lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(Cl)cc(Nc2c[nH]nc2-c2nc3ccccc3[nH]2)n1
InChIKey: WWCDXOFKRIFFFU-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 = 1216.4 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.76, ALogP 3.45, HBA 5, HBD 3, PSA 95.17, QED 0.5
Compound (SMILES): CCC(=O)Nc1ccccc1-c1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: VOUADXSCAUMAEE-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 455.35, ALogP 6.42, HBA 4, HBD 2, PSA 79.9, QED 0.35
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)c6ccncc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: WBVQSPVJHGTIML-FKAQWWEGSA-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 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 603.72, ALogP 5.23, HBA 7, HBD 1, PSA 89.99, QED 0.28
Compound (SMILES): CN(C)CCN1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: MGXJPQJSFLPWDS-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 = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 448.61, ALogP 3.94, HBA 5, HBD 0, PSA 39.26, QED 0.67
Compound (SMILES): COc1cc2c3c(c1)Oc1c(OC)c(OC)c(OC)c4c1C(Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@H]3N(C)CC2)N(C)CC4
InChIKey: BEZLZMDHTWLKDD-IDCGIGBZSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani DNA topoisomerase I
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 652.79, ALogP 7.17, HBA 9, HBD 0, PSA 71.09, QED 0.22
Compound (SMILES): Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCC(F)(F)CC5)C4=O)nc3)ccn2)cn1
InChIKey: BCDAHFZFGKOCPG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R in human THP-1 cells assessed as reduction in AKT phosphorylation measured after 4 hrs by Western blot analysis
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 482.49, ALogP 4.63, HBA 7, HBD 1, PSA 102.24, QED 0.58
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C(=O)CN3CCOCC3)C2=O)ccc1O
InChIKey: WPLGLQULXPBDIH-ZROIWOOFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 378.41, ALogP 1.3, HBA 8, HBD 1, PSA 96.38, QED 0.78
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1
InChIKey: RRTAEEUOBQCPEU-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 = 29.45 nM (pChEMBL 7.53000020980835)
Descriptors: MW 431.41, ALogP 0.77, HBA 6, HBD 4, PSA 153.35, QED 0.34
Compound (SMILES): Cc1cc(N)n(Cc2ccc(C(=O)NCc3ccc(F)cc3Cl)cc2)n1
InChIKey: HOVSFDUYYXXWGJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.83, ALogP 3.54, HBA 4, HBD 2, PSA 72.94, QED 0.72
Compound (SMILES): CN(C)C1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: MBYYANZAGLGHTR-NLFFAJNJSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.57, ALogP 4.79, HBA 4, HBD 0, PSA 36.02, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc3c(N4CCC(c5nc(C6CCCC6)no5)CC4)ncnc23)cc1
InChIKey: PNINTWLVPOAAHU-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 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 509.66, ALogP 5.19, HBA 9, HBD 0, PSA 102.08, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCC(C)(O)c1[se][n+]2ccc(C(=O)OC)cc2c1Br.[Cl-]
InChIKey: YMXZQILWSOGHSV-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 546.43
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(-c2ccc(O)cc2)s1
InChIKey: ULLYEHGBULUDPD-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 301.41, ALogP 4.18, HBA 3, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(NC(=O)C2CC2c2ccc(F)c(F)c2)cc1
InChIKey: AERMIRVZZVYRLQ-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 394.4, ALogP 2.4, HBA 4, HBD 2, PSA 92.34, QED 0.81
Compound (SMILES): CCOc1cc(O)c2c(=O)cc(/C=C/c3c(F)cccc3Cl)oc2c1[C@H]1CC[N+](C)([O-])C[C@H]1O
InChIKey: GTQVSRPKTWDJFA-DRBYBZGTSA-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 489.93, ALogP 4.65, HBA 6, HBD 2, PSA 102.96, QED 0.4
Compound (SMILES): CN(C)c1cccc(-c2n[nH]c3ncc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cc23)c1
