lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C(F)(F)F.Oc1ccc(C2NCCc3cc(O)c(O)cc32)cc1
InChIKey: ZQINIHNTEAACNY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full-length LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) cells using H3K4me2 peptide as substrate incubated for 0.5 hrs by Amplex Red assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 257.29, ALogP 2.04, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CN(C)C(CNC(=O)Nc1ccc(Cl)c(Cl)c1)c1cccc(F)c1
InChIKey: LGUUKYRTEFGGIR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO-K1 cells co-expressed with Galphai by cAMP assay
Measurement: EC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 370.25, ALogP 4.56, HBA 2, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)c1cccn1Cc1ccc(Cl)cc1
InChIKey: JCBPCZLSIMXEJR-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.98, ALogP 4.7, HBA 6, HBD 2, PSA 93.09, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccc(O)c(Cl)c3)sc2c1
InChIKey: RAAWJIBSNWQJRW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of human recombinant 17beta-HSD10 expressed in bacterial expression system assessed as decrease in NADH using acetoacetyl-CoA as substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 397.87, ALogP 3.7, HBA 6, HBD 3, PSA 108.39, QED 0.58
Compound (SMILES): N#Cc1ccc2c(c1)c(C(=O)Nc1scnc1C(=O)O)cn2Cc1ccccn1
InChIKey: YUGFHWXZQLEUKC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid production using xanthine as substrate preincubated for 25 mins followed by substrate addition and measured for first 2 mins by spectrophotometric analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 403.42, ALogP 3.36, HBA 7, HBD 2, PSA 120.9, QED 0.53
Compound (SMILES): Cc1nsc(-c2nnc3n2C2(CC2)CN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: AUYCVABWRAIGFL-SNVBAGLBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 2.95, HBA 7, HBD 0, PSA 76.8, QED 0.68
Compound (SMILES): O=C1Nc2c(Cl)ccc(Oc3ccccc3-c3nnn[nH]3)c2C2(CCCCC2)N1
InChIKey: WAEAUISVAAJULT-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant PDE7A1 (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate preincubated for 15 mins followed by compound addition and measured after 1 hr by liquid scintillation method
Measurement: IC50 < 0.15 nM (pChEMBL 9.824000358581543)
Descriptors: MW 410.87, ALogP 4.61, HBA 5, HBD 3, PSA 104.82, QED 0.58
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccc(Cl)cc4)oc23)[C@H](O)C1
InChIKey: FCFFVWVNHNTDDA-RYNAVBMUSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.88, ALogP 3.82, HBA 6, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cc(Cl)cc(Cl)c4O)CC3=O)ccc21
InChIKey: FPNQNDPJNRIPJK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.29, ALogP 5.24, HBA 5, HBD 1, PSA 79.2, QED 0.65
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(N(C)C)cc2)[C@@H]3C)n1
InChIKey: OGWCCXMHEKQYHY-LLVKDONJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.48, ALogP 2.39, HBA 8, HBD 0, PSA 80.04, QED 0.69
Compound (SMILES): CN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIKey: KLQSXYGZYXZPAC-BHIYHBOVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.49, ALogP 2.49, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(-c4ccnn4C)cc2)[C@@H]3C)n1
InChIKey: IYSYVZOWDXOTCS-GFCCVEGCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.5, ALogP 2.72, HBA 9, HBD 0, PSA 94.62, QED 0.51
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCCN(CCCF)CC3)ccc12
InChIKey: ILTCSLQMYIWLAW-GJZUVCINSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 451.59, ALogP 5.13, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H]3CCCN(C)C3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: PNRLTVYJDJFEBK-FMISNLGASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 552.89, ALogP 7.22, HBA 3, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): CC(C)c1noc(N2CCC(Oc3ncnc4c(-c5ccc(S(C)(=O)=O)cc5F)csc34)CC2)n1
