lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)c(=O)c(C(=O)Nc1ccccc1C)cn2CC(=O)NCCc1ccc(Cl)cc1
InChIKey: WNOAAGUQAIELOQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of human USP10 deubiquitinase activity using Ubiquitin 7-amino-4-carbamoylmethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.99, ALogP 4.88, HBA 4, HBD 2, PSA 80.2, QED 0.39
Compound (SMILES): CCN1C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: USIJLANLTIUTFJ-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: P70245
Assay: Inhibition of EBP in mouse Oligodendrocyte precursor cell assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 439.48, ALogP 3.76, HBA 4, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): CC#CCn1cc(C(F)(F)F)cc(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1=O
InChIKey: CSUDTWUCKLRTPT-PAVFIEEWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 440.47, ALogP 4.4, HBA 5, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): COc1cncc(-c2ccc3nc(-c4nc5c(C)cccc5[nH]4)oc3c2)c1
InChIKey: RCLIWFLYZFREPS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Scintillation Proximity Assay (PI3K-γ): [γ-33P]ATP (10 mCi/mL) and Wheat Germ Agglutinin (WGA) YSi SPA Scintillation Beads was purchased from Perkin-Elmer (Waltham, Mass.). Lipid kinase substrate, D-myo-Phosphatidylinositol 4,5-bisphosphate (PtdIns(4,5)P2)D (+)-sn-1,2-di-O-octanoylglyceryl, 3-O-phospho linked (PIP2), CAS 204858-53-7, was purchased from Echelon Biosciences (Salt Lake City, Utah). PI3Kγ (p110γ) Recombinant Human Protein was purchased from Life technology (Grand Island, N.Y.). ATP, MgCl2, DTT, EDTA, MOPS and CHAPS were purchased from Sigma-Aldrich (St. Louis, Mo.).The kinase reaction was conducted in polystyrene 384-well Greiner Bio-one white plate from Thermo Fisher Scientific in a final volume of 25 μL. Inhibitors were first diluted serially in DMSO and added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 2%. The PI3Kγ assay was carried out at room temperature in 20 mM MOPS, pH 6.7, 10 mM MgCl2, 5 mM DTT and CHAPS 0.03%. Reactions were initiated by the addition of ATP, the final reaction mixture consisted of 20 μM PIP2, 2 μM ATP, 0.5 μCi [γ-33P] ATP, 13 nM PI3Kγ. Reactions were incubated for 120 min and terminated by the addition of 40 μL SPA beads suspended in quench buffer: 163 mM potassium phosphate pH 7.8, 20% glycerol, 25 mM EDTA. The final concentration of SPA beads is 1.0 mg/mL. After the plate sealing, plates were shaken overnight at room temperature and centrifuged at 1500 rpm for 10 min, the radioactivity of the product was determined by scintillation counting on Topcount (Perkin-Elmer).