InChIKey: LZYDHSQOLGVFOD-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 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 505, ALogP 5.21, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@H]2C[C@@H]1c1cc(N3CCN(CCO)CC3)ccc12
InChIKey: IILQIEDIHWUAHI-GBXCKJPGSA-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 = 1737 nM (pChEMBL 5.760000228881836)
Descriptors: MW 421.54, ALogP 3.37, HBA 5, HBD 1, PSA 56.25, QED 0.8
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1sc(N)c(C(=O)OC)c1C
InChIKey: VHBWQRFJKNOUKF-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 354.41, ALogP 2.53, HBA 8, HBD 2, PSA 107.72, QED 0.82
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)c1ccc(NC(=O)c2cccn2Cc2ccc(Cl)cc2)cc1
InChIKey: DQOFOAZEAFFNFJ-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 460.94, ALogP 2.98, HBA 5, HBD 2, PSA 100.51, QED 0.57
Compound (SMILES): O=C(O)c1cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2o1
InChIKey: RYQFTHXWVRHZRT-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 351.77, ALogP 3.59, HBA 4, HBD 2, PSA 96.61, QED 0.75
Compound (SMILES): Fc1ccc2[nH]c(-c3n[nH]cc3Nc3ncnc4[nH]ccc34)nc2c1
InChIKey: MHSHWBYEKHJWDP-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 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 334.32, ALogP 3.11, HBA 5, HBD 4, PSA 110.96, QED 0.41
Compound (SMILES): O=C(O)[C@H](C1CCCCC1)N1C(=O)/C(=C/c2ccc(-c3ccccc3C(F)(F)F)cc2)SC1=S
InChIKey: RETSAPOAOHWVGF-URBQWANRSA-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 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 505.58, ALogP 6.61, HBA 4, HBD 1, PSA 57.61, QED 0.37
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: PHINSNUMGYERBR-IZZDOVSWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 196.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 290.28, ALogP 4.91, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)NS(C)(=O)=O)cc1
InChIKey: INQMRODMIGBEGZ-NSHDSACASA-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 396.85, ALogP 2.44, HBA 5, HBD 2, PSA 101.57, QED 0.78
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1ccc(-c2ccsc2)s1
InChIKey: GFDPBIGVZSUGCP-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 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 301.39, ALogP 4.43, HBA 4, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCS(=O)(=O)CC3)c(F)c2)n1
InChIKey: XMJKDGOWZBLCPA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 493.56, ALogP 4.54, HBA 8, HBD 1, PSA 108.21, QED 0.5
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(Cl)cc2)C3C)n1
InChIKey: XWKAXHYQNUMPBM-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 = 171.11 nM (pChEMBL 6.769999980926514)
Descriptors: MW 373.87, ALogP 3.58, HBA 6, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): CC(=O)NC1CCN(c2ncccn2)CC1
InChIKey: ZVXAROMXPLDLIO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 220.28, ALogP 0.58, HBA 4, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): CNCCN1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: STXKDDCTHKRUNQ-BWKNWUBXSA-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 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 434.58, ALogP 3.6, HBA 5, HBD 1, PSA 48.05, QED 0.75
Compound (SMILES): Cc1cc2c(s1)c(-c1ccc(C(=O)O)cc1F)nn2C(=O)c1c(F)cccc1C(F)(F)F
InChIKey: YRBJFKGJXNJUHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgamma (unknown origin) incubated for 1 hr by TR-FRET method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 466.39, ALogP 5.76, HBA 5, HBD 1, PSA 72.19, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2sc(N)c(C(=O)OCc3ccccc3)c2C)c(C)c1
InChIKey: PKAHLFOIMHFTDB-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 394.5, ALogP 4.86, HBA 5, HBD 2, PSA 81.42, QED 0.61
Compound (SMILES): Cc1nn(C)cc1/C=C(\C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: NJTIJUVXUAXINU-UKTHLTGXSA-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 428.5, ALogP 2.53, HBA 8, HBD 2, PSA 129.77, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-c3cccc(O)c3)s2)cc1
