lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(C(F)(F)F)cc1)c1n2CC[C@H]1CC(=O)O
InChIKey: BEQASZAURDGDEF-NSHDSACASA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at DP1 receptor (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 487.5, ALogP 5.32, HBA 5, HBD 1, PSA 76.37, QED 0.49
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1C(F)(F)F)C2
InChIKey: MJZHQDFQFZDHJV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Partial agonist activity at human EP4 receptor expressed in HEK293-AEQ17 cells assessed as cAMP accumulation by aequorin luminescence assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 473.45, ALogP 5.44, HBA 4, HBD 1, PSA 76.07, QED 0.49
Compound (SMILES): CCCC(=O)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: MZWOOQCTMMZMHY-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 447.5, ALogP 5.53, HBA 2, HBD 1, PSA 52.65, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1
InChIKey: NODCQQSEMCESEC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 382.39, ALogP 5.18, HBA 3, HBD 2, PSA 53.6, QED 0.5
Compound (SMILES): CCC(c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl)n1ccnc1
InChIKey: MUMWOVRXFJCTOX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 460.8, ALogP 6.73, HBA 5, HBD 0, PSA 38.88, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](C)C(=S)N1C[C@H](O)C[C@H]1C(=S)NCc1ccc(-c2scnc2C)cc1
InChIKey: NPFDMJWSPHYAKU-VHSSKADRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VBC complex (unknown origin) assessed as reduction of FAM-labelled HIF1alpha peptide binding by fluorescence polarization assay
Measurement: Kd > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 462.67, ALogP 2.82, HBA 6, HBD 3, PSA 77.49, QED 0.57
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CN(C)CC(=O)Nc3ccc(C#N)cc3)ccc21
InChIKey: NMDBHVWZSGDBHQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.52, ALogP 4.2, HBA 5, HBD 2, PSA 90.16, QED 0.45
Compound (SMILES): O=C(CN1CCC(Oc2ccccc2)(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)C1)N1CCN(c2ccc(-c3ncccn3)cc2)CC1
InChIKey: ZLYPXKDLYCJOOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 696.79, ALogP 5.64, HBA 8, HBD 2, PSA 119.58, QED 0.2
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: XYGMVUOKOXVXQK-DEOSSOPVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 507.59, ALogP 2.44, HBA 6, HBD 2, PSA 124.89, QED 0.2
Compound (SMILES): COc1ccccc1-c1csc(-c2ncccn2)n1
InChIKey: UTOZORNWGXEUCL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in supersomes (unknown origin) using 7-methoxy-4-trifloromethyl coumarone as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1181.36 nM (pChEMBL 5.929999828338623)
Descriptors: MW 269.33, ALogP 3.28, HBA 5, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): COc1nc(Nc2ccc(C(=O)N(C)C)cc2)ncc1-c1ccc(C(=O)O)s1
InChIKey: JOACCILDJWBJMR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expressed in Sf21 insect cells using CK2tide as substrate treated for 20 mins measured after 90 mins in presence of MgCl2 by caliper mobility shift assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 398.44, ALogP 3.36, HBA 7, HBD 2, PSA 104.65, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Br)cc3)CC2C(=O)NO)cc1
InChIKey: BSSVJZUTZZDTST-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum 3D7 FLN (55 to 1193 residues) expressed in Escherichia coli BL21 using Dabcyl-HKRHSFRMRG-EDANS as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 498.36, ALogP 1.48, HBA 6, HBD 2, PSA 116.25, QED 0.48
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccccc3C(F)(F)F)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: DYVRXKKGZCZAFB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells assessed as reduction in PGE2 production using PGH2 as substrate incubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 518.9, ALogP 7.08, HBA 4, HBD 3, PSA 79.04, QED 0.25
Compound (SMILES): Cc1cccc(C)c1C(=O)NC(c1ccncc1)C12CCC(CC1)CN2C
InChIKey: JKTKESKSMRIFSF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 363.51, ALogP 4.04, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): CN1CC2CCC1([C@H](NC(=O)c1c(N)cccc1Cl)c1ccccc1)CC2
InChIKey: DMUSIJAABIIKCS-YOMPXFNTSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 383.92, ALogP 4.27, HBA 3, HBD 2, PSA 58.36, QED 0.78
