lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1cccc2c(=O)[nH]ccc12)c1ccccc1
InChIKey: JJWMRRNGWSITSQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 279.3, ALogP 2.79, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3ccc(-c4ccc5ccccc5c4)cc23)c(OC)cc1N(C)CCN(C)C
InChIKey: QPNXLQHAJUTVIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of human N-terminal GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated for 2 to 90 mins followed by 6-fold dilution
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 534.66, ALogP 6.26, HBA 6, HBD 3, PSA 85.52, QED 0.18
Compound (SMILES): CCCN(CCCCOc1ccn2ncc(C=O)c2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: IYWXUSILGIBAQW-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells assessed as induction of renilla luciferase 2-tagged beta-arrestin-2 recruitment after 15 mins by BRET assay
Measurement: EC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 421.54, ALogP 4.28, HBA 6, HBD 1, PSA 67.07, QED 0.39
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(/C=C/c2c(Cl)cc(Cl)cc2Cl)nc2ccc(N)cc12
InChIKey: SPVVMGWKAXMWAM-PKNBQFBNSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 506.91, ALogP 7.27, HBA 5, HBD 2, PSA 67.07, QED 0.28
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIKey: OQDQIFQRNZIEEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of recombinant GST-tagged PPARgamma (unknown origin) expressed in Escherichia coli assessed as N-terminal biotin-labeled PNRC1 (302 to 327 residues) co-activator recruitment by TR-FRET assay
Measurement: EC50 = 4111 nM (pChEMBL 5.389999866485596)
Descriptors: MW 434.93, ALogP 4.55, HBA 6, HBD 1, PSA 89.26, QED 0.48
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-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 1 hr by HTRF assay
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): O=C(COc1cccc2c(=O)[nH]ccc12)c1ccccc1
InChIKey: JJWMRRNGWSITSQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 279.3, ALogP 2.79, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): CCCN(CCCCOc1ccn2ncc(C=O)c2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: IYWXUSILGIBAQW-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at ARMS2-PK2 tagged D2S receptor (unknown origin) expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin-2 recruitment incubated for 5 hrs measured after 60 mins by PathHunter assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 421.54, ALogP 4.28, HBA 6, HBD 1, PSA 67.07, QED 0.39
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(/C=C/c2c(Cl)cc(Cl)cc2Cl)nc2ccc(N)cc12
InChIKey: SPVVMGWKAXMWAM-PKNBQFBNSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 506.91, ALogP 7.27, HBA 5, HBD 2, PSA 67.07, QED 0.28
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIKey: OQDQIFQRNZIEEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of recombinant GST-tagged PPARgamma (unknown origin) expressed in Escherichia coli assessed as N-terminal biotin-labeled RIP140 (922 to 946 residues) co-activator recruitment by TR-FRET assay
Measurement: EC50 = 3274 nM (pChEMBL 5.489999771118164)
Descriptors: MW 434.93, ALogP 4.55, HBA 6, HBD 1, PSA 89.26, QED 0.48
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-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 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): O=C(COc1cccc2c(=O)[nH]ccc12)c1ccccc1
InChIKey: JJWMRRNGWSITSQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 279.3, ALogP 2.79, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(/C=C/c2c(Cl)cc(Cl)cc2Cl)nc2ccc(N)cc12
InChIKey: SPVVMGWKAXMWAM-PKNBQFBNSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: Inhibition of CaMK2gamma (unknown origin)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 506.91, ALogP 7.27, HBA 5, HBD 2, PSA 67.07, QED 0.28
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIKey: OQDQIFQRNZIEEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of recombinant GST-tagged PPARgamma (unknown origin) expressed in Escherichia coli assessed as N-terminal biotin-labeled SRC1 (619 to 643 residues) co-activator recruitment by TR-FRET assay
Measurement: EC50 = 3408 nM (pChEMBL 5.46999979019165)
Descriptors: MW 434.93, ALogP 4.55, HBA 6, HBD 1, PSA 89.26, QED 0.48