InChIKey: JODJJYAIERLEFC-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 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 309.39, ALogP 4.68, HBA 3, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): c1ccc(Nc2nccc(Nc3c[nH]nc3-c3nc4ccccc4[nH]3)n2)cc1
InChIKey: LXQKWJSHKKTHJZ-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 = 686.7 nM (pChEMBL 6.159999847412109)
Descriptors: MW 368.4, ALogP 4.23, HBA 6, HBD 4, PSA 107.2, QED 0.37
Compound (SMILES): O=C1c2ccccc2C2c3cc(O)c(O)cc3CCN12
InChIKey: FWRLMAIFAGODSO-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 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 267.28, ALogP 2.2, HBA 3, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): CCOc1ccc2nc(NC(=O)Nc3ccc(O)c(Cl)c3)sc2c1
InChIKey: NXEJEQABHBCQBL-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.83, ALogP 4.7, HBA 5, HBD 3, PSA 83.48, QED 0.59
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccncc3Cl)cc2)SC1=S
InChIKey: JQUNWGREAHFOCP-PBXDPIQXSA-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.98, ALogP 5.25, HBA 5, HBD 1, PSA 70.5, QED 0.46
Compound (SMILES): N#Cc1ccc(N2C(=O)CN(CCCN3CCCc4ccccc43)C2=S)cc1C(F)(F)F
InChIKey: MIMPYGQNLHSBED-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human PC-3 cells assessed as inhibition of R1881-induced luciferase expression incubated for 24 hrs by firefly/renilla dual luciferase assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 458.51, ALogP 4.35, HBA 4, HBD 0, PSA 50.58, QED 0.62
Compound (SMILES): NC1CCN(C(=O)c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC1
InChIKey: HVTPDVHTGBRNBW-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 443.48, ALogP 3.3, HBA 6, HBD 2, PSA 101.21, QED 0.64
Compound (SMILES): O=C(N/N=C/c1cccc(Br)c1)c1cccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: RKBBUFFNUHRVKW-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 = 102.36 nM (pChEMBL 6.989999771118164)
Descriptors: MW 492.31, ALogP 1.39, HBA 6, HBD 4, PSA 153.35, QED 0.3
Compound (SMILES): O=C(N/N=C/c1ccc(Br)cc1)c1cccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: JVPTWZXRZZTUHM-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 = 32.14 nM (pChEMBL 7.489999771118164)
Descriptors: MW 492.31, ALogP 1.39, HBA 6, HBD 4, PSA 153.35, QED 0.3
Compound (SMILES): O=C(Nc1cccc(B(O)O)c1)c1ccc(-c2ccsc2)s1
InChIKey: AYSHJAPIBJYRIB-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 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 329.21
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: WCLPJFWGVKWRFP-JKSUJKDBSA-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 358.42, ALogP 2.12, HBA 4, HBD 2, PSA 92.34, QED 0.86
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)Cc6ccc(C)c(C)c6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: YHWWSBHGYNQYTN-BJDRWJQDSA-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 = 325.8 nM (pChEMBL 6.489999771118164)
Descriptors: MW 644.81, ALogP 6.38, HBA 6, HBD 1, PSA 77.1, QED 0.22
Compound (SMILES): CCS(=O)(=O)N1CCC(c2ccc(Nc3nccc(Oc4c(C)cc(/C=C/C#N)cc4C)n3)cc2)CC1
InChIKey: WVGPOAGCDAZNTP-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 517.66, ALogP 5.7, HBA 7, HBD 1, PSA 108.21, QED 0.38
Compound (SMILES): COc1ccc(C2NCCc3cc(O)c(O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: XIVDWCSUILDIOO-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 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 271.32, ALogP 2.34, HBA 4, HBD 3, PSA 61.72, QED 0.73
Compound (SMILES): Oc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: JEUGPHNXWPYLII-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 513.95, ALogP 6.4, HBA 5, HBD 1, PSA 48.83, QED 0.33
Compound (SMILES): COC(=O)c1c(N)sc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1C
InChIKey: OSHXSMDLBFPRIX-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 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.34, ALogP 3.7, HBA 5, HBD 2, PSA 81.42, QED 0.82