InChIKey: SIJYWJHWIFWIOX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells preincubated for 5 hrs followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 517.61, ALogP 4.46, HBA 10, HBD 0, PSA 111.31, QED 0.37
Compound (SMILES): CC(=O)N[C@H](C)[C@H](CCCCCCCCCCCC[C@H](OC(C)=O)[C@@H](C)NC(C)=O)OC(C)=O
InChIKey: WFYHRNCXGQVBTB-RGOSMPGBSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 over expressed in HEK293 cells assessed as increase in intracellular calcium level by measuring efficacy by Fluo4-AM based assay
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 484.68, ALogP 4.58, HBA 6, HBD 2, PSA 110.8, QED 0.21
Compound (SMILES): O=C(Nc1cnccc1C(=O)NCCCO)c1csc(-c2c(F)cccc2F)n1
InChIKey: KKZRDKOIERIUJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 418.43, ALogP 2.85, HBA 6, HBD 3, PSA 104.21, QED 0.51
Compound (SMILES): O=C(O)C(F)(F)F.Oc1cc2c(cc1O)C(c1ccccc1Br)NCC2
InChIKey: UVYLWIRXDAEPDB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full-length LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) cells using H3K4me2 peptide as substrate incubated for 0.5 hrs by Amplex Red assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 320.19, ALogP 3.1, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: GZKKJKLQMUSIDJ-VMPITWQZSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 370.75, ALogP 5.27, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): COC(=O)c1c(N)sc(C(=O)Nc2ccc(C)cc2C)c1C
InChIKey: PNDBTKYGUJHZJB-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 318.4, ALogP 3.29, HBA 5, HBD 2, PSA 81.42, QED 0.85
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3cccc(Br)c3)S(=O)(=O)c3ccc(NCCOc4ccccc4)c([N+](=O)[O-])c3)ccc2o1
InChIKey: PAPARKXYSMJYIU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 666.51, ALogP 6.69, HBA 8, HBD 2, PSA 152.22, QED 0.08
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(C3CCN(S(=O)(=O)C(C)C)CC3)cc2)n1
InChIKey: LGDNWJSCBFAXPC-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 531.68, ALogP 6.08, HBA 7, HBD 1, PSA 108.21, QED 0.35
Compound (SMILES): NC(=O)c1cc[n+]2[se]c(C3(O)CCC(F)(F)CC3)c(Br)c2c1.[Cl-]
InChIKey: IHRMOUYOLMQCDG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin)
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 439.14
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc(Nc3nccc(Oc4c(C)cc(C#N)cc4C)n3)cc2F)CC1
InChIKey: WJUHXXZTMOGOLA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 510.6, ALogP 4.11, HBA 8, HBD 1, PSA 111.45, QED 0.51
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3c(C)cccc3C)cc2)no1
InChIKey: LJVIWFLORQMICB-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.47, ALogP 3.42, HBA 6, HBD 2, PSA 110.53, QED 0.61
Compound (SMILES): O=C(Nc1cnccc1OC1CCCNC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: SSRSZQAQAQQRPL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 4.29 nM (pChEMBL 8.369999885559082)
Descriptors: MW 416.45, ALogP 3.87, HBA 6, HBD 2, PSA 76.14, QED 0.66
Compound (SMILES): O=C1N[C@@H]2C[C@@H](S(=O)(=O)NCCC3CCN(Cc4ccccc4)CC3)[C@@H]2c2c(Br)cccc21
InChIKey: HHLCPCHBCLBFMM-CQOQZXRMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 532.5, ALogP 3.64, HBA 4, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): COc1ccc(C[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1
InChIKey: JZBIKLKGEFCHKK-ZJQXAZLASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using Dacyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by FRET assay
Measurement: IC50 = 5335 nM (pChEMBL 5.269999980926514)
Descriptors: MW 721.78, ALogP 2.93, HBA 9, HBD 3, PSA 163.87, QED 0.24
Compound (SMILES): COC(=O)c1c(N)sc(C(=O)Nc2ccc(C#N)cc2)c1C