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-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 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIKey: OQDQIFQRNZIEEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 434.93, ALogP 4.55, HBA 6, HBD 1, PSA 89.26, QED 0.48
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIKey: OQDQIFQRNZIEEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 2962 nM (pChEMBL 5.53000020980835)
Descriptors: MW 434.93, ALogP 4.55, HBA 6, HBD 1, PSA 89.26, QED 0.48
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-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 60 min by HTRF assay
Measurement: IC50 = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIKey: OQDQIFQRNZIEEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 558.9 nM (pChEMBL 6.25)
Descriptors: MW 434.93, ALogP 4.55, HBA 6, HBD 1, PSA 89.26, QED 0.48
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction overexpressed in human HEK293T cells by flow cytometry analysis
Measurement: IC50 = 226.8 nM (pChEMBL 6.639999866485596)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIKey: OQDQIFQRNZIEEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 434.93, ALogP 4.55, HBA 6, HBD 1, PSA 89.26, QED 0.48
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 36.19 nM (pChEMBL 7.440000057220459)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIKey: OQDQIFQRNZIEEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 434.93, ALogP 4.55, HBA 6, HBD 1, PSA 89.26, QED 0.48
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP73
Assay: Binding affinity to his-tagged mouse PD-L1 expressed in HEK293 cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIKey: OQDQIFQRNZIEEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001149a PPARG
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 434.93, ALogP 4.55, HBA 6, HBD 1, PSA 89.26, QED 0.48
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 (unknown origin) expressed in Jurkat T cell membranes harboring NFAT-Luc interaction with PD-L1 (unknown origin) expressed in CHO cells assessed as Jurkat T lymphocyte activation by measuring increase in luminescence intensity measured after 6 hrs by bio-glo reagent based luminescence assay
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIKey: OQDQIFQRNZIEEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001149a PPARD
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 434.93, ALogP 4.55, HBA 6, HBD 1, PSA 89.26, QED 0.48
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to recombinant human PD-L1 expressed in HEK293 cells by MST assay
Measurement: Kd = 168.7 nM (pChEMBL 6.769999980926514)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-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) by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-L1 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to recombinant human PD-L1 (1 to 238 residues) expressed in HEK293 cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP73
Assay: Binding affinity to C-terminal 6His-tagged recombinant mouse PD-L1 (1 to 238 residues) expressed in HEK293 cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-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 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 118.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: UKHIGXYNOLBFDN-SNWZINOJSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Antagonist activity at rat alpha2beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1487.85
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: UKHIGXYNOLBFDN-SNWZINOJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1487.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: UKHIGXYNOLBFDN-SNWZINOJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1487.85
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction in CHO-K1 cells transfected with PD-1-YFP/SHP-2-CFP and measured by FRET assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: UKHIGXYNOLBFDN-SNWZINOJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1487.85
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 24 hrs by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 60 min by HTRF assay
Measurement: IC50 = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction overexpressed in human HEK293T cells by flow cytometry analysis