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: DMYLDSPQYXRIMO-RGEXLXHISA-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 = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 516.56, ALogP 2.16, HBA 9, HBD 0, PSA 138.21, QED 0.32
Compound (SMILES): Cc1cccc2c1ccn2C[C@H](O)CN1CCc2ccccc2C1
InChIKey: OZFPTNPBTHQFDT-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 320.44, ALogP 3.37, HBA 3, HBD 1, PSA 28.4, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCC(C)(O)c1[se][n+]2ccc(C(N)=O)cc2c1Br.[Cl-]
InChIKey: NHMWQOLCLORRHQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin)
Measurement: IC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 531.42
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)n2Cc2ccccc2)cc1
InChIKey: GRSLDYVPJLBUTR-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 555.25, ALogP 4, HBA 5, HBD 2, PSA 97.27, QED 0.48
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4)oc23)[C@H](O)C1
InChIKey: QFISQSSDBAPXBY-RRGCDOEUSA-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 409.44, ALogP 3.17, HBA 6, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): CC1c2nnc(-c3cccc(C(C)(C)O)n3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: OZERNCSWJAEDSX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.44, ALogP 2.92, HBA 6, HBD 1, PSA 84.14, QED 0.74
Compound (SMILES): CN1C(=O)c2ccccc2[C@@H]2[C@H]1C[C@H]2S(=O)(=O)F
InChIKey: HTBKPSGHUAXJJJ-GMTAPVOTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine 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 = 11970 nM (pChEMBL 4.920000076293945)
Descriptors: MW 269.3, ALogP 1.3, HBA 3, HBD 0, PSA 54.45, QED 0.72
Compound (SMILES): COC(=O)c1c(N)sc(C(=O)Nc2ccc(O)cc2)c1C
InChIKey: RUKNSHPYDAPFMK-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 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 306.34, ALogP 2.38, HBA 6, HBD 3, PSA 101.65, QED 0.6
Compound (SMILES): Cn1nc(-c2ccc(C(N)=O)cc2)s/c1=N\[C@@H]1CCC[C@@H](O)C1
InChIKey: QHNOASMPSYWQOJ-YHCMSDNUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 332.43, ALogP 1.45, HBA 6, HBD 2, PSA 93.5, QED 0.89
Compound (SMILES): Cc1ccc(-n2nc(C(=O)OCc3c(-c4ccccc4)no[n+]3[O-])nc2CCl)cc1
InChIKey: SDHUXIUATGJTFY-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.83, ALogP 2.96, HBA 8, HBD 0, PSA 109.98, QED 0.27
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42C=C[C@@]1(OC)C(C(=O)c1ccccc1)C2
InChIKey: JZVUAKBCTNDAJX-YFPYUXHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu-opioid receptor (unknown origin)
Measurement: Ki = 129.5 nM (pChEMBL 6.889999866485596)
Descriptors: MW 483.61, ALogP 4.58, HBA 5, HBD 0, PSA 48, QED 0.44
Compound (SMILES): CCCNS(=O)(=O)[C@@H]1C[C@@H]2[C@H]1C=C(F)C(=O)N2C
InChIKey: XOPIZDIFSDXNEE-SZEHBUNVSA-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 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 276.33, ALogP 0.4, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): CS(=O)(=O)N1CCN(CC(=O)N2C(=O)S/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)CC1
InChIKey: QKEOQAIKUKILIZ-UVTDQMKNSA-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 = 16210 nM (pChEMBL 4.789999961853027)
Descriptors: MW 454.49, ALogP 0.73, HBA 9, HBD 0, PSA 138.21, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccccc1F)c1cccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: SLNMSHMNDVPSJY-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 = 29.78 nM (pChEMBL 7.53000020980835)
Descriptors: MW 431.41, ALogP 0.77, HBA 6, HBD 4, PSA 153.35, QED 0.34
Compound (SMILES): c1ccc(-c2cc(N3Cc4ccccc4C3)nc3ccccc23)cc1
InChIKey: OCAUCUKBWLZLDT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA analysis
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 322.41, ALogP 5.42, HBA 2, HBD 0, PSA 16.13, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)c2cccc3cc(-c4cccc5[nH]nc(N)c45)ccc23)ccc1F
