lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P([O-])(OC1=Cc2cccc(F)c2Sc2ccccc21)OC1=Cc2cccc(F)c2Sc2ccccc21.[Na+]
InChIKey: KVDJFYWKJFWUNK-UHFFFAOYSA-M
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 reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 550.54, ALogP 8.72, HBA 5, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccn(C)n3)nc3ccsc23)CC1
InChIKey: PRSQRSCRFXKOHV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR T790M/L858R mutant (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 384.47, ALogP 2.72, HBA 8, HBD 1, PSA 85.17, QED 0.68
Compound (SMILES): COc1cc(C)cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1
InChIKey: YIBSESZNXRQSJN-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 377.4, ALogP 4.02, HBA 7, HBD 3, PSA 105.07, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c([C@@H]4O[C@H](C(=O)N[C@@H](C)C(F)(F)F)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1OC
InChIKey: YATALNCQFFCOMZ-BZHDNRFDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using peptide YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate incubated for 5 to 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 613.54, ALogP 2.08, HBA 11, HBD 4, PSA 166.15, QED 0.29
Compound (SMILES): CC1=C(C#N)C(=O)N(CCCO)C(=O)/C1=N\Nc1ccc(Br)cc1C(=O)O
InChIKey: FOIMPAZRZOEHDI-STZFKDTASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 fluorogenic peptide as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 19090 nM (pChEMBL 4.71999979019165)
Descriptors: MW 435.23, ALogP 1.51, HBA 7, HBD 3, PSA 143.09, QED 0.45
Compound (SMILES): N#Cc1ccc(Cl)nc1-n1ccc2ncncc21
InChIKey: AFZXKZNWMHCMPD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 255.67, ALogP 2.34, HBA 5, HBD 0, PSA 67.39, QED 0.63
Compound (SMILES): N#Cc1ccc(SCc2c[nH]c(=O)c(=O)[nH]2)cc1F
InChIKey: MANWEVRFIKXCME-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 277.28, ALogP 1.37, HBA 4, HBD 2, PSA 89.51, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccccc3F)no2)nc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: GWUUSKWNANHTBI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 541.51, ALogP 4.84, HBA 7, HBD 0, PSA 84.59, QED 0.31
Compound (SMILES): NC(=O)c1cc[n+](CCCC[n+]2cc(F)c(/C=N/O)c(F)c2)cc1.[Br-].[Br-]
InChIKey: DDKSMBJFKVKBPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of OP compound induced inhibition of recombinant human AChE using ATCh as substrate by Ellman's method
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 336.34, ALogP 0.93, HBA 3, HBD 2, PSA 83.44, QED 0.26
Compound (SMILES): Cc1cc(I)cc2c(=O)[nH]c(CSc3ncccn3)nc12
InChIKey: SWMJTVGZJZKICB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of N-terminal His-tagged recombinant human PARP4 brct-catalytic domain (369 to 573 residues) expressed in Escherichia coli BL21 (DE3) preincubated with 6-a-NAD+ for 5 to 10 mins followed by enzyme addition and measured after 60 mins using NAD+ as substrate byHRP based chemiluminescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 410.24, ALogP 2.92, HBA 5, HBD 1, PSA 71.53, QED 0.41
Compound (SMILES): COc1ccc(NC(=S)NCc2ccccc2)cc1
InChIKey: PZTRIGMEPIXZJE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 272.37, ALogP 3.18, HBA 2, HBD 2, PSA 33.29, QED 0.84
Compound (SMILES): COC1C(N(C)C(=O)c2ccccc2)CC2OC1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: BMGQWWVMWDBQGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to RIOK2 (unknown origin) assessed as dissociation constant
Measurement: Kd < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 570.65, ALogP 5.91, HBA 6, HBD 1, PSA 77.73, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4C5CC6CC(C5)CC4C6)cc3F)c2cc1OC
InChIKey: FJYLHXHNLABNBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 571.65, ALogP 6.22, HBA 8, HBD 2, PSA 99.53, QED 0.26