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 356.39, ALogP 4.75, HBA 5, HBD 1, PSA 76.83, QED 0.5
Compound (SMILES): Clc1ccc(Sc2nc3ccccc3[nH]2)cc1
InChIKey: FMCZFGQPWJGPBG-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 260.75, ALogP 4.37, HBA 2, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc2ccccc2[nH]1
InChIKey: IFWJDCJQEWTHSS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 361.49, ALogP 4.2, HBA 2, HBD 2, PSA 48.13, QED 0.69
Compound (SMILES): CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCC[C@@H]1NC(=O)c1cc(=O)[nH]c2cc(F)ccc12
InChIKey: AMGLRTIBLMFYRU-MSOLQXFVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 104.8 nM (pChEMBL 6.980000019073486)
Descriptors: MW 560.38, ALogP 3.85, HBA 6, HBD 4, PSA 146.23, QED 0.27
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2C[C@H](O)COc2ccccc2)cc1
InChIKey: UYIDDXCKLIHCPL-IBGZPJMESA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 388.47, ALogP 4.08, HBA 5, HBD 1, PSA 56.51, QED 0.49
Compound (SMILES): CCN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1-n1cnnc1
InChIKey: VVIQQTQLDDARAW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 443.52, ALogP 2.28, HBA 11, HBD 3, PSA 138.01, QED 0.36
Compound (SMILES): CN[C@@H]1CCCN(c2cc(F)c(Nc3cc(NC4CC4)n4ncc(C#N)c4n3)cc2-n2cnnc2)C1
InChIKey: LZMHCZKMGKARJK-QGZVFWFLSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 487.55, ALogP 2.83, HBA 11, HBD 3, PSA 124.02, QED 0.36
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)NC(c3ccccc3)c3ccccc3)c(C)c1C2=O
InChIKey: OFJCKHKVKVUVQL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 426.43, ALogP 4.18, HBA 6, HBD 1, PSA 102.41, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4ccc(C)cc4)cc4ccccc4c2-3)cc1
InChIKey: CYFOVKZNOCUXMV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 528.54, ALogP 9.48, HBA 3, HBD 1, PSA 55.76, QED 0.23
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccc(F)c2)c2nccc(Cl)c12
InChIKey: VNWWVXKNRAUMNY-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.86, ALogP 3.82, HBA 8, HBD 3, PSA 131.46, QED 0.46
Compound (SMILES): Brc1cccc(Br)c1CSc1nnc(-c2cnccn2)o1
InChIKey: HVPBXKCRKCOODF-UHFFFAOYSA-N
Target: Piezo-type mechanosensitive ion channel component 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92508
Assay: Agonist activity at human PIEZO1 overexpressing HEK293-A cells co-expressing mCherry-piezo1 assessed as induction of calcium influx by fluo-3 based real-time flow cytometric analysis
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 428.11, ALogP 4.34, HBA 6, HBD 0, PSA 64.7, QED 0.58
Compound (SMILES): CN(C)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIKey: UNYXBQCTTBKPJX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at Gq-mediated TAAR1 activation (unknown origin) expressed in HEK293 cells pretreated with coelenterazine for 30 mins followed by compound addition by BRET assay
Measurement: EC50 = 14.12 nM (pChEMBL 7.849999904632568)
Descriptors: MW 245.75, ALogP 4.07, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(=O)OC2CCCN1CCN(C(=O)c2cc3cccc(Cl)c3[nH]2)CC1
InChIKey: AYTKBBWLAUPQFX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 531.03, ALogP 3.64, HBA 6, HBD 2, PSA 111.81, QED 0.45
Compound (SMILES): NC1CCCC2(CCCCCC2)CC1
InChIKey: YNPSCZXXCMGPBB-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type influenza A virus A/Udorn/72 matrix protein 2 expressed in Xenopus laevis oocytes measured after 2 mins by two-electrode patch clamp assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 195.35, ALogP 3.62, HBA 1, HBD 1, PSA 26.02, QED 0.63
Compound (SMILES): C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc(Oc4ccccc4)c3)ccc2O1
InChIKey: CSGNTBDHMOTJSV-JPZYQRIQSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Binding affinity to human recombinant FABP5 assessed as inhibition constant measured for 1 hr by fluorescence based analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 531.61, ALogP 6.62, HBA 5, HBD 1, PSA 76.07, QED 0.26