InChIKey: SPYWRQIMSVARCX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse BMDM cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 410.45, ALogP 5.67, HBA 3, HBD 3, PSA 83.8, QED 0.36
Compound (SMILES): COc1cccc(C(c2ccc(F)c(F)c2)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O
InChIKey: JGTFWWPLHZHFAB-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 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 495.96, ALogP 5.79, HBA 5, HBD 1, PSA 48.83, QED 0.38
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)CC[C@H](N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: HREKDMQWTQCHRX-KNGBOHGISA-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 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 539.89, ALogP 7.04, HBA 3, HBD 2, PSA 58.36, QED 0.28
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)c1cc(Br)c(Br)n1Cc1ccccc1
InChIKey: UAKNLVRVVZBQIU-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 596.33, ALogP 5.57, HBA 6, HBD 2, PSA 93.09, QED 0.29
Compound (SMILES): COc1cc(-c2cncc3c2COCc2cc(N4CCNCC4)ccc2-3)cc(OC)c1OC
InChIKey: DERIBTSHHPNLEG-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of N-terminal GST-his6 tagged human recombinant ALK2 (145 to 509 residues) expressed in Sf9 insect cells in presence of ATP by ADP-glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.54, ALogP 3.88, HBA 7, HBD 1, PSA 65.08, QED 0.64
Compound (SMILES): COc1cc(-c2nc(C(=O)NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIKey: XVPHVKQKQUGOBL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-tagged human recombinant HDAC1 expressed in baculovirus by HTRF method
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 526.55, ALogP 4.46, HBA 7, HBD 4, PSA 134.8, QED 0.17
Compound (SMILES): CCCCCCC1OC(=O)c2cc(N3N=C(c4ccccc4O)CC3=O)ccc21
InChIKey: KYBYNKLVXSIMHC-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 392.46, ALogP 4.72, HBA 5, HBD 1, PSA 79.2, QED 0.55
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)cn2)SC1=S
InChIKey: OFXGPOZMBSNHNA-PBXDPIQXSA-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 446.98, ALogP 5.25, HBA 5, HBD 1, PSA 70.5, QED 0.46
Compound (SMILES): CC(C)N1CCN(c2ccc3[nH]c(-c4n[nH]cc4Nc4ncnc5[nH]ccc45)nc3c2)CC1
InChIKey: MSHCGLLGVLXBJB-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 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 442.53, ALogP 3.5, HBA 7, HBD 4, PSA 117.44, QED 0.33
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(-c2cccc(B(O)O)c2)s1
InChIKey: KBBJBISWYZLGML-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 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 341.17
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC(=O)N1C(=O)S/C(=C\c2ccc(F)c(F)c2)C1=O
InChIKey: JODJIBKPVMQGMZ-NVNXTCNLSA-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 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.37, ALogP 2.82, HBA 6, HBD 0, PSA 91.83, QED 0.55
Compound (SMILES): CC(=O)N[C@H](C)[C@H](C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC[C@H](OC(C)=O)[C@@H](C)NC(C)=O)OC(C)=O)OC(C)=O
InChIKey: TZLZULJBQPWFKW-PJLPSUOQSA-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 698.94, ALogP 7.46, HBA 8, HBD 2, PSA 137.1, QED 0.03
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC1c1ccc(F)c(F)c1
InChIKey: FRJGQGKDFGWHBZ-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 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 435.48, ALogP 3.96, HBA 5, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): CC1(N)CCN(c2nnc(-c3cccc(Cl)c3Cl)s2)CC1
InChIKey: KNPJFFOJYFLQJF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length wild type recombinant human IRS-1 peptide activated SHP2 (1 to 525 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 343.28, ALogP 3.83, HBA 5, HBD 1, PSA 55.04, QED 0.9
Compound (SMILES): O=C(Nc1n[nH]c2ncc(S(=O)(=O)c3cccc(F)c3)cc12)c1ccc(N2CCOCC2)cc1
InChIKey: AVBXFTQPIYUPRH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 481.51, ALogP 3.02, HBA 7, HBD 2, PSA 117.28, QED 0.45