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: XOAUGYVLRSCGBG-VAQTZUIXSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in xenopus oocytes at -80 mV holding potential by two-electrode voltage-clamp method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 3826.66
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(OC)ccc2O)cc1
InChIKey: FTCBVBWNHHUMCA-WEVVVXLNSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Positive allosteric modulation of recombinant wild type GABAA receptor alpha3beta2gamma2S (unknown origin) expressed in HEK293 cells assessed as potentiation of GABA induced chloride current response treated every 30 secs measured for 2 to 3 secs by patch clamp method
Measurement: EC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): Cc1ccccc1CN1CCC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: NTVLCEYGKMDMPJ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.44, ALogP 4.8, HBA 2, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): CC(C)Cc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: QIIGIVFDELUNTD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 305.38, ALogP 4.8, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CN(CCCN3CCS(=O)(=O)CC3)C3CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: LDYCEGQSVCVTHS-IDGVJNQSSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 759.15, ALogP 9.62, HBA 5, HBD 1, PSA 77.92, QED 0.24
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: KZXSWXCCHYTYKP-ZKWNWVNESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 (unknown origin) expressed in human SH-SY5Y cells assessed as increase in calcium influx after 25 mins by Fluo-4 NW dye-based fluorescence assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 497.68, ALogP 6.71, HBA 5, HBD 2, PSA 84.86, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(C)(C)O)sc3c2Cl)nc1
InChIKey: HEBFYILXQPIIRX-FYJFLYSWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.95, ALogP 4.9, HBA 6, HBD 2, PSA 84.34, QED 0.58
Compound (SMILES): Cc1ccc2nc(/C(Cc3ccc(F)cc3)=N/O)oc2c1
InChIKey: WBBAJDXPROAZGT-XMHGGMMESA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 1 to 5 mins followed by substrate addition
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 284.29, ALogP 3.7, HBA 4, HBD 1, PSA 58.62, QED 0.45
Compound (SMILES): C#CCN(CC(C)C)C(=O)Cc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: QEPWSLJDAJSSLJ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 516.58, ALogP 3.63, HBA 4, HBD 4, PSA 119.22, QED 0.34
Compound (SMILES): CCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1
InChIKey: PVQVFVACJIWZEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Binding affinity to human full length wild-type TBK1 expressed in mammalian expression system
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 462.39, ALogP 4.44, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): O=C1C=CC(=O)N1c1cnc(Cl)nc1Nc1ccccc1
InChIKey: GEAPHNREUPVVPE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.71, ALogP 2.3, HBA 5, HBD 1, PSA 75.19, QED 0.7
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)cc3)ccc21
InChIKey: JQVHQIWDFKPLBY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 438.53, ALogP 5.68, HBA 4, HBD 2, PSA 86.92, QED 0.39
Compound (SMILES): CCCCCCCCN1CCC(c2cccc(O)c2)C1
InChIKey: INHLBBQJFLVLRB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 275.44, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(C(=O)N[C@@H](Cc2cccnc2)C(=O)NC2(C#N)CC2)s1
InChIKey: SLEOPCUPIURCHM-AWEZNQCLSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 488.5, ALogP 3.08, HBA 7, HBD 2, PSA 112.7, QED 0.53
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C2CCC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: LAILWPXCJXIJHN-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.43, ALogP 2.19, HBA 5, HBD 2, PSA 113.01, QED 0.41
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cc(C(=O)Nc3cc(C4CC4)ccc3F)c3c(c2[nH]1)CC(C)(C)O3
InChIKey: MOICVXMOMQNYIF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells assessed as reduction in PGE2 production using PGH2 as substrate incubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 504.99, ALogP 7.25, HBA 4, HBD 3, PSA 79.04, QED 0.27
Compound (SMILES): CSc1ncccc1C(=O)N[C@H](c1ccccc1)C12CCC(CC1)CN2C