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(F)c(/N=N/c4cnc5ccccc5c4)c3F)cc2C(F)(F)F)CC1
InChIKey: URVIRFMFFZIHOH-HEFFKOSUSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 568.55, ALogP 6.95, HBA 6, HBD 1, PSA 73.19, QED 0.2
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3cc(-c4ccco4)ccc3C)ccc21
InChIKey: LJJMZTLUWNXVRR-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 18510 nM (pChEMBL 4.730000019073486)
Descriptors: MW 396.47, ALogP 3.96, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)CCCCCNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: BXEHPWUOZLISND-SWGHGFEUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric scintillation counting method
Measurement: IC50 = 1212 nM (pChEMBL 5.920000076293945)
Descriptors: MW 915.11, ALogP 6.12, HBA 14, HBD 4, PSA 208.91, QED 0.07
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1cccc(O)c1
InChIKey: ITLJOJDZTQMFQG-SBFWRKJZSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 531.61, ALogP 0.99, HBA 9, HBD 6, PSA 180.44, QED 0.19
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4ccc(OCCO)cc4)oc23)c1
InChIKey: DCUOQXKIZVNMPI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 596.61, ALogP 5.67, HBA 8, HBD 2, PSA 120, QED 0.21
Compound (SMILES): CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(C(=O)c4ccc5ccccc5c4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: IFJJCSLFOCPJET-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 29.21 nM (pChEMBL 7.53000020980835)
Descriptors: MW 618.67, ALogP 6.91, HBA 5, HBD 2, PSA 100.21, QED 0.21
Compound (SMILES): CC(C)(/C=C(/C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)N1CCOCC1
InChIKey: NZIQNLGMMJGSQU-MUGAAPJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 610.69, ALogP 4.56, HBA 10, HBD 1, PSA 135.42, QED 0.22
Compound (SMILES): COCCN1CCN2c3cc4c(N[C@H](C)c5cccc(C(F)F)c5F)nc(C)nc4cc3OCC[C@H]2C1
InChIKey: VNBUCNKDMDMDFM-AEFFLSMTSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human DLD-1 cells assessed as reduction in ERK phosphorylation incubated for 1 hr by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 515.58, ALogP 5.11, HBA 7, HBD 1, PSA 62.75, QED 0.47
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN(C2)[C@@H]13
InChIKey: LRLCVRYKAFDXKU-YGOSVGOTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT transfected in HEK cells using APP+ as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 280.42, ALogP 3.93, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CN1C(=O)C(CCNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)COC12C=CC(=O)C=C2
InChIKey: BGCJUIWFYRCLFU-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 448.36, ALogP 4.02, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(C(=O)N3C4CCC3CC4)cc2)c1OC
InChIKey: BZZCUPWZTNLANM-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 583.65, ALogP 3.96, HBA 8, HBD 4, PSA 154.65, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc2ccccc12
InChIKey: UIGLWODWHQAVBK-PKNBQFBNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate incubated for 15 mins by Amplex Red reagent based fluorometric analysis
Measurement: IC50 = 50260 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.33, ALogP 3.9, HBA 3, HBD 3, PSA 69.56, QED 0.51
Compound (SMILES): COc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(OC)cc5)CC4)nc3)CC2)cc1
InChIKey: XGFSPOXBSRLZDO-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 570.69, ALogP 4.23, HBA 7, HBD 1, PSA 101.07, QED 0.38
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)[C@H]2CC[C@H](c3ccncc3)CC2)c1
InChIKey: IQNOBOSIDWEVKC-JFIYKMOQSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 338.45, ALogP 4.24, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): COc1cnc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIKey: QNIRZGVLRPNLDU-VHFSOBRXSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 506.52, ALogP 1.67, HBA 10, HBD 2, PSA 136.91, QED 0.51