Compound (SMILES): O=C(Nc1cnccc1OCC1CNC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: YTBQJCHZAHBGOV-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 = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 402.43, ALogP 3.33, HBA 6, HBD 2, PSA 76.14, QED 0.66
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)c(F)c2)n1
InChIKey: LYUNUALARBFXNC-SNAWJCMRSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 522.61, ALogP 4.39, HBA 8, HBD 1, PSA 111.45, QED 0.46
Compound (SMILES): COC(=O)c1cc[n+]2[se]c(C3([O-])CCC3)c(Br)c2c1
InChIKey: FJAVAAKKLPURPH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin)
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 389.11
Compound (SMILES): Nc1cccc(-c2ccc(C(=O)Nc3cccc(Cl)c3)s2)c1
InChIKey: VZCRORIUSNJAHJ-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 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 328.82, ALogP 4.9, HBA 3, HBD 2, PSA 55.12, QED 0.67
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(N)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: ALPVBGFZTHIMJT-NPBSHTHCSA-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 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 498.62, ALogP 4.16, HBA 6, HBD 1, PSA 74.02, QED 0.37
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc4sccc4c2)C3C)n1
InChIKey: FZZUKJSLACXQKF-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 = 127.92 nM (pChEMBL 6.889999866485596)
Descriptors: MW 396.5, ALogP 3.54, HBA 8, HBD 0, PSA 76.8, QED 0.52
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)c(OC)c1
InChIKey: WJDHFFHNECOSLB-YRNVUSSQSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 7.86 nM (pChEMBL 8.109999656677246)
Descriptors: MW 350.34, ALogP 5.01, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): COc1ccc2c(ccn2C[C@H](O)CN2CCc3cc(O)ccc3C2)c1
InChIKey: YUFPNKGODRFLBT-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 352.43, ALogP 2.77, HBA 5, HBD 2, PSA 57.86, QED 0.74
Compound (SMILES): CN(C)CCN(C)c1ccc2[nH]c(-c3n[nH]cc3Nc3ncnc4[nH]ccc34)nc2c1
InChIKey: GRWQUKRRZNXULI-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 416.49, ALogP 2.97, HBA 7, HBD 4, PSA 117.44, QED 0.32
Compound (SMILES): CN1CCN(Cc2cccc(-c3n[nH]c4ncc(-c5cnc(Cl)c(NS(=O)(=O)c6ccccc6)c5)cc34)c2)CC1
InChIKey: CGUJMQIXDMRQGC-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 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 574.11, ALogP 4.89, HBA 7, HBD 2, PSA 107.11, QED 0.27
Compound (SMILES): Cc1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2ccc(Cl)cc12
InChIKey: PYQAFIUIJMUPDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA analysis
Measurement: IC50 = 7.92 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.98, ALogP 6.11, HBA 3, HBD 0, PSA 19.37, QED 0.39
Compound (SMILES): Cn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N/Oc1ccccc1
InChIKey: GQZWSBWGSPKMOJ-HEOIWBQBSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Binding affinity to human recombinant CD73 expressed in Sf9 cells assessed as inhibition constant by malachite green based spectrophotometer assay
Measurement: Ki = 10.06 nM (pChEMBL 8)
Descriptors: MW 509.3, ALogP -1.07, HBA 12, HBD 5, PSA 211.5, QED 0.21
Compound (SMILES): Cc1cn(C[C@H](O)CN2CCc3ccccc3C2)c2ccccc12
InChIKey: ITWYDVQAQKPXLO-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 320.44, ALogP 3.37, HBA 3, HBD 1, PSA 28.4, QED 0.8
Compound (SMILES): O=C(O)c1cccc(-c2ccc(C(=O)Nc3cccc(F)c3)s2)c1
InChIKey: UEBRLSQJUKZQGJ-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 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 341.36, ALogP 4.5, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): O=C(OCc1c(-c2ccccc2)no[n+]1[O-])c1nc(CCl)n(-c2ccccc2)n1
InChIKey: RJRAUTTUFDLEDK-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 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 411.81, ALogP 2.65, HBA 8, HBD 0, PSA 109.98, QED 0.27
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1cc(OC)c(OC)c(OC)c1