InChIKey: PCQNVXFQLZSQQE-COFLGROHSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 381.55, ALogP 4.15, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCN3CCOCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: QGUKVYYCTLBDPV-WCENMHOUSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 657, ALogP 8.96, HBA 4, HBD 2, PSA 61.8, QED 0.22
Compound (SMILES): COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccoc12
InChIKey: HDEWDYLMBPPJSZ-BVRKHOPBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.49, ALogP 7.33, HBA 4, HBD 1, PSA 45.84, QED 0.22
Compound (SMILES): CN1CC2CCC1([C@H](NC(=O)c1c(Cl)ccnc1Cl)c1ccccc1)CC2
InChIKey: AXLOYHIDALTBFN-TUVDCLKLSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 404.34, ALogP 4.73, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(C(=O)O)[nH]1
InChIKey: LNIUXLRCRQPZNJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length recombinant human untagged ERalpha expressed in Sf insect cells by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.41, ALogP 4.61, HBA 2, HBD 3, PSA 73.32, QED 0.7
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PXCCGCCJTWVZKL-VRPROWQSSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 444.61, ALogP 5.71, HBA 4, HBD 1, PSA 80.67, QED 0.31
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(C3CC3)cc2)c1
InChIKey: YSLNSTXNXMRWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 335.36, ALogP 3.42, HBA 5, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): COc1nc(C)nc(OC)c1N1CCCn2c1nc1c(Cl)ccc(C(OC(F)F)C(F)(F)F)c12
InChIKey: JTLZZKGUHLRGOA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 507.85, ALogP 5.19, HBA 8, HBD 0, PSA 74.53, QED 0.43
Compound (SMILES): Oc1n[nH]c2cc(Cl)ccc12
InChIKey: HYUKOSIGBXAOSL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAAO using D-KYN as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by FP-6300-based fluorescence spectrometry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 168.58, ALogP 1.92, HBA 2, HBD 2, PSA 48.91, QED 0.63
Compound (SMILES): CC(=O)NCC(=O)Nc1ccc2cnn(-c3cncc(C#N)n3)c2c1
InChIKey: PFLXIJQLSJAMPX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expressed in Sf21 insect cells using CK2tide as substrate treated for 20 mins measured after 90 mins in presence of MgCl2 by caliper mobility shift assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 335.33, ALogP 0.76, HBA 7, HBD 2, PSA 125.59, QED 0.72
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2ccc(C(=O)OC)nc2)CC1
InChIKey: RYCMKMSNCSIHOI-QHCPKHFHSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 521.62, ALogP 1.72, HBA 7, HBD 2, PSA 120.94, QED 0.25
Compound (SMILES): CCc1ccc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)cc1OCCOC
InChIKey: LEEQHZYWNIUYJZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 9.85 nM (pChEMBL 8.010000228881836)
Descriptors: MW 451.61, ALogP 4.74, HBA 5, HBD 0, PSA 48, QED 0.49
Compound (SMILES): Cc1c(-c2ccc(-c3cccnc3F)cc2)nc2ccc(Cl)cc2c1C(=O)O
InChIKey: ZWHKBNUSMBJUCE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 392.82, ALogP 5.76, HBA 3, HBD 1, PSA 63.08, QED 0.45
Compound (SMILES): Cc1cccc(C)c1C(=O)NC(c1ccccc1)C12CC(CN1)C2
InChIKey: WUPVXOQYEAWARY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 320.44, ALogP 3.53, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1)[C@@H]1CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: KLXUKSQURHRDNX-HHHXNRCGSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 601.69, ALogP 5.4, HBA 6, HBD 2, PSA 107.11, QED 0.26
Compound (SMILES): COc1ccc(N2CCN(CCc3ccc(COc4ccc5c(c4)CCCC5)cc3)CC2)cc1.Cl.Cl
InChIKey: INIHXSQSXYZCJP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at alpha 1A adrenergic receptor (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 57.58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 456.63, ALogP 5.52, HBA 4, HBD 0, PSA 24.94, QED 0.45
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)ccc21
InChIKey: YZXBADGLQJPLTF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 506.53, ALogP 6.7, HBA 4, HBD 2, PSA 86.92, QED 0.29
Compound (SMILES): Cn1ccc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCOC[C@@H]4O)c4nc(CO)ccc43)cc2)n1
InChIKey: IYMGWRWFWMOISB-GMAHTHKFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as increase in ACh-induced intracellular calcium level preincubated for 10 mins followed by ACh addition measured every 2 secs for 80 secs by Fluo-4 dye-based FLIPR assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 461.52, ALogP 1.86, HBA 8, HBD 3, PSA 114.43, QED 0.4