InChIKey: JSEXCMRVTSHWNZ-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 315.35, ALogP 2.55, HBA 6, HBD 2, PSA 105.21, QED 0.85
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc4ccsc4c2)[C@@H]3C)n1
InChIKey: XWHFGBWCVDIRBW-SNVBAGLBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 923.98 nM (pChEMBL 6.03000020980835)
Descriptors: MW 396.5, ALogP 3.54, HBA 8, HBD 0, PSA 76.8, QED 0.52
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)cc2)SC1=S
InChIKey: KQGZFTXNBJGMTQ-IZILLXMLSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 479.55, ALogP 6.22, HBA 4, HBD 1, PSA 57.61, QED 0.38
Compound (SMILES): CS(=O)(=O)n1cc2c(n1)CN(CC(=O)N1C(=O)S/C(=C\c3ccc(F)c(F)c3)C1=O)C2
InChIKey: MGOKCEHACALLDP-WCSRMQSCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 468.46, ALogP 1.55, HBA 9, HBD 0, PSA 109.65, QED 0.62
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2n[nH]c3ncc(S(=O)(=O)c4cccc(F)c4)cc23)cc1
InChIKey: LENIXUPJMDEFSM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin)
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 439.47, ALogP 3.25, HBA 6, HBD 2, PSA 108.05, QED 0.49
Compound (SMILES): CN(C)C(CNC(=O)NCCCc1ccccc1)c1cccc(F)c1
InChIKey: OSKUHYFOSCXVBT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressed with Galphai by cAMP assay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 343.45, ALogP 3.36, HBA 2, HBD 2, PSA 44.37, QED 0.72
Compound (SMILES): COC(=O)c1c(N)sc(C(=O)Nc2ccc(C)cc2)c1C
InChIKey: MSZLUAVEAYZPRU-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 304.37, ALogP 2.99, HBA 5, HBD 2, PSA 81.42, QED 0.85
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(OCc4ccccc4)cc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2o1
InChIKey: KJBWAUMWFOYFGU-UHFFFAOYSA-N
Target: Protein phosphatase Slingshot homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q76I76
Assay: Inhibition of N-terminal His-tagged SSH2 catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 589.67, ALogP 7.77, HBA 5, HBD 1, PSA 97.05, QED 0.18
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(CC)CC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: BDBKJGGZEQGRLM-KYIMJNNYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 554.9, ALogP 7.46, HBA 3, HBD 2, PSA 52.57, QED 0.32
Compound (SMILES): O=c1[nH]c(CC2CCCCC2)cc(O)c1C1CCN(c2ncccn2)CC1
InChIKey: UWHMPTBBICSORX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 368.48, ALogP 3.38, HBA 5, HBD 2, PSA 82.11, QED 0.86
Compound (SMILES): O=C(OCc1c(-c2ccccc2)no[n+]1[O-])c1nc(CCl)n(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: ZHSBUNIACINLPW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 by fluorometric assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 479.8, ALogP 3.67, HBA 8, HBD 0, PSA 109.98, QED 0.24
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)[C@@H]1C[C@H]1c1ccccc1
InChIKey: ULZBOWIQAWWYQH-DLBZAZTESA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.5, ALogP 3.69, HBA 5, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): CN1CC(CN2CCN(c3ccc4c(c3)[C@@H]3C[C@H]4CCN3C(=O)OCc3ccccc3)CC2)C1
InChIKey: TWPYXXHWQNMCAX-KCWPFWIISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 460.62, ALogP 3.94, HBA 5, HBD 0, PSA 39.26, QED 0.68
Compound (SMILES): O=C1C[C@@H](c2cccc(OCc3ccccc3)c2)[C@@H]2Cc3ccccc3CN12
InChIKey: ZLZMWKWCZOYXHU-ZEQRLZLVSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Binding affinity to C-terminal GFP-tagged Grin1 NMDA receptor (unknown origin) expressed in HEK293F cells assessed as dissociation constant by MST assay
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 369.46, ALogP 4.71, HBA 2, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): C=C1C[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5(C(=O)NCCCN(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIKey: QKRNPXJDAMHBKE-OMEMSDHZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 550.87, ALogP 7.45, HBA 3, HBD 1, PSA 49.41, QED 0.21