Compound (SMILES): CCOc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1
InChIKey: ARHQOIPIJIJRJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 120.05 nM (pChEMBL 6.920000076293945)
Descriptors: MW 413.53, ALogP 4.44, HBA 5, HBD 1, PSA 57.28, QED 0.52
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCCN(CCO)CCO)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: JKCKHYRTRRSETQ-UUWRZZSWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 769.68, ALogP 5.34, HBA 12, HBD 5, PSA 179.87, QED 0.06
Compound (SMILES): CC1CN(c2ccc3c(OCCn4nc(-c5cnn(C)c5)ccc4=O)ccnc3c2)CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: RKOUKZKFCAOXCG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate incubated for 45 mins by absorbance based analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 725.79, ALogP 4.59, HBA 11, HBD 1, PSA 144.13, QED 0.23
Compound (SMILES): Cc1nc2c(cc1C(=O)N=C(N)N)CCCCC2
InChIKey: IMSSSWWECNCRJN-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 246.31, ALogP 1.07, HBA 2, HBD 2, PSA 94.36, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: NCJHVSMNJJYRSC-DIYRSXOLSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1349.46
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](n3cc(CCNC(=N)N)nn3)CN2C1=O
InChIKey: HNVXASMBDVOKKN-NEMSNPLBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1243.45
Compound (SMILES): COc1cc([C@@](O)(CCN(C)C)[C@H](c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2F)cc(OC)n1
InChIKey: PEJQWNBUKMHGGO-SVEHJYQDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 615.5, ALogP 4.93, HBA 9, HBD 1, PSA 99.06, QED 0.25
Compound (SMILES): O=C1NCCc2cccc(c2)Nc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: HWVVDXRDQZQPOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Binding affinity to N-terminal full length human MST1 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 355.79, ALogP 2.63, HBA 6, HBD 4, PSA 107.62, QED 0.49
Compound (SMILES): N#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)cc1
InChIKey: QWPDOAPBJDUXDW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of DHT induced androgen receptor transcription in human LNCaP cells cotransfected with PSA-luc and renilla plasmid incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.49, ALogP 3.95, HBA 4, HBD 1, PSA 90.27, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: ZTBGCXPGOTVOBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 582.5, ALogP 3.03, HBA 6, HBD 3, PSA 146.87, QED 0.32
Compound (SMILES): Cc1ccccc1NC(=O)Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O
InChIKey: IRSAAMPSUYITFF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 396.45, ALogP 3.92, HBA 5, HBD 1, PSA 76.88, QED 0.55
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(N(C[C@@H](N)C3CCC3)C(=O)[C@@H]3C[C@H]3c3ccncn3)cc2)cc1
InChIKey: XHPQYGNRTQTQNA-ZONZVBGPSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 470.62, ALogP 5.19, HBA 5, HBD 1, PSA 81.34, QED 0.47
Compound (SMILES): CCN(CC)c1ccc2nc3c4cc(OCC(=O)NCCOCCOCCOCCOc5ccc(-c6cc7ccccc7c7c6OP(=O)(O)Oc6c(-c8ccc(OC)cc8)cc8ccccc8c6-7)cc5)ccc4c(=O)cc-3oc2c1
InChIKey: WRRZZRKWKXGBOQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1096.14
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NCCN3CCOCC3)cc1C2=O
InChIKey: XMYHLKTVQJPHBO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 87.44 nM (pChEMBL 7.059999942779541)
Descriptors: MW 375.41, ALogP 0.88, HBA 8, HBD 1, PSA 101.74, QED 0.72
Compound (SMILES): Cc1ccc2c(c1Br)OCC=C2c1c[nH]cn1
InChIKey: ATQVVXYXOQMEIG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 = 104.1 nM (pChEMBL 6.980000019073486)
Descriptors: MW 291.15, ALogP 3.3, HBA 2, HBD 1, PSA 37.91, QED 0.88
Compound (SMILES): Cc1cc(=O)oc2cc(NCc3cc(I)cc(I)c3O)ccc12