Measurement: IC50 = 226.8 nM (pChEMBL 6.639999866485596)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 36.19 nM (pChEMBL 7.440000057220459)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1 (unknown origin) expressed in Jurkat T cell membranes harboring NFAT-Luc interaction with PD-L1 (unknown origin) expressed in CHO cells assessed as Jurkat T lymphocyte activation by measuring increase in luminescence intensity measured after 6 hrs by bio-glo reagent based luminescence assay
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 118.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(N3CCOCC3=O)cc1)CN2C(=O)c1ccc(CCl)cc1
InChIKey: DYGGEDVZBCXVBG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using substrate S-2765 preincubated for 30 mins followed by substrate addition measured after 20 mins by micro plate reader method
Measurement: IC50 = 1414 nM (pChEMBL 5.849999904632568)
Descriptors: MW 505.96, ALogP 4.06, HBA 5, HBD 0, PSA 79.39, QED 0.49
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCNCC3)c2cn1
InChIKey: IECLISBCGWXBCN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.53, ALogP 3.29, HBA 6, HBD 3, PSA 108.48, QED 0.55
Compound (SMILES): Cn1nnnc1[C@H]1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: LFBCSUBLJDFNLB-MSOLQXFVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 562.56, ALogP 4.61, HBA 10, HBD 2, PSA 141.8, QED 0.32
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1
InChIKey: UXNRHIJPZNNDDJ-VZAVHYRXSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at SNAP tagged rat mGlu2 transfected HEK293 cells by TR-FRET assay
Measurement: EC50 = 2818 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.33, ALogP -0.07, HBA 5, HBD 4, PSA 138.95, QED 0.59
Compound (SMILES): CN(C)Cc1ccc(-c2cnc(NCc3sccc3Cl)n3cnnc23)cc1
InChIKey: JLMUQCDDWZVOBA-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 398.92, ALogP 4.18, HBA 7, HBD 1, PSA 58.35, QED 0.53
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc3cc(CO)ccc3c2)cc1
InChIKey: ZABXLCAIPKNWEY-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at beta-galactosidase enzyme fragment-fused GPR55 (unknown origin) expressed in CHOK1 cells assessed as increase in N-terminal deletion beta-galactosidase mutant-tagged beta arrestin recruitment measured for 1 sec by chemiluminescence based pathhunter assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 505.62, ALogP 4.28, HBA 5, HBD 3, PSA 98.74, QED 0.34
Compound (SMILES): CC(C)CN1CC(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)=Cc2ccccc2C1=O
InChIKey: NDTMOVCEXNAAHL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Positive allosteric modulation of human CCR5 expressed in HEK293T cells co-expressing CAMYEL assessed as increase in CCL4-induced inhibition of forskolin-stimulated cAMP accumulation after 10 mins by BRET assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 496.61, ALogP 4.08, HBA 6, HBD 2, PSA 108.47, QED 0.51
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)C(=O)NCc3ccco3)[nH]c3ccc(Cl)cc23)c1
InChIKey: WELFAQZBXUHRGH-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase His-tagged p66/p51 associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 514, ALogP 4.3, HBA 5, HBD 3, PSA 121.27, QED 0.34
Compound (SMILES): C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3ccc(Cl)cc3n2)CCN1
InChIKey: YZRNTUZWKUDHCV-LLVKDONJSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain using coumarin and fluorescein-labeled ser/thr19 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 411.9, ALogP 3.06, HBA 6, HBD 3, PSA 98.83, QED 0.61
Compound (SMILES): CCCc1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C(=O)O[11CH3])c1C
InChIKey: WLAVAJOUZGLRDS-KTXUZGJCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor (unknown origin)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.53, ALogP 4.95, HBA 4, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccncc4)cc3c21
InChIKey: PFJJWRSPKHRESS-AWEZNQCLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 1139 nM (pChEMBL 5.940000057220459)
Descriptors: MW 369.4, ALogP 4.79, HBA 5, HBD 0, PSA 56.49, QED 0.46
Compound (SMILES): COc1ccc(C2(C)CCCc3nc(SCc4ncccn4)n(-c4ccc(F)cc4)c32)cc1OC
InChIKey: OGNULPYWJCAAHE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 490.6, ALogP 5.75, HBA 7, HBD 0, PSA 62.06, QED 0.31