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CC[S+]([O-])CC3)c(F)c2)n1
InChIKey: FZCGDQMJGLCCMX-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 477.57, ALogP 4.87, HBA 7, HBD 1, PSA 97.13, QED 0.4
Compound (SMILES): COC(=O)c1c(N)sc(C(=O)Nc2cccc(C)c2)c1C
InChIKey: PZZMPEBMQNEMMN-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 304.37, ALogP 2.99, HBA 5, HBD 2, PSA 81.42, QED 0.85
Compound (SMILES): CC(C)CN(c1ccc2oc(C(=O)O)cc2c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FWJIWZHXZNWKPF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.88, ALogP 4.64, HBA 4, HBD 1, PSA 87.82, QED 0.64
Compound (SMILES): O=C(N/N=C/c1cccc(Cl)c1)c1cccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: QQSCKGUZPIAEEO-ZVBGSRNCSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 17.36 nM (pChEMBL 7.760000228881836)
Descriptors: MW 447.86, ALogP 1.28, HBA 6, HBD 4, PSA 153.35, QED 0.33
Compound (SMILES): N#Cc1ccc2c(c1)c(C(=O)Nc1ncc(C(=O)O)s1)cn2Cc1ccccn1
InChIKey: JEKWHNLPZFWBMY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid production using xanthine as substrate preincubated for 25 mins followed by substrate addition and measured for first 2 mins by spectrophotometric analysis
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 403.42, ALogP 3.36, HBA 7, HBD 2, PSA 120.9, QED 0.53
Compound (SMILES): O=C(Nc1ccncc1C(=O)NC1CCC(O)CC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: GOVQTOPISJLWLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 2992 nM (pChEMBL 5.519999980926514)
Descriptors: MW 458.49, ALogP 3.77, HBA 6, HBD 3, PSA 104.21, QED 0.54
Compound (SMILES): NC(=O)c1ccc2c(Br)c(C3(O)CCCCC3)[se][n+]2c1.[Cl-]
InChIKey: HHZSTMCCHJJEOS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.16
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]nc(-c4ccc(CN5CCOCC5)cc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: YEQTWRJYERBWFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 561.07, ALogP 4.97, HBA 7, HBD 2, PSA 113.1, QED 0.27
Compound (SMILES): COC(=O)c1cc[n+]2[se]c(C3([O-])CCCC3)c(Br)c2c1
InChIKey: QXUVDSNTYUIGGT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 403.13
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc2[nH]c(-c3cc(-n4cncc4C)cc(C(F)(F)F)c3)nc2c1
InChIKey: QQCHVDICKXNAEO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.42, ALogP 5.29, HBA 6, HBD 2, PSA 101.63, QED 0.37
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(-c4ccco4)cc2)[C@@H]3C)n1
InChIKey: QPVNAGVDRIEACD-CYBMUJFWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 2578.81 nM (pChEMBL 5.590000152587891)
Descriptors: MW 405.48, ALogP 4.19, HBA 7, HBD 0, PSA 77.05, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc3c(N4CCC(c5nc(C6CCCCC6)no5)CC4)ncnc23)cc1
InChIKey: YTLFNQDCOMXVSE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells preincubated for 5 hrs followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: EC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 523.68, ALogP 5.58, HBA 9, HBD 0, PSA 102.08, QED 0.33
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc2[nH]c(-c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)nc2c1
InChIKey: VAXOOAVGFDCNLW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 484.48, ALogP 4.55, HBA 6, HBD 2, PSA 90.29, QED 0.44
Compound (SMILES): c1nc(Nc2c[nH]nc2-c2nc3cc(N4CCCCC4)ccc3[nH]2)c2cc[nH]c2n1
InChIKey: NQOMVSIOAWBNKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 399.46, ALogP 3.96, HBA 6, HBD 4, PSA 114.2, QED 0.36
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: VDZJDZOXWHTWJF-SBIVBMLESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 526.85, ALogP 6.68, HBA 3, HBD 2, PSA 52.57, QED 0.3
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(-c2ccc(O)cc2)s1