Compound (SMILES): COC(=O)N1CCN(C(=O)CNC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIKey: PEFSKJGXVIZGLW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 386.41, ALogP 0.88, HBA 6, HBD 1, PSA 101.07, QED 0.84
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(C(=O)CC#N)C1
InChIKey: NSQLMHCVPLHMQU-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 284.32, ALogP 0.91, HBA 5, HBD 1, PSA 88.91, QED 0.9
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)N(C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1
InChIKey: HJQZQXZRLXDTSD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.61, ALogP 3.77, HBA 8, HBD 3, PSA 114.96, QED 0.39
Compound (SMILES): CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(S(C)(=O)=O)c(F)c1)C2
InChIKey: FOXMOSCAVMWYEE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by HTRF assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 441.57, ALogP 4.43, HBA 5, HBD 0, PSA 72.91, QED 0.59
Compound (SMILES): CCN(CCCCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccccc1
InChIKey: CQVZTWOZSOUXDE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 428.6, ALogP 5.16, HBA 6, HBD 0, PSA 43.7, QED 0.37
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCN3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: NXTKEAGAJLZRBP-KRMOPOIMSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS/15 mg/ml HSA by luciferase reporter gene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 655.02, ALogP 10.11, HBA 3, HBD 2, PSA 52.57, QED 0.22
Compound (SMILES): CC(=O)Nc1ccccc1-c1cccc2c3ccccc3n(Cc3ccccc3)c12
InChIKey: NDDVFBQBSZISGB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.49, ALogP 6.47, HBA 2, HBD 1, PSA 34.03, QED 0.37
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: BUCZDHCYRXRELM-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 410.9, ALogP 6.82, HBA 1, HBD 2, PSA 44.89, QED 0.34
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2cscn2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: DAXPIFKEDPGTSP-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 2371 nM (pChEMBL 5.619999885559082)
Descriptors: MW 416.51, ALogP 3.32, HBA 5, HBD 2, PSA 94.88, QED 0.62
Compound (SMILES): Clc1ccc(C2CCNCC23CCOCC3)cc1Cl
InChIKey: PVWFBVCEQJHHNP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.23, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): N#CCN(Cc1ccccc1)C(=O)c1ccc2c([N+](=O)[O-])ccc(O)c2n1
InChIKey: VMNHRFLDZJKJKC-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Uncompetitive inhibition of recombinant human cathepsin B endopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using Z-Arg-Arg-AMC as substrate in presence of pH 6 phosphate buffer by fluorescence assay
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 362.35, ALogP 3.01, HBA 6, HBD 1, PSA 120.36, QED 0.42
Compound (SMILES): CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WEYSOHXXGDQSKO-OEXDEUHUSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 416.6, ALogP 6.14, HBA 3, HBD 1, PSA 63.6, QED 0.42
Compound (SMILES): C[C@]12CC[C@H](OC(=O)CCCCCCCCC(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: XEGYCIKCWBJMRU-IRGTZXILSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 472.67, ALogP 6.64, HBA 4, HBD 1, PSA 80.67, QED 0.22
Compound (SMILES): O=C(/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: LSMTWHHQBZTIMN-CAOOACKPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 560.67, ALogP 6.63, HBA 4, HBD 1, PSA 53.01, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](CO)C(=O)N2C[C@@H](O)C[C@@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccncc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)NC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCNC(=O)C2CCNCC2)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2CCCCC2)C(N)=O)[C@@H](C)O)C(=O)O)CC1
InChIKey: UJEACCFINZYCAY-KELTXLTOSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount micro scintillation analysis
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 2718.38
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCC(F)F)cc2Cl)nc1