Compound (SMILES): Cc1nccn1Cc1ccc(C#Cc2ccc3c(c2)CC[C@@H]3N[C@H](C(=O)NO)[C@@H](C)O)cc1
InChIKey: DLWUDLKHEZAEEK-XATISFHKSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 444.54, ALogP 2.47, HBA 6, HBD 4, PSA 99.41, QED 0.27
Compound (SMILES): OC1CN(C(=S)SSC(=S)N2CC(O)C2)C1
InChIKey: LUDFFWSZIVFLDH-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 296.46, ALogP 0.29, HBA 6, HBD 2, PSA 46.94, QED 0.49
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(F)c2)cc1
InChIKey: VGJMDNZGKSVVMK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 479.62, ALogP 6.37, HBA 4, HBD 0, PSA 30.93, QED 0.35
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2F)ncn1
InChIKey: OQYCSFMEJBOYOR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 383.38, ALogP 4.1, HBA 6, HBD 3, PSA 97.4, QED 0.59
Compound (SMILES): CCc1nc2ccc(C3CCN(S(=O)(=O)CCCN(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: UBTDMKAOXXTVRQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 584.79, ALogP 5.39, HBA 8, HBD 0, PSA 74.05, QED 0.25
Compound (SMILES): COc1cc(C(=O)OC[C@H]2O[C@@H](OCCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
InChIKey: OPMMOWGCQYEHCB-ZFVIQDPVSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 61100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 480.47, ALogP 0.43, HBA 11, HBD 6, PSA 175.37, QED 0.17
Compound (SMILES): CC(=O)N1CCN(c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2)CC1
InChIKey: DLECKXZKHFEHCC-RSXGOPAZSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 438.59, ALogP 3.33, HBA 4, HBD 0, PSA 30.03, QED 0.72
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1
InChIKey: UGKFAPJXEKVBHI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.57, ALogP 4.24, HBA 9, HBD 2, PSA 88.09, QED 0.59
Compound (SMILES): O=C(O)C1=Cc2ccc(S(F)(F)(F)(F)F)cc2OC1C(F)(F)F
InChIKey: ANVUBOGVSXRMJT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.22, ALogP 5.14, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(OCCc4ccccc4)c3)SC2=S)cc1
InChIKey: JACVEGPSJFGJPR-KQWNVCNZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 475.59, ALogP 5.41, HBA 5, HBD 1, PSA 66.84, QED 0.35
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CCOC4)c23)CC1
InChIKey: NFLFLOILTJLHFS-KAOCOCSGSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 329.45, ALogP 2.75, HBA 5, HBD 2, PSA 66.07, QED 0.9
Compound (SMILES): CCCCN(CC(=O)NCc1ccccc1)C(=O)CCCCCn1cc[n+](C)c1/C=N\O.[I-]
InChIKey: QXUPKICIZNIARY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of tabun inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: Kd = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 442.58, ALogP 2.63, HBA 5, HBD 2, PSA 90.81, QED 0.15
Compound (SMILES): N#C/C(=N\Nc1ccc(C(F)(F)F)c(Cl)c1)C(=O)c1noc2ccccc12
InChIKey: LDYLGZUBSMGFNY-ZMOGYAJESA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Antagonist activity at mouse EPAC2 assessed as inhibition of EPAC2-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 392.72, ALogP 4.67, HBA 6, HBD 1, PSA 91.28, QED 0.4
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)CCc1ccc(Cl)cc1
InChIKey: OORVORQQRFFONK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 371.25, ALogP 3.06, HBA 4, HBD 1, PSA 71.93, QED 0.77
Compound (SMILES): O=C(O[C@H](CCO)C(F)(F)F)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1
InChIKey: MNVLLKKYVAHOTB-WTTBNOFXSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using fluorogenic-7HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 413.37, ALogP 3.11, HBA 5, HBD 1, PSA 67.59, QED 0.77
Compound (SMILES): C[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)CCO1
InChIKey: MCOALEWLKMMXIW-MRVPVSSYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused MR LBD (unknown origin) expressed in human Huh7 cells assessed as inhibition of aldosterone-induced transcriptional activity after 3 hrs by luciferase reporter gene assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 249.27, ALogP 0.64, HBA 5, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): CCCC(NC(=O)/C(=C/c1ccccc1)CN1CCC(C)(c2cccc(O)c2)C(C)C1)C(=O)O