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1cc2cc([N+](=O)[O-])ccc2o1)C(C)C)C(=O)OCC
InChIKey: XRJQPPIKIXGBIV-WTNLZWJLSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 574.59, ALogP 2, HBA 10, HBD 3, PSA 196.18, QED 0.12
Compound (SMILES): N=C(N)NCCCCC(=O)NCCN1CCC(NC(=O)CNc2ccc(Cl)cn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XZWCXVUJDLZCGH-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: CD4 mimetic activity at gp120 in HIV-1 KP-5mvcR infected in human TZM-bl cells assessed as inhibition of viral entry by measuring reduction in RLU by single round assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.99, ALogP 0.5, HBA 6, HBD 6, PSA 148.26, QED 0.15
Compound (SMILES): CCN(C(=O)NC(Cn1nccn1)C(F)(F)F)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1
InChIKey: DWZTZJYICKBFPW-NYRJJRHWSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 502.5, ALogP 3.72, HBA 8, HBD 1, PSA 102.47, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: HBAMLGUTBGRDRD-QNRMUOFQSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1270.28
Compound (SMILES): CC(C)N1C(=O)C(Cc2ccc(F)cc2)COC12C=CC(=O)C=C2
InChIKey: WBPNCTSVGPLUFN-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.37, ALogP 2.64, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): CCc1ccc(C(=O)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: MXWVSBPZKIOAKM-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by UV-Vis spectroscopy analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.94, ALogP 4.85, HBA 3, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): Cn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(N)c3)ccc21
InChIKey: CTOQMWLUEPHDQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 345.38, ALogP 1.06, HBA 6, HBD 3, PSA 133.1, QED 0.65
Compound (SMILES): O=C1/C(=C/c2ccccc2)CCc2ccc(O)cc21
InChIKey: SLNYKAPMWIHGRD-GXDHUFHOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 250.3, ALogP 3.6, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Cc1ccccc1C1NC(=O)c2c(Br)cccc2N1
InChIKey: IBEIESRUJRZGEU-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 317.19, ALogP 3.61, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2cccc3c2C(=O)NC3)c1OC
InChIKey: AYNSYSZNIZZWLG-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 515.53, ALogP 2.43, HBA 8, HBD 5, PSA 163.44, QED 0.31
Compound (SMILES): O[C@H](c1ccc([C@@H](O)[C@@H](c2ccccn2)[C@H](Nc2ccccn2)c2ccccc2)cc1)[C@@H](c1ccccn1)[C@H](Nc1ccccn1)c1ccccc1
InChIKey: RIWCKBWFYUCBAI-LVFDAWRISA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of HBV subgenotype D3 [3H]-myr-preS1 (2 to 48 residues) peptide binding to human NTCP in HEK293 cells preincubated for 5 mins followed by substrate addition and measured after 10 mins using by microplate scintillation counter analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 684.84, ALogP 8.61, HBA 8, HBD 4, PSA 116.08, QED 0.09
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)C6CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: IUJSWYYLOAXWJN-JAZUPRQQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 583.85, ALogP 7.25, HBA 4, HBD 2, PSA 92.7, QED 0.32
Compound (SMILES): COCCN1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2cccnc2F)CC1
InChIKey: YYPPWGSBQZKTSB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as demethylase activity of LSD1 using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 478.52, ALogP 2.31, HBA 6, HBD 1, PSA 66.93, QED 0.53
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(O)cc4)cc3c2n1C1CCN(C)CC1
InChIKey: IZRXPBXKMRFISU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 560.4 nM (pChEMBL 6.25)
Descriptors: MW 372.47, ALogP 4.53, HBA 5, HBD 1, PSA 54.18, QED 0.56
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cc1