InChIKey: XRPSNNUJFUPLBC-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Reversible binding affinity to human serum albumin
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 533.1, ALogP 4.63, HBA 4, HBD 2, PSA 62.47, QED 0.38
Compound (SMILES): O=C(COc1ccc(C(F)(F)F)cc1)c1ccc(O)cc1
InChIKey: KWJMOECVMVDVPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 296.24, ALogP 3.67, HBA 3, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(-n3cc(CCn4nc5c(Br)c(Br)c(Br)c(Br)c5n4)nn3)cc2)CCOCC1
InChIKey: GIYQLEBAYIFBEL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Ac-PLG-[2-mercapto-4-methyl pentanoyl]-LG-OC2H5 as chromogenic substrate measured every 1 min for 30 mins by DTNB based absorbance assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 813.12, ALogP 4.13, HBA 11, HBD 2, PSA 154.12, QED 0.12
Compound (SMILES): O=C(Nc1cc(O)ccc1O)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIKey: ZFBIQHNINCPQPT-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-synuclein (unknown origin) aggregation inhibition ratio by measuring relative fluorescence intensity measured after 3 days by ThT F1 based assay relative to control
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 374.19, ALogP 3.5, HBA 4, HBD 4, PSA 98.24, QED 0.42
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1ccccc1C(F)F
InChIKey: UPDPTTNKFIABQT-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.73, ALogP 3.51, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): O=C(c1ccc(Nc2cc(-c3ccc4nnn(C5CCCCC5)c4c3)ccn2)nc1)N1CCOCC1
InChIKey: JRDXBFKOJWSWAB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 13.24 nM (pChEMBL 7.880000114440918)
Descriptors: MW 483.58, ALogP 4.61, HBA 8, HBD 1, PSA 98.06, QED 0.44
Compound (SMILES): COCc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)(C)C)nn1
InChIKey: KNYWAKZMVVONRX-FXSWLTOZSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 562.67, ALogP 1.85, HBA 8, HBD 3, PSA 152.67, QED 0.34
Compound (SMILES): Nc1n[nH]c(=O)c2c1c(-c1ccc3c(c1)CCN3C(=O)Cc1cccc(OC(F)(F)F)c1)nn2CC(F)F
InChIKey: AYNXRCFZIYJHIB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 534.45, ALogP 3.66, HBA 7, HBD 2, PSA 119.13, QED 0.36
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H](CN4CCC4)C(C)C)n(C)n3)n2)c1
InChIKey: VXYTXSCFJZRDPK-JOCHJYFZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.59, ALogP 3.7, HBA 7, HBD 2, PSA 87.97, QED 0.55
Compound (SMILES): COc1cc(C)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: FHXGOISFFVBAEA-OIVIFXHFSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 540.7, ALogP 4.87, HBA 5, HBD 3, PSA 113.96, QED 0.41
Compound (SMILES): O=C(c1cc(O)c(O)c(O)c1)N1Cc2c(O)cc(O)cc2CC1c1cc(O)c(O)c(O)c1
InChIKey: KAZTZWJRACUQJK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using KISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by UFLC-based fluorimetric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.39, ALogP 2.27, HBA 9, HBD 8, PSA 182.15, QED 0.28
Compound (SMILES): Cc1cc(-c2nc(N3CCOC[C@H]3C)c3ccn(S(C)(=O)=O)c3n2)c2cc[nH]c2c1
InChIKey: XKFALBVNCREIJB-CQSZACIVSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 425.51, ALogP 2.92, HBA 7, HBD 1, PSA 93.11, QED 0.54
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc3c(c2)OCCC3=O)nn1
InChIKey: UPLZGVAXRIJKBF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 504.68, ALogP 4.43, HBA 9, HBD 1, PSA 95.34, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)sc2Oc2ccc(F)nc2)cc1
InChIKey: LNWVOLBAOFBADO-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) stably expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production by cAMP-Glo assay
Measurement: IC50 = 17.59 nM (pChEMBL 7.75)
Descriptors: MW 372.38, ALogP 4.33, HBA 5, HBD 2, PSA 88.52, QED 0.65
Compound (SMILES): Cc1ccc(-c2noc(C(C)c3cccc4ccccc34)n2)cc1NCc1ccc(C(=O)O)s1
InChIKey: IKUJNQJIKUHSHN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.57, ALogP 6.72, HBA 6, HBD 2, PSA 88.25, QED 0.27