InChIKey: XCJPBCQKEBDPDB-PCAWENJQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.82, ALogP 4.71, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZPVGXZUMTFQKGH-TYWUACCTSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 388.5, ALogP 4.15, HBA 4, HBD 1, PSA 80.67, QED 0.44
Compound (SMILES): COc1ccc(OC2=C(Cl)C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1
InChIKey: DGSFLQGLVVBUEU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of human coxsackievirus B3 protease 3C expressed in Escherichia coli (BL21) using fluorogenic-Dabcyl-KEALFQGPPQFE-Edans as substrate after 1 hr by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 359.72, ALogP 3.51, HBA 6, HBD 0, PSA 95.74, QED 0.61
Compound (SMILES): CC1(C)c2[nH]nc(N)c2CN1C1=NC(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2N1
InChIKey: GEMZAKSGOONGIT-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.5, ALogP 3.57, HBA 7, HBD 5, PSA 137.45, QED 0.34
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C#CCOc3ccc(OC)cc3)c3c(N)ncnc32)C1
InChIKey: PZCWCEXWOKSXBZ-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using biotinylated substrate after 50 mins by HTRF assay
Measurement: IC50 = 89.62 nM (pChEMBL 7.050000190734863)
Descriptors: MW 432.48, ALogP 2.2, HBA 8, HBD 1, PSA 108.39, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCC3CC3)cc2Cl)nc1
InChIKey: VZCGWUMVIRBBSB-XGACYXMMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.88, ALogP 4.85, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)c(F)c4)n3)c2c1
InChIKey: GIMGRIKBHQXFGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Nano Luc-fused PIM3 (unknown origin) expressed in HEK293 cells using NanoGlo as substrate by NanoBRET In-cell target engagement assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 391.41, ALogP 4.14, HBA 6, HBD 2, PSA 92.93, QED 0.53
Compound (SMILES): CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: UYIPZDWQLHYZMF-ALVIGKDTSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount micro scintillation analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 2900.59
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIKey: PKNFPFFOAWITLF-RZUBCFFCSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 530.69, ALogP 3.64, HBA 7, HBD 3, PSA 120.86, QED 0.52
Compound (SMILES): CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: HDYYJHVBUIOTHM-DWCOTTCPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount micro scintillation analysis
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 2720.38
Compound (SMILES): CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UCCFYXAIFCHSML-ZBLOIMMDSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 388.55, ALogP 5.36, HBA 3, HBD 1, PSA 63.6, QED 0.4
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CC(=O)C2)C(C)(C)C)cc1
InChIKey: WHHJTGONFDCQEJ-FUPPJEDESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 526.66, ALogP 2.21, HBA 7, HBD 3, PSA 128.7, QED 0.51
Compound (SMILES): CC(C)(C)c1ccccc1NC(=O)C(=O)N1[C@@H]2CC[C@H]1CC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)C2
InChIKey: SACWSGHXTMRWOW-PNHJPXKRSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 635.61, ALogP 3.86, HBA 6, HBD 3, PSA 142.11, QED 0.22
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c([S+](C)[O-])c2)cc1
InChIKey: MGNNUHSXEBVLGO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: GAL4-RORgamma Transactivation: The RORγ transactivation model was developed from the line HG5LN, which is a HeLa line that stably expresses a luciferase reporter gene controlled by a pentamer of the GAL4 recognition domain of yeast and of a β-globin promoter. The HG5LN line was stably transfected by the DNA-binding domain (DBD) of GAL4 fused to the ROR gamma ligand-binding domain (LBD). Molecules that inhibit the ROR gamma constitutive activity reduce the luciferase expression, thus leading to a reduction in the emitted luminescence.The cells are seeded in 384-well plates (5000 cells in 45 μL/well of culture medium containing 10% fetal calf serum) and incubated for 4 hours at 37° C., 5% CO2. 5 μL of the test molecules (compounds described in the tables described above) are then added to each well and the plates are incubated for 18 hours at a temperature of 37° C. under 5% of CO2. 20 μL of luciferase substrate (Promega) are added to each well and the luminescence emitted is read by a microplate reader.The luminescence units (RLU) are normalized by positive controls (POS containing a saturated concentration of benzenesulfonamide, N-(2,2,2-trifluoroethyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]) and negative controls (NEG containing DMSO): % inhibition=((RLU−NEG)*100)/(POS−NEG). The IC50 values are calculated from a 4-parameter logistic model using the XLFit software (IDBS).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 493.69, ALogP 4.64, HBA 5, HBD 0, PSA 78.9, QED 0.45