InChIKey: DZWDGMQRJIZSAF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 488.59, ALogP 3.59, HBA 7, HBD 2, PSA 93.42, QED 0.43
Compound (SMILES): Clc1cccc(Nc2nc(NC3CCNCC3)c3cc[nH]c3n2)c1
InChIKey: UUXUCTKVMICEJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 assessed as enzymatic activity incubated for 20 mins by filter binding method
Measurement: IC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 342.83, ALogP 3.52, HBA 5, HBD 4, PSA 77.66, QED 0.58
Compound (SMILES): O=c1[nH]cc([C@@H]2COc3cc(COCc4cccc(F)c4)ccc3S2)[nH]c1=O
InChIKey: FIKRDQLFBITRER-SFHVURJKSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.43, ALogP 3.14, HBA 5, HBD 2, PSA 84.18, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)C1(SCC(=O)N1CCCNC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)N2C(=O)C1CCCCC1
InChIKey: WCVRKHYLCLTXGK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.59, ALogP 4.69, HBA 5, HBD 1, PSA 86.79, QED 0.17
Compound (SMILES): Cc1cc2ncncc2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: SSZAAHLAQZPHBG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 391.44, ALogP 2.48, HBA 9, HBD 1, PSA 99.75, QED 0.57
Compound (SMILES): [2H]C([2H])(c1c[nH]c2cccc(O)c12)[C@H]1CCCN1C([2H])([2H])[2H]
InChIKey: XYRKPZYRLSWABB-PFAYAGKDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in cells assessed as increase in calcium mobilization by Calcium-6 dye based FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 230.31, ALogP 2.51, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): Cc1cc(CNC(=O)OC(C)(C)C)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
InChIKey: BHMJALVOJSQILD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 466.59, ALogP 6.42, HBA 5, HBD 1, PSA 79.94, QED 0.38
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(NC(=O)c3cc(=O)[nH]cn3)ccc21
InChIKey: FPFNDWVXUASQLC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 335.37, ALogP 2.5, HBA 5, HBD 2, PSA 103.57, QED 0.76
Compound (SMILES): COc1cc2c(N3CCC3)ccnc2cc1OCCCN1CCCC1
InChIKey: KPQHWZRUQMETCZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 628.4 nM (pChEMBL 6.199999809265137)
Descriptors: MW 341.46, ALogP 3.32, HBA 5, HBD 0, PSA 37.83, QED 0.72
Compound (SMILES): Cn1ccc2ncnc(Nc3ccc(F)cc3OC3CCCC3)c21
InChIKey: GQPLXSNGJYAHSH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin)
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 326.38, ALogP 4.17, HBA 5, HBD 1, PSA 51.97, QED 0.78
Compound (SMILES): O=C(/C=C/C1CCN(CCc2ccccc2)CC1)NO
InChIKey: LPMFCCCECUVGJJ-VOTSOKGWSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Danio rerio
UniProt: F1QCV2
Assay: Inhibition of zebra fish HDAC10 using Ac-spermidine-AMC as substrate incubated for 25 mins and measured by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 274.36, ALogP 2, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): NNC(=O)c1nc(-c2ccccc2)cc(-c2ccc(C(F)(F)F)nc2)n1
InChIKey: DZWORNNTXVSPMN-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 359.31, ALogP 2.83, HBA 5, HBD 2, PSA 93.79, QED 0.43
Compound (SMILES): CCn1cc(NC(=O)O[C@H](C)c2ccccc2Cl)c2cc(-c3nc(CN4CCN(C)CC4)cs3)ccc21
InChIKey: QZVCXEJGJCMMHT-LJQANCHMSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 538.12, ALogP 6.5, HBA 7, HBD 1, PSA 62.63, QED 0.29
Compound (SMILES): COC(=O)C1CN(Cc2ccc(C3=NOC(c4cccc(Br)c4)C3)cc2)C1
InChIKey: PFKCWNWNAUYJJJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.31, ALogP 3.92, HBA 5, HBD 0, PSA 51.13, QED 0.68
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1coc(-c2ccc(OS(N)(=O)=O)cc2)n1
InChIKey: CGGSIRYHWPNHOS-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 387.42, ALogP 2.51, HBA 6, HBD 1, PSA 115.73, QED 0.72
Compound (SMILES): O=C(NC(=S)Nc1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: WJBFVDSVLOMDGU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 1395 nM (pChEMBL 5.860000133514404)