InChIKey: GNAQSIJBPPKFAQ-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 313.35, ALogP 4.51, HBA 3, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C1CC(c2cccc(OCc3ccccc3)c2)C2Cc3ccccc3CN12
InChIKey: ZLZMWKWCZOYXHU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Binding affinity to C-terminal GFP-tagged Grin1 NMDA receptor (unknown origin) expressed in HEK293F cells assessed as dissociation constant by MST assay
Measurement: Kd = 496.4 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.46, ALogP 4.71, HBA 2, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): O=C(OCc1ccccc1F)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: DTIGIZPIZLMRJY-CLOONOSVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 455.55, ALogP 4.88, HBA 4, HBD 0, PSA 36.02, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: LMXVXVRNOOYSEV-CYBMUJFWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 453.33, ALogP 6.2, HBA 4, HBD 2, PSA 79.9, QED 0.34
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(C)=O)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: UNAZBVQGUMJVAS-SMHPFREUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 540.66, ALogP 4.54, HBA 6, HBD 1, PSA 77.1, QED 0.41
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.Oc1cc2c(cc1O)C(c1ccc(C3NCCc4cc(O)c(O)cc43)cc1)NCC2
InChIKey: KGMZYUVPQWPFOR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full-length LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) cells using H3K4me2 peptide as substrate incubated for 0.5 hrs by Amplex Red assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 404.47, ALogP 2.98, HBA 6, HBD 6, PSA 104.98, QED 0.37
Compound (SMILES): Cc1nc(Nc2c[nH]nc2-c2nc3cc(C)c(C)cc3[nH]2)c2cc[nH]c2n1
InChIKey: UBPXIBOMCPFZBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 154.3 nM (pChEMBL 6.809999942779541)
Descriptors: MW 358.41, ALogP 3.89, HBA 5, HBD 4, PSA 110.96, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2sc(N)c(C#N)c2C)c(C)c1
InChIKey: IHNCVAKOWQBSFJ-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 2667 nM (pChEMBL 5.570000171661377)
Descriptors: MW 285.37, ALogP 3.38, HBA 4, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): C=CC(=O)Nc1cccc(-c2n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)c1
InChIKey: SDAZGCIWAHIWDE-CYBMUJFWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 453.33, ALogP 6.2, HBA 4, HBD 2, PSA 79.9, QED 0.34
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(OC)cc3)cc2)SC1=S
InChIKey: UWANZIPNLUYELJ-QIYXJHPLSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 441.57, ALogP 5.21, HBA 5, HBD 1, PSA 66.84, QED 0.45
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccccc3)S(=O)(=O)c3ccc(NCCOc4ccccc4)c([N+](=O)[O-])c3)ccc2o1
InChIKey: OWNJLWABGTYYJS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 10280 nM (pChEMBL 4.989999771118164)
Descriptors: MW 587.61, ALogP 5.93, HBA 8, HBD 2, PSA 152.22, QED 0.1
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@H]2C[C@@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: TYIUBVMXOWXQTD-SQJMNOBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 437.56, ALogP 4.74, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): COc1cccc2c1ccn2C[C@H](O)CN1CCc2ccccc2C1
InChIKey: OTMOYYOSMGXDTI-GOSISDBHSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 336.44, ALogP 3.07, HBA 4, HBD 1, PSA 37.63, QED 0.78
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1ccc(-c2cccc(F)c2)s1
InChIKey: FSHVLRNVGDIWJV-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 313.35, ALogP 4.51, HBA 3, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3C)n1
InChIKey: WMONNPWIZXVBKG-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 70.85 nM (pChEMBL 7.150000095367432)
Descriptors: MW 408.31, ALogP 4.23, HBA 6, HBD 0, PSA 63.91, QED 0.64