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)NCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@@H]1CN2CCC1CC2
InChIKey: WEHMQBKOLANBES-HIERITDVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 745.88, ALogP 5.17, HBA 9, HBD 6, PSA 165.25, QED 0.08
Compound (SMILES): COc1ccc2c(c1)NC(=O)C2=Cc1cccnc1
InChIKey: UEOVQURGYMUGRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 252.27, ALogP 2.58, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc1C2=O
InChIKey: IIMDWQCMQWNPQK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 721.7 nM (pChEMBL 6.139999866485596)
Descriptors: MW 435.51, ALogP 3.21, HBA 7, HBD 1, PSA 92.51, QED 0.53
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCCc3ccccc3F)ccc(O)c2N1
InChIKey: JSXBNGCONRCKRJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.1698 nM (pChEMBL 9.770000457763672)
Descriptors: MW 360.39, ALogP 2.12, HBA 5, HBD 4, PSA 90.82, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)cc1
InChIKey: HMEFJRVWJHWURF-HSZRJFAPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin -induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 531.01, ALogP 4.83, HBA 4, HBD 3, PSA 107.61, QED 0.42
Compound (SMILES): CC(=O)c1cccnc1NC(=O)c1ccc2c(c1)OCCCO2
InChIKey: YXBURGGZVZTMTH-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 312.33, ALogP 2.7, HBA 5, HBD 1, PSA 77.52, QED 0.88
Compound (SMILES): COc1cc(C#N)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC(C)(C)C
InChIKey: MNBUBHGUVJSOMK-WNLZFICCSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 539.67, ALogP 4.29, HBA 6, HBD 3, PSA 137.75, QED 0.45
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H](C(=O)NC)Cc1ccc(cc1)OC2
InChIKey: PCYNIOFXOBFPBD-NHVRJKPPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 790.02, ALogP 4.88, HBA 8, HBD 5, PSA 173.19, QED 0.26
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1ccc(OC(F)(F)F)cc1
InChIKey: WKEVUROZCIBATF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 19.06 nM (pChEMBL 7.71999979019165)
Descriptors: MW 434.42, ALogP 5.13, HBA 7, HBD 2, PSA 105.51, QED 0.55
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)/C=C/c1cccnc1
InChIKey: XFCDIVOWAPYSPP-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.45, ALogP 2.19, HBA 4, HBD 3, PSA 83.12, QED 0.31
Compound (SMILES): Cc1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2C1CCCC1
InChIKey: MTSCHBMCVYDVNX-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 442.2, ALogP 4.39, HBA 4, HBD 1, PSA 33.09, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)cc2)CC1
InChIKey: FNVWABJKQJROGD-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin) using H-D-Pro-Phe-Arg-pNA as substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 363.43, ALogP 1.36, HBA 8, HBD 1, PSA 93.17, QED 0.75
Compound (SMILES): COCc1noc(-c2cccc([C@@](O)(c3ccc(C(C)C)cc3)C3(C)CN(C)C3)c2)n1
InChIKey: FFJFZYIJFCFWFF-VWLOTQADSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 421.54, ALogP 4.19, HBA 6, HBD 1, PSA 71.62, QED 0.62
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIKey: CDRWWKJURUZOFS-QTZMEVOHSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 682.65, ALogP 7.83, HBA 5, HBD 3, PSA 113.96, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCc1cc(O)cc(=O)[nH]1
InChIKey: VHVUPJCFUCZCML-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 293.45, ALogP 4.93, HBA 2, HBD 2, PSA 53.09, QED 0.54
Compound (SMILES): CCN(CC)c1ccc2nc3c4cc(OCC(=O)NCCCCCCOc5ccc(-c6cc7ccccc7c7c6OP(=O)(O)Oc6c(-c8ccc(OC)cc8)cc8ccccc8c6-7)cc5)ccc4c(=O)cc-3oc2c1
InChIKey: MSRXYEKLXWOOQH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1020.09
Compound (SMILES): COc1ccc2cc(C(C)c3nc(-c4ccc(C)c(NCc5ccc(C(=O)O)s5)c4)no3)ccc2c1
InChIKey: VEPVMHRGCBAQKA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 499.59, ALogP 6.73, HBA 7, HBD 2, PSA 97.48, QED 0.24
Compound (SMILES): COc1nc(-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4cc(Cl)c(F)c(Cl)c4)O[C@H](CO)[C@@H]3O)nn2)cs1