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(NCCN2CCN(C)CC2)nc(Nc2ccc(C#N)cc2)c1
InChIKey: PZEAPWPRGRDPCX-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 507.64, ALogP 5.3, HBA 8, HBD 2, PSA 100.24, QED 0.38
Compound (SMILES): c1cnc(-c2nc(-c3ccco3)cs2)nc1
InChIKey: CAHQZYXVLGMQBD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in supersomes (unknown origin) using 7-methoxy-4-trifloromethyl coumarone as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 2600.71 nM (pChEMBL 5.579999923706055)
Descriptors: MW 229.26, ALogP 2.86, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3C(F)(F)F)c(O)c(O)c12
InChIKey: SNMXMINPRQEODK-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 535.37, ALogP 4.9, HBA 7, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CCN(c3noc(C(F)(F)F)n3)CC2)nc1
InChIKey: GFFLSJBMXRHKLW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.37, ALogP 2.05, HBA 10, HBD 0, PSA 117.09, QED 0.59
Compound (SMILES): O=C(O)/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCSc3cc(F)ccc32)cc1
InChIKey: WOGJMLXFQCHZRU-KGVSQERTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 418.49, ALogP 6.08, HBA 3, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2c1
InChIKey: NSFHKEHMHBXTJK-QBNMFFNISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.5, ALogP 2.43, HBA 8, HBD 2, PSA 103.83, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)OC(=O)CCCCCCNC(=O)CCCCCCC
InChIKey: OZVNTDXABVILHF-WVIMUZHZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Inhibition of biotin labelled Pam2CSK4 binding to His tagged human TLR2 after 45 mins by AlphaScreen assay
Measurement: IC50 = 3373 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1286.82
Compound (SMILES): C#CCCCC(=O)OC(C)(C)[C@H]1CC[C@]2(CO2)[C@@H](OC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)C1
InChIKey: OUZLIMFGHKWCDE-ODSVIUALSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of PGAM1 in human MDA-MB-231 cells using 3-PGA as substrate after 2 hrs in by UV-vis spectrophotometric method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 600.71, ALogP 5.61, HBA 7, HBD 2, PSA 119.25, QED 0.09
Compound (SMILES): CCN(CC)c1cccc2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl
InChIKey: QPDUCLPUDGAQHR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 389.33, ALogP 5.73, HBA 4, HBD 0, PSA 24.3, QED 0.57
Compound (SMILES): O/N=C(\Cc1ccc(F)cc1)c1nc2ccc(Cl)cc2o1
InChIKey: GFJMRBBIGBXGDK-CPNJWEJPSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 1 to 5 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.71, ALogP 4.04, HBA 4, HBD 1, PSA 58.62, QED 0.45
Compound (SMILES): Cc1ccc2nc(-c3ccc(-c4cccnc4Cl)cc3)c(C)c(C(=O)O)c2c1
InChIKey: WVAMYIRZYBRRFX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 388.85, ALogP 5.93, HBA 3, HBD 1, PSA 63.08, QED 0.44
Compound (SMILES): Nc1nc2cc(-c3ccccc3)cc(CC(=O)O)c2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: FSMNBGWEFVUIAV-JTHBVZDNSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 455.51, ALogP 4.19, HBA 6, HBD 2, PSA 107.44, QED 0.45
Compound (SMILES): CN(C)CC(c1ccc(OC(=O)c2ccccc2)cc1)C1(O)CCCCC1
InChIKey: LJFGPSMWRMHOSM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO cells assessed as reduction of [3H]-5-HT re-uptake preincubated for 10 mins followed by [3H]-5-HT addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 367.49, ALogP 4.25, HBA 4, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): Cc1sc(-c2ccc(C(=O)O)cc2)nc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: YRZNHBLQJUPPIB-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transactivation of GST-tagged RARalpha LBD (unknown origin) assessed as fluorescein-labelled coactivator peptide recruitment measured after 4 hrs by TR-FRET analysis
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 405.56, ALogP 6.83, HBA 3, HBD 1, PSA 50.19, QED 0.52