Compound (SMILES): O=C(Nc1cccc(B(O)O)c1)c1ccc(-c2cccc(F)c2)s1
InChIKey: GGLLORHKPNDXGU-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 341.17
Compound (SMILES): Cc1cc2nc(-c3n[nH]cc3Nc3ccnc4[nH]ccc34)[nH]c2cc1C
InChIKey: NDFHZZXXAXBWGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 343.39, ALogP 4.19, HBA 4, HBD 4, PSA 98.07, QED 0.39
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)c(F)c2)n1
InChIKey: BUBDRBUVYLVTFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 496.57, ALogP 3.72, HBA 8, HBD 1, PSA 111.45, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3nc(C)c4ccccn34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: HIEXYXRQVFNNFA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 500.61, ALogP 3.97, HBA 9, HBD 2, PSA 99.92, QED 0.32
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]nc(-c4ccc(N5CCOCC5)nc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: KWSSUPFLCWAJAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 548.03, ALogP 4.37, HBA 8, HBD 2, PSA 125.99, QED 0.3
Compound (SMILES): CNc1sc(C(=O)Nc2ccc(C)cc2C)c(C)c1C(=O)OC
InChIKey: JUVXTLRSCSVYEN-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.43, ALogP 3.75, HBA 5, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): COCCCN1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: ZTXUPPVTVPOTMG-GJZUVCINSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 449.6, ALogP 4.42, HBA 5, HBD 0, PSA 45.25, QED 0.59
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1ccc(-c2ccc(F)cc2)s1
InChIKey: CJNKSLXCYHHVJF-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.35, ALogP 4.51, HBA 3, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): CC#CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(C)cccn34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: ZWQQWVVEDSCTSX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 512.62, ALogP 3.81, HBA 9, HBD 2, PSA 99.92, QED 0.33
Compound (SMILES): COC(=O)c1cc[n+]2[se]c(C3(O)C4CC5CC(C4)CC3C5)c(Br)c2c1.[Cl-]
InChIKey: AHOIBLBZZWCHLD-UHFFFAOYSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.25
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1
InChIKey: DDPFXLZTGHEAHV-ZVBGSRNCSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 18.36 nM (pChEMBL 7.739999771118164)
Descriptors: MW 431.41, ALogP 0.77, HBA 6, HBD 4, PSA 153.35, QED 0.34
Compound (SMILES): O=C(N/N=C/c1ccccc1Br)c1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1
InChIKey: JVFBJYXAFHVQTJ-ZVBGSRNCSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 178.43 nM (pChEMBL 6.75)
Descriptors: MW 492.31, ALogP 1.39, HBA 6, HBD 4, PSA 153.35, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(C(=O)Nc3cccc(F)c3)s2)cc1
InChIKey: KPDIKAAFTSSBOD-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 375.45, ALogP 4.21, HBA 4, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cccc(NS(=O)(=O)c3c[nH]c(=O)[nH]c3=O)c2)cc1
InChIKey: LAUUJVUFDOALRD-UFFVCSGVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 42.39 nM (pChEMBL 7.369999885559082)
Descriptors: MW 427.44, ALogP 0.94, HBA 6, HBD 4, PSA 153.35, QED 0.34
Compound (SMILES): O=C1NC(=S)NC(=O)C1Cc1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIKey: FPQIVIYRBJOJHY-UHFFFAOYSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 453.75, ALogP 3.37, HBA 4, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(-c4ccc(Cl)cc4)cc3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2o1
InChIKey: NGQDFEOKUTUJRV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 597.43, ALogP 7.41, HBA 6, HBD 1, PSA 130.96, QED 0.15
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(-c2ccc(B(O)O)cc2)s1
InChIKey: MKYDHIYMDPCSQA-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 341.17
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc(B(O)O)ccc1F)C(=O)NCc1ccccc1