InChIKey: FWYLSHPSZLUJOA-YGSMXEENSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis ptpB
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 827.8, ALogP 1.83, HBA 21, HBD 0, PSA 243.25, QED 0.17
Compound (SMILES): CC1(CN)CCN(c2nnc(Sc3cccc(Cl)c3Cl)s2)CC1
InChIKey: PFMBTFIRVZIWTM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length wild type recombinant human IRS-1 peptide activated SHP2 (1 to 525 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 389.38, ALogP 4.56, HBA 6, HBD 1, PSA 55.04, QED 0.83
Compound (SMILES): O=C(O)c1cc(Cl)c(O)c(Cl)c1
InChIKey: AULKDLUOQCUNOK-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated TTR V30M mutant (unknown origin) aggregation preincubated for 30 mins followed by sodium acetate buffer at pH 5.2 addition and measured after 7 days by absorbance based turbidity assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 207.01, ALogP 2.4, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): N#Cc1ccc2c(ccn2C[C@H](O)CN2CCc3ccccc3C2)c1
InChIKey: ORSBYIUMZJSBIZ-HXUWFJFHSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 331.42, ALogP 2.93, HBA 4, HBD 1, PSA 52.19, QED 0.8
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)C#Cc2cccs2)C3C)n1
InChIKey: IRLNJKPLPPRWAF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.46, ALogP 2.12, HBA 8, HBD 0, PSA 76.8, QED 0.61
Compound (SMILES): CN1CCC(C(=O)N2CCN(c3ccc4c(c3)[C@@H]3C[C@H]4CCN3C(=O)OCc3ccccc3)CC2)CC1
InChIKey: IFOJFIZTMVVOCA-YWEHKCAJSA-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 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 502.66, ALogP 4.25, HBA 5, HBD 0, PSA 56.33, QED 0.63
Compound (SMILES): COc1cc(-c2cncc3c2CN(C)Cc2cc(N4CCN(C)CC4)ccc2-3)cc(OC)c1OC
InChIKey: PPSFKSKLBMNVCZ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of N-terminal GST-his6 tagged human recombinant ALK2 (145 to 509 residues) expressed in Sf9 insect cells in presence of ATP by ADP-glo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 474.61, ALogP 4.14, HBA 7, HBD 0, PSA 50.3, QED 0.55
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(Oc4ccccc4)cc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2o1
InChIKey: LTRORFQLIRHTHC-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 = 10720 nM (pChEMBL 4.96999979019165)
Descriptors: MW 575.64, ALogP 7.99, HBA 5, HBD 1, PSA 97.05, QED 0.19
Compound (SMILES): CC1OC(O[C@H]2[C@H](O)[C@@H](OCCc3ccc(O)c(O)c3)OC(CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)C(O)C(O)C1O
InChIKey: FBSKJMQYURKNSU-WITZSVMVSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Inhibition of Leishmania amazonensis Arginase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 624.59, ALogP -1.02, HBA 15, HBD 9, PSA 245.29, QED 0.09
Compound (SMILES): COc1ccc2[nH]c(-c3n[nH]cc3Nc3ncnc4[nH]ccc34)nc2c1
InChIKey: OBHFVFQAFDAQBA-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 346.35, ALogP 2.98, HBA 6, HBD 4, PSA 120.19, QED 0.4
Compound (SMILES): Cc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(Cl)cccc1Br
InChIKey: OYHYFTQWVZOLSJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgamma (unknown origin) incubated for 1 hr by TR-FRET method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 475.75, ALogP 5.88, HBA 5, HBD 1, PSA 72.19, QED 0.4
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4cn(C(C)C)nc(-c5ccc(F)cc5)c4=O)nc3)c2cc1OC
InChIKey: YLVGNZMKBDQSGI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 555.57, ALogP 5.64, HBA 9, HBD 1, PSA 117.46, QED 0.26
Compound (SMILES): c1cc(N2CCCCC2)c2nc(-c3n[nH]cc3Nc3ncnc4[nH]ccc34)[nH]c2c1
InChIKey: KSDFEKBCYIGSCC-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 399.46, ALogP 3.96, HBA 6, HBD 4, PSA 114.2, QED 0.36
Compound (SMILES): CN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)CC1CCN(Cc2ccccc2F)CC1
InChIKey: AELCEMLYRSGTAD-NSISKUIASA-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 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 424.51, ALogP 2.54, HBA 4, HBD 0, PSA 57.69, QED 0.73