InChIKey: FRVIMUAGHUSYFN-UVLCOCDESA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin-1 assessed as dissociation constant by fluorescein probe based fluorescence polarization assay
Measurement: Kd = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 523.4, ALogP 2.63, HBA 11, HBD 3, PSA 122.75, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2C2CCOCC2)cc1
InChIKey: QWEACDWCHCMFLA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 383.47, ALogP 3.63, HBA 5, HBD 1, PSA 81.18, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: TUNMPZKBFKWZSA-MUTRJDDOSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.222 nM (pChEMBL 9.649999618530273)
Descriptors: MW 3979.4
Compound (SMILES): COC(=O)C(C)(C)c1cnnn1CCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: OQWCKCPFYQNIDU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in PathHunter CHO-K1 HRH1 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 = 66.93 nM (pChEMBL 7.170000076293945)
Descriptors: MW 506.05, ALogP 4.47, HBA 7, HBD 0, PSA 73.14, QED 0.48
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccc(Cl)cc2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: UUTNTVWEUKKZDA-KDXMTYKHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 854.43, ALogP 8.46, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccc(F)c(F)c3)c2)n1
InChIKey: ZRBGFLRDPZBBBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 460.9, ALogP 4.54, HBA 7, HBD 2, PSA 84.73, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4[nH]nc(-c5ccc(N(C)C)cc5)c4c3)cc2)CC1
InChIKey: ZGTIEEVMXQHHHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 290.05 nM (pChEMBL 6.539999961853027)
Descriptors: MW 412.54, ALogP 4.11, HBA 5, HBD 1, PSA 51.29, QED 0.55
Compound (SMILES): COc1ccccc1-c1cnccc1C(=O)Nc1nnc(OC2CC3(C2)CN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)s1
InChIKey: GRMNMLMBRNKHGO-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 268.2 nM (pChEMBL 6.570000171661377)
Descriptors: MW 703.76, ALogP 5.51, HBA 10, HBD 2, PSA 152.29, QED 0.2
Compound (SMILES): C/C(=N\Nc1ccc(C#N)cc1)c1cc2ccccc2c(=O)o1
InChIKey: UQQQVVJEAUTWML-UDWIEESQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II incubated for 15 to 180 mins by stopped-flow instrument based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.32, ALogP 3.5, HBA 5, HBD 1, PSA 78.39, QED 0.59
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccc(F)cc1
InChIKey: PGORFEYMKUPCBI-QNEJGDQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared under dark condition) by ADP-Glo reagent based assay
Measurement: IC50 = 58.79 nM (pChEMBL 7.230000019073486)
Descriptors: MW 473.51, ALogP 6.12, HBA 8, HBD 0, PSA 91.08, QED 0.31
Compound (SMILES): O=C1Nc2ccc(NC(=O)C3CCCCC3)cc2/C1=C/c1cnc[nH]1
InChIKey: WZNLXGIHLGMABH-SXGWCWSVSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 336.4, ALogP 3.42, HBA 3, HBD 3, PSA 86.88, QED 0.75
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3cccs3)cc2/C1=C/c1cnc[nH]1
InChIKey: SEDDZFYZJRPQBK-QPEQYQDCSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 336.38, ALogP 3.22, HBA 4, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): COc1cccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c1
InChIKey: QZDUZXLTPRDOIZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 338.41, ALogP 3.6, HBA 6, HBD 1, PSA 61.08, QED 0.79
Compound (SMILES): CC1=CC(C)=[N+]2C1=Cc1ccc(CCC(=O)NCCCOc3cccc(-c4cccc(NC(=O)N5CC=C(c6ncnc7[nH]cc(C)c67)CC5)c4)c3)n1[B-]2(F)F
InChIKey: WYNFMDANOGBHJS-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 756.67
Compound (SMILES): Cc1nn(C)c2c(N(CCOC(F)F)C(=O)[C@@H]3C[C@H]3c3ccncn3)ccc(-c3ccc(O[C@@H](C)C(F)(F)F)nc3)c12
InChIKey: SXDJRSCZZDSDTN-PWIZWCRZSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 590.55, ALogP 5.44, HBA 8, HBD 0, PSA 95.26, QED 0.23