Descriptors: MW 330.45, ALogP 3.42, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1-c1ccc2c(c1)OCO2
InChIKey: JZMKLEUVTZMZQC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 457.53, ALogP 4.22, HBA 6, HBD 2, PSA 86.48, QED 0.45
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCCCCCC(=O)NO)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: ZZLBLRZRJQYFTA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 642.8, ALogP 4.49, HBA 9, HBD 4, PSA 148.48, QED 0.09
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O[C@@](OCCCSCCNC(=O)c2ccccc2)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: HLSQZUAGPUAUFN-BZFYTOTASA-M
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Inhibition hFc tagged CD22 incubated for 4 hrs by ELISA
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 709.82, ALogP 1.81, HBA 10, HBD 7, PSA 203.75, QED 0.1
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3cc(C4=CCCC4)ccc3nc21
InChIKey: RBMXADXPRMLUMH-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.48, ALogP 4.14, HBA 6, HBD 3, PSA 120.05, QED 0.47
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)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCOCCOCCn1cc(CNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCN2c3ccccc3C(C)(C)[C@]23C=Cc2cc([N+](=O)[O-])ccc2O3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C(CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCN2c3ccccc3C(C)(C)[C@]23CCc2cc([N+](=O)[O-])ccc2O3)nn1
InChIKey: QGUDJRLYHSLQDK-JNJOEZQJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of recombinant human liver Cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate incubated for 120 mins by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 3036.58
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)cc2)c(=O)oc2cc(OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12
InChIKey: KSZUAGOFAGOBFJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel by manual patch-clamp electrophysiology
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 602.54, ALogP 4.62, HBA 9, HBD 0, PSA 135.78, QED 0.13
Compound (SMILES): CC(C)(NS(C)(=O)=O)c1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: WWCBPZQPTVVVHF-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in baculovirus-infected Sf9 cells using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.49, ALogP 2.48, HBA 5, HBD 3, PSA 113.76, QED 0.64
Compound (SMILES): NNC(=O)c1nc(-c2ccccc2)cc(N2CCc3ccncc3C2)n1
InChIKey: BNQZYMPOEKMKEO-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 346.39, ALogP 1.7, HBA 6, HBD 2, PSA 97.03, QED 0.43
Compound (SMILES): C=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)/C(C(=O)O)=C(\C)C(=O)O)CC
InChIKey: AQLTUWTUANKXRS-OXKGMMJMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 624.77, ALogP 4.03, HBA 9, HBD 5, PSA 195.73, QED 0.07
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(OCC[18F])c2)CC1
InChIKey: BMEPZPDORMLOOK-DPJQDDQZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to rat brain 5-HT7 receptor assessed as inhibition constant incubated for 60 mins
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 398.54, ALogP 3.31, HBA 4, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1C[C@H]2C[C@@H]1CN2C
InChIKey: MHEIRLJCOUCXJB-OLQDDANTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 529, ALogP 1.8, HBA 10, HBD 3, PSA 121.31, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)C2CN(C(=O)c3cc(O)c(O)c(O)c3)CCN2S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: BSJHOBUXVOJFOB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type recombinant HIV-1 group M subtype B BH10 reverse transcriptase RNase-associated RNase H activity expressed in Escherichia coli XL1 blue using 32P-labeled 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGUAU-3'/5'-ATACTTTAACCATATGTATCC-3' RNA/DNA template-primer as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by phosphorimaging analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 556.6, ALogP 1.23, HBA 9, HBD 5, PSA 182.73, QED 0.21