InChIKey: NSSISFSUFSPGSK-CJLVFECKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at recombinant human MOR expressed in HEK293T cells assessed as reduction in DAMGO-induced inhibition of forskolin-stimulated cAMP level preincubated for 15 to 20 mins followed by DAMGO and forskolin addition by GloSensor assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 464.61, ALogP 4.44, HBA 4, HBD 3, PSA 89.87, QED 0.48
Compound (SMILES): CCN(CC)c1nc2c(Cn3nc(C(=O)O)cc3C)cc(Cl)cc2s1
InChIKey: JXCJHGVPDXUWCB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 378.89, ALogP 4.05, HBA 6, HBD 1, PSA 71.25, QED 0.7
Compound (SMILES): CCCCCC[C@H]1C(=O)O[C@@H]1C(=O)NCCCC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: XDCPTKKQNAGZNF-XQFUHLNNSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS thioster domain preincubated for 30 mins followed by 4-methylumbelliferyl heptanoate substrate addition measured every 5 mins for 60 mins by fluorescence assay
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 609.72, ALogP 3.94, HBA 8, HBD 3, PSA 149.13, QED 0.12
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cncnc2)c1
InChIKey: XLUQUKJVLXWCSN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 588.63, ALogP 5.72, HBA 6, HBD 2, PSA 90.46, QED 0.29
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCNC4)cn1
InChIKey: WBQPILUAZCONNJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 352.4, ALogP 0.25, HBA 9, HBD 2, PSA 106.49, QED 0.68
Compound (SMILES): CC(C)Cc1cc(CNS(=O)(=O)c2cccc3cccnc23)nn1-c1ccc(F)cc1
InChIKey: AEOJHOWLRNVRDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6R expressed in human HeLa cells assessed as inhibition of 5-HT-induced cAMP levels pre-treated for 10 mins before 30 mins stimulation with 5-HT by D2-dye based HTRF assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 438.53, ALogP 4.24, HBA 5, HBD 1, PSA 76.88, QED 0.47
Compound (SMILES): FC1(F)CCC(C(CC2CCCCN2)C2CCCCC2)CC1
InChIKey: JRCYNFACSZBPNM-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: Inhibition of Wistar rat heart mitochondrial CPT-1 assessed as reduction in conversion of palmitoyl CoA and L-carnitine into palmitoylcarnitine preincubated for 3 mins followed by L-carnitine and palmitoyl CoA addition measured for 3.5 mins by spectrophotometric analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.48, ALogP 5.54, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3F)nc12
InChIKey: MMSHMIINEQXXDW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.49, ALogP 3.61, HBA 8, HBD 1, PSA 85.81, QED 0.6
Compound (SMILES): Cc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSCCC(=O)N3CN4CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CSCCC4=O)cc1
InChIKey: QREKRMIJELVKCO-WDMUSLQMSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 2156.65
Compound (SMILES): CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/O)C[C@H]1[C@@H]2C(=O)OC
InChIKey: AZMOSMZXKJAPQI-GZYZUKCASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 = 16740 nM (pChEMBL 4.78000020980835)
Descriptors: MW 369.47, ALogP 3.04, HBA 5, HBD 2, PSA 77.92, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: JFPVABWUQNRDDL-VBOOUTDYSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 676.87, ALogP 3.18, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: DGBPHVJNQKKVIM-DHUJRADRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 650.78, ALogP 6.41, HBA 5, HBD 3, PSA 111.1, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(F)cc32)cc1
InChIKey: ODAKLUHOELCGDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 558 nM (pChEMBL 6.25)
Descriptors: MW 393.43, ALogP 1.12, HBA 5, HBD 4, PSA 125.68, QED 0.46
Compound (SMILES): CCn1nc(-c2cccc3ccccc23)cc1-c1ccnn1C
InChIKey: IJSYXRKKRCMDTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 >= 3460 nM (pChEMBL 5.460999965667725)
Descriptors: MW 302.38, ALogP 4.12, HBA 4, HBD 0, PSA 35.64, QED 0.57
Compound (SMILES): COC(C)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2
InChIKey: GZKNPZYWFSQGAJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 409.31, ALogP 4.2, HBA 3, HBD 1, PSA 62.4, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[C@H](CS)C(N)=O
InChIKey: FSHWQSOPFPLYFF-UGPOCKJXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 4187.69
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1cccc(-c2ccccn2)c1
InChIKey: IDRSIECSFBERRJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 359.43, ALogP 3.84, HBA 4, HBD 1, PSA 54.46, QED 0.77