLS-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.5, ALogP 5.07, HBA 5, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): Oc1c(Cl)cccc1-c1cncn1Cc1cc2cc(F)ccc2[nH]1
InChIKey: ZGCYXBMXCQRSEU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as reduction in kynurenine production after 30 mins
Measurement: EC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.77, ALogP 4.58, HBA 3, HBD 2, PSA 53.84, QED 0.57
Compound (SMILES): COc1ccc(Nc2nccc(-c3sc(SCCN(C)C)nc3C)n2)c(OC)c1
InChIKey: SDOPLVMVOKIZQS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 using EAIYAAPFAKKK as substrate by ATP-Glo assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 431.59, ALogP 4.32, HBA 9, HBD 1, PSA 72.4, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(Nc3ccc(I)cc3)c3ccccc3n2)c1
InChIKey: MDZAXBHLQWLEEY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 468.25, ALogP 5.55, HBA 5, HBD 1, PSA 80.95, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCCC(=O)OCn1cc(F)c(=O)[nH]c1=O.Cl
InChIKey: PWMHSFXVDNZTSX-LINKRLRISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney CD13 using L-leucine-p-nitroanilide as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 535.57, ALogP -0.47, HBA 9, HBD 5, PSA 185.61, QED 0.16
Compound (SMILES): CC(=O)N1C(=O)/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc21
InChIKey: AISIPTVVQKNVFI-GFMRDNFCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) using Hippuryl-L-Histidyl-L-Leucine as substrate after 60 mins by colorimetric method
Measurement: IC50 = 10.67 nM (pChEMBL 7.96999979019165)
Descriptors: MW 403.46, ALogP 3.3, HBA 4, HBD 2, PSA 82, QED 0.64
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C1C(=O)NCCCCCCCC/C=C\CCCCCCCCCC(=O)N1Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: BSPQXEDSKPHORT-IWQZZHSRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from recombinant human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL after 15 mins by fluorescence polarization assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 823.3, ALogP 12.4, HBA 4, HBD 3, PSA 111.73, QED 0.16
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCN1CCN(C3CC3)CC1)[C@H]1CCCc3cccnc31)C2
InChIKey: LFAGRDZGDMHKES-IAPPQJPRSA-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 SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.68, ALogP 3.65, HBA 5, HBD 1, PSA 34.64, QED 0.65
Compound (SMILES): O=C(O)CC(NS(=O)(=O)c1ccccc1)c1ccccc1F
InChIKey: GJSPXCTUVGLXLJ-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.35, ALogP 2.32, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)cc(CCc2ccccc2)c2ncnn12
InChIKey: UEOAMHFENHDZAR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincubated for 10 mins followed by human VBC complex addition in presence of 2-oxoglutarate by HTRF assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 340.34, ALogP 1.03, HBA 6, HBD 3, PSA 116.82, QED 0.62
Compound (SMILES): CNC(=O)CN1CCN(C(=O)[C@H]2CC[C@@H](NC(=O)Cc3sc4ccccc4c3C)CC2)[C@@H](Cc2ccccc2)C1=O
InChIKey: IYXYXQDRVMICOH-GSLIJJQTSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Binding affinity to Mycobacterium tuberculosis InhA in presence of NADH by surface plasmon resonance assay
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 574.75, ALogP 3.46, HBA 5, HBD 2, PSA 98.82, QED 0.43