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)Nc4ccccc4)c23)CC1
InChIKey: WFARWXNEDQDWDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 404.47, ALogP 3.05, HBA 5, HBD 3, PSA 103.01, QED 0.55
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCCC3)c1C)C1CCOCC1
InChIKey: MHYLKECUUWNWIX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 626.84, ALogP 5.7, HBA 6, HBD 2, PSA 86.9, QED 0.3
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)C1(CCC3(CC3)CC1)C(=O)N2C
InChIKey: RSFRULBMAGCYDD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using p53 as substrate incubated for 30 mins in presence of by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.46, ALogP 3.14, HBA 7, HBD 1, PSA 88.31, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CC1CCNC1=O)C(=O)CCl
InChIKey: BRRFTKVQMJBDFI-DJNXLDHESA-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 BL21 DE3 using FAM-KTSAVLQSGFRKMEK-TAMRA fluorogenic peptide as substrate preincubated for 1 hr followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 452.94, ALogP 1.56, HBA 5, HBD 3, PSA 116.84, QED 0.39
Compound (SMILES): CC1(NC(=O)c2ccc3c(c2)n(-c2ccc(F)cc2)c(=O)n3-c2cccc(OC(F)F)c2)CS(=O)(=O)C1
InChIKey: FLODPHAEVZFMME-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in sf9 insect cell membrane assessed as reduction in 13C18-triolein product formation using 13C oleoyl-CoA as substrate by LC-MS/MS analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 531.51, ALogP 3.44, HBA 7, HBD 1, PSA 99.4, QED 0.41
Compound (SMILES): CCN1C(=O)COc2c(CN3CCN(C4COC4)CC3)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: ADZXDTAAQTYSRZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 566.61, ALogP 3.44, HBA 9, HBD 1, PSA 92.29, QED 0.44
Compound (SMILES): Cc1ccc(Cc2nc(C(=O)O)c(O)c(=O)[nH]2)cc1
InChIKey: RZIRIXNTIMZDNT-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 260.25, ALogP 1.07, HBA 4, HBD 3, PSA 103.28, QED 0.77
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2
InChIKey: LZMOYLKSFNWJNY-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of recombinant human GSTA1-1 using GSH and CDNB as substrate preincubated for 5 mins followed by substrate addition and measured in the absence of UV irradiation by spectrophotometric analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 806.63, ALogP 5.13, HBA 9, HBD 9, PSA 268.81, QED 0.08
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC)n1
InChIKey: MHQPAMQKPZNORS-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Determination of the IC50 for plasma kallikrein: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 474.52, ALogP 2.02, HBA 9, HBD 1, PSA 113.16, QED 0.37
Compound (SMILES): COc1ccc(N2Cc3cnc(NCC4CC4)nc3C3(CCN(Cc4ccon4)C3)C2=O)cc1
InChIKey: ZSKSIXXEVZOBOV-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of ATP
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 460.54, ALogP 2.99, HBA 8, HBD 1, PSA 96.62, QED 0.57
Compound (SMILES): Nc1ncnc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc12
InChIKey: UCRWLZBBVHAPMS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 317.35, ALogP 3.18, HBA 5, HBD 2, PSA 89.71, QED 0.6
Compound (SMILES): C[Si](C)(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C1CCCCC1
InChIKey: QQDKQVVLCMCRDB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity against human LXRalpha expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRalpha incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 384.44
Compound (SMILES): Nc1sc(-c2ccc(-c3cn(CCCCCCCNc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)nn3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: UCJAMDTYPKYTDZ-GYNPLWBUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 853.93, ALogP 6.99, HBA 15, HBD 5, PSA 199.35, QED 0.05