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(Cc4cn(CCOCCOCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: JCLOSUBMGSJVDG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 919.23, ALogP 1.29, HBA 17, HBD 3, PSA 251.79, QED 0.07
Compound (SMILES): Cc1ccccc1N1CCN(CCCC2OC(=O)c3ccccc32)CC1.Cl
InChIKey: ZWXZZBDYTRWTQE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 11.34 nM (pChEMBL 7.949999809265137)
Descriptors: MW 350.46, ALogP 3.81, HBA 4, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): COc1cc(C)ccc1NC(=O)C1(c2ccccc2C(C)C)CCN(C(=O)CCC(=O)O)CC1
InChIKey: XXIOBZYOOQRDDS-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 3.32 nM (pChEMBL 8.479999542236328)
Descriptors: MW 466.58, ALogP 4.49, HBA 4, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCC1(CC)CC(NC(=O)Nc2cccc3c(C)nccc23)c2cc(F)ccc2O1
InChIKey: RHDZPWGOHOWROD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level incubated for 2 mins by scintillation counter analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 407.49, ALogP 5.89, HBA 3, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): C[S+]([O-])Cc1cccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c1
InChIKey: WMNZORWOIDNXTR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 366.45, ALogP 2.8, HBA 7, HBD 2, PSA 101.1, QED 0.65
Compound (SMILES): CC(C)c1nocc1C(=O)N1C[C@H](NC(=O)c2c[nH]nn2)C[C@H]1C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O
InChIKey: SNVZJBVBYFWMOY-UBUDTRSQSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 879.91, ALogP 3.63, HBA 14, HBD 8, PSA 283.46, QED 0.05
Compound (SMILES): COc1ccc(C2=[N+]3C(=Cc4c(C)c(CCC(=O)NCCCC[C@H](NC(=O)[C@@H]5C[C@@H](NC(=O)c6c[nH]nn6)CN5C(=O)c5cnoc5C5CC5)C(=O)O)c(C)n4[B-]3(F)F)C=C2)cc1
InChIKey: MKKXXHJPCNGEKT-SOGDBTKUSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 868.71
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(Cc4cn(CCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: DUPKKYCZSWFYBJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 845.2, ALogP 2.4, HBA 14, HBD 3, PSA 216.26, QED 0.13
Compound (SMILES): c1cncc(-c2c[nH]c3ncc(-c4ccc5c(c4)OCC4COCCN54)cc23)c1
InChIKey: YHCSNUMCRZTIPV-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 384.44, ALogP 3.89, HBA 5, HBD 1, PSA 63.27, QED 0.57
Compound (SMILES): CCCC(=O)Nc1cccc2c1C/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: MIOUHFDIVITFBZ-UKTHLTGXSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cells using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 180 mins by absorbance based spectramax microplate reader assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 337.38, ALogP 3.66, HBA 4, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CCC4CCN(C(=O)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ccc3c2=O)CC1)c1ccccc1
InChIKey: REPLCRNGGWSKTN-JYQLQLLISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) expressed in Escherichia coli BL21 (DE3) using Ub-AMC as substrate at 5 uM by fluorescence based analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 927.07, ALogP 4.22, HBA 12, HBD 3, PSA 211.63, QED 0.17
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(CC)ncnc32)C1
InChIKey: DSLHSRLJKCYESG-OAQYLSRUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 521.63, ALogP 5.39, HBA 8, HBD 0, PSA 90.96, QED 0.28
Compound (SMILES): CC1(CNS(N)(=O)=O)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: RKGCDGFCIHWJGV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 324.41, ALogP 0.36, HBA 5, HBD 3, PSA 117, QED 0.75
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2C2CCC2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: NEONUEYLWRESRU-QLKFWGTOSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 874.08, ALogP 9.07, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MOOWKXDYPKYTBJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 = 15470 nM (pChEMBL 4.809999942779541)
Descriptors: MW 520.47, ALogP 7.03, HBA 3, HBD 2, PSA 46.28, QED 0.28