InChIKey: WNHMXJIINSBZFX-SFHVURJKSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using BAEE as substrate by colorimetric analysis
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.72
Compound (SMILES): Cc1ccc(C(c2ccccc2O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1
InChIKey: MDBKHJYZPIUGNZ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometer analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 443.98, ALogP 5.81, HBA 4, HBD 1, PSA 39.6, QED 0.43
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NC[C@@H]3CCCN3C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: VVBZSWKOFKXGTD-FMISNLGASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 552.89, ALogP 7.22, HBA 3, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): COc1ccc2c(c1)CCN(C[C@@H](O)Cn1ccc3cc(OC)ccc31)C2
InChIKey: PPHTXWLXCWGDCZ-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 366.46, ALogP 3.08, HBA 5, HBD 1, PSA 46.86, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CCN(CCO)C2
InChIKey: BAQGPIQQBKFMPP-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 552.46, ALogP 5.55, HBA 6, HBD 3, PSA 103.37, QED 0.25
Compound (SMILES): COC(=O)c1c(N)sc(C(=O)Nc2ccc(N(C)C)cc2)c1C
InChIKey: CTLHIYHANFUTRR-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 333.41, ALogP 2.74, HBA 6, HBD 2, PSA 84.66, QED 0.84
Compound (SMILES): C=CC(=O)Nc1ccc(N2CCOCC2)cc1-c1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: GRZHMDIBJYVUIQ-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 538.44, ALogP 6.03, HBA 6, HBD 2, PSA 92.37, QED 0.28
Compound (SMILES): CCOC(=O)c1c(N)sc(C(=O)Nc2ccc(C)cc2C)c1C
InChIKey: RGIGVZONEAHWJZ-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 332.43, ALogP 3.68, HBA 5, HBD 2, PSA 81.42, QED 0.84
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(F)c(C(F)(F)F)c3)c3ccccc23)SC1=S
InChIKey: WZSNWUZMQJNVCG-MQXJPVLKSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 547.6, ALogP 7.51, HBA 4, HBD 1, PSA 57.61, QED 0.19
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(-c4ccc[nH]4)cc2)C3C)n1
InChIKey: FFJCXUYEZJYVKZ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 404.5, ALogP 3.92, HBA 6, HBD 1, PSA 79.7, QED 0.56
Compound (SMILES): O=C1C[C@H](c2cccc(OCc3ccccc3)c2)[C@H]2Cc3ccccc3CN12
InChIKey: ZLZMWKWCZOYXHU-DNQXCXABSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Binding affinity to C-terminal GFP-tagged Grin1 NMDA receptor (unknown origin) expressed in HEK293F cells assessed as dissociation constant by MST assay
Measurement: Kd = 162.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 369.46, ALogP 4.71, HBA 2, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): CCCCCCC1OC(=O)c2cc(N3N=C(c4cc(F)ccc4O)CC3=O)ccc21
InChIKey: RLQZVTAOWIKZRX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.45, ALogP 4.85, HBA 5, HBD 1, PSA 79.2, QED 0.52
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccn1Cc1ccccc1
InChIKey: VFHNDGOLVRHVGX-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.53, ALogP 4.05, HBA 6, HBD 2, PSA 93.09, QED 0.46
Compound (SMILES): CCOc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C3=NOC(C)N3)c2n1
InChIKey: DCRALSIMUWCBLG-JHJMLUEUSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of human ROS1 using KKKSPGEYVNIEFG as substrate incubated for 120 mins in presence of [gamma-33P]-ATP
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 384.42, ALogP 3.07, HBA 8, HBD 2, PSA 85.07, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc3c(OC4CCN(c5nc(C6CC6)no5)CC4)ncnc23)cc1
InChIKey: PGCJHRQZCXNRIE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells preincubated for 5 hrs followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: EC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 497.6, ALogP 4.07, HBA 10, HBD 0, PSA 111.31, QED 0.39