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc(Br)ccc1F
InChIKey: VNEAFIMABTZHBF-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 59810 nM (pChEMBL 4.21999979019165)
Descriptors: MW 454.7, ALogP 5.92, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): C[C@@]1(c2cc(-c3cc4c(cn3)OC(F)(F)O4)ccc2F)CC[C@@](C)(S(=O)(=O)C(F)(F)F)C(N)=N1
InChIKey: BURDKPAOMXRSRM-ZWKOTPCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 509.43, ALogP 4.27, HBA 7, HBD 1, PSA 103.87, QED 0.62
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=N)=O)CC2)nc(-c2ccnc3[nH]ccc23)n1
InChIKey: OHUHVTCQTUDPIJ-RNHBAAACSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) by Alphascreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.52, ALogP 2.91, HBA 7, HBD 2, PSA 107.85, QED 0.68
Compound (SMILES): COC(=O)c1nc(Cc2ccc(Cl)cc2Cl)[nH]c(=O)c1O
InChIKey: FRLHWHWHNRLLPH-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 329.14, ALogP 2.16, HBA 5, HBD 2, PSA 92.28, QED 0.84
Compound (SMILES): COc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCCC2)cc1
InChIKey: XTWOKGWVMFHYAN-HSZRJFAPSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of N-terminal His tagged human EP300 (1159-1666 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H4 (1 to 25)-GSGSK peptide as substrate incubated for 1 hr by AlphaLISA assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 446.55, ALogP 4.4, HBA 4, HBD 2, PSA 87.32, QED 0.61
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc(OCCNCC2COc3ccccc3O2)cc1.Cl
InChIKey: ABMMNRTWEULQKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.5, ALogP 2.65, HBA 6, HBD 2, PSA 85.89, QED 0.62
Compound (SMILES): CCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)c(C#N)c2)C(=O)C2CCCCC2)c1F
InChIKey: PUQXJHUSXPLDHS-CAPFRKAQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 553.68, ALogP 7.12, HBA 5, HBD 0, PSA 73.64, QED 0.21
Compound (SMILES): CN(C[C@H](CC(=O)NC1CCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)C1CCCCC1
InChIKey: RWODEYLUMOIASA-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 5125 nM (pChEMBL 5.289999961853027)
Descriptors: MW 573.7, ALogP 6.11, HBA 5, HBD 2, PSA 79.26, QED 0.36
Compound (SMILES): Cc1cc(-c2ccccc2F)cc(C)c1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: SAWUXDLSVYTGKR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 425.47, ALogP 5.89, HBA 6, HBD 2, PSA 96.85, QED 0.41
Compound (SMILES): N#Cc1cc(F)cc(-c2cncc(-c3nc4c(Cl)cccc4[nH]3)c2N2CC[C@H](N)C2)c1
InChIKey: PANOLJWIMSTRFL-INIZCTEOSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 432.89, ALogP 4.49, HBA 5, HBD 2, PSA 94.62, QED 0.5
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: NDXNRYJTYFEIAB-IBGZPJMESA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human C-terminal nanoLuc-tagged BCL6 expressed in HEK293T cells co-expressing HaloTagged-SMRT using NanoBRET furimazine as substrate incubated for 6 hrs by NanoBRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.87, ALogP 4.42, HBA 7, HBD 2, PSA 91.97, QED 0.57
Compound (SMILES): O=C1/C(=C/Cl)c2cc(F)ccc2N1CCc1ccccc1
InChIKey: JNRCKQOIMLJTBS-RVDMUPIBSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia coli BL21 assessed as decrease in esterase activity using DiFMUAc as substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 301.75, ALogP 3.99, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(N)n(C(=O)Nc3ccc(-c4cc(OCc5ccccc5)cc(C(=O)O)c4)cc3)n2)cc1
InChIKey: SPZYWXLERLDQNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH2 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as dissociation constant measured upto 30 mins in presence of tracer by competitive fluorescence polarization assay
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 577.6, ALogP 4.99, HBA 9, HBD 5, PSA 173.49, QED 0.16