lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN1C(=O)c2ccc(C(=O)OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)cc2C1=O
InChIKey: YJFPNKWMXKHGKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 25.08 nM (pChEMBL 7.599999904632568)
Descriptors: MW 483.51, ALogP 1.67, HBA 9, HBD 1, PSA 154.55, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(CN(C)CCc2cnn(-c3nccc4c(=O)[nH]cnc34)c2)c1
InChIKey: CEGMXGCEQZMHBD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin ) by Alphalisa analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.48, ALogP 2.3, HBA 7, HBD 2, PSA 108.8, QED 0.42
Compound (SMILES): O=C(O)c1cc2ccccc2c(Cc2cc3ccccc3c(C(=O)O)c2O)c1O
InChIKey: YYMVZEKRBXVTHD-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibition of His-tagged human recombinant full length ME1 using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 388.38, ALogP 4.39, HBA 4, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2ccccc2OC(F)(F)F)CCC1(O)c1cccc(O)c1
InChIKey: FHDAARHNXOQGHB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 675.4 nM (pChEMBL 6.170000076293945)
Descriptors: MW 452.47, ALogP 3.13, HBA 5, HBD 2, PSA 73.24, QED 0.7
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@H](C(C)C)C2)c1
InChIKey: RVZUBLMVVIWYLZ-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPAR-gamma ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 491.58, ALogP 5.6, HBA 5, HBD 1, PSA 56.67, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCN(c3nc(N4CCCC4)nc4c3CCC4)CC2)cc1
InChIKey: VLBNHJKZNLFFJY-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GCase in patient derived fibroblast cells using 5'pentafluorobenzoylaminofluorescein-di-beta-D-glucoside as substrate assessed as substrate hydrolysis by FACS analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 433.6, ALogP 3.83, HBA 5, HBD 0, PSA 52.57, QED 0.74
Compound (SMILES): O=C(Nc1cccnc1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: FAJGIEVMPKNFTN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GST tagged GSK-3beta (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 282.3, ALogP 2.08, HBA 4, HBD 2, PSA 83.98, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: WOCYSDBHUJLEPT-LVZFUZTISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 394.88, ALogP 1.95, HBA 5, HBD 2, PSA 99.23, QED 0.36
Compound (SMILES): CCC(C)n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: YYJMURXYXPOIDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 379.49, ALogP 1.6, HBA 7, HBD 1, PSA 97.19, QED 0.85
Compound (SMILES): N#CNc1nc2c(nc1C#N)C(=O)c1ccccc1-2
InChIKey: RAWDFXAXTMRTEP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human USP8 using Ub-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.22, ALogP 1.45, HBA 6, HBD 1, PSA 102.46, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(C5CCCCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: CDPGFMXRUSHTCC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 in human U2OS cells incubated for 1 hr by mesoscale discovery assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 542.69, ALogP 4.21, HBA 10, HBD 2, PSA 104.34, QED 0.37
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3sc(C)nc3c2N2CC[C@@H](N)C2)n1
InChIKey: TZPUNPWJLMOANL-CQSZACIVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 478.55, ALogP 4, HBA 8, HBD 2, PSA 106.26, QED 0.45
Compound (SMILES): Cc1ncc2c(=O)[nH]c(-c3ccc(C(C)(C)C)cc3)cn12
InChIKey: NLGGKDGPDAYIFS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD and NAD as substrate assessed as inhibition of auto-PARsylation incubated for 150 mins by TR-FRET assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.36, ALogP 3.3, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): CC(C)c1c(-c2cnn(CCNC(=O)CCl)c2)[nH]c2c(C#N)cnn2c1=O
InChIKey: TUVMHEGGYLIJHD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin ) by Alphascreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.83, ALogP 1.24, HBA 7, HBD 2, PSA 120.87, QED 0.62
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(-c4cnn(S(C)(=O)=O)c4)n3)cc2n1C(C)C
InChIKey: NIIMEGBHZANHEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR L858R mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 peptide as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 412.48, ALogP 2.53, HBA 10, HBD 1, PSA 120.48, QED 0.53
Compound (SMILES): COC1c2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C)n2CC1(C)C
InChIKey: JNDQXJQXEITGBL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 365.9, ALogP 6.51, HBA 2, HBD 0, PSA 14.16, QED 0.52
Compound (SMILES): Nc1ncc(-c2cc(C3CC3)nc(N3C[C@@H]4C[C@H]3CO4)c2)nc1OC(F)F
InChIKey: GYENDIAEYZIMIV-RYUDHWBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK expressed in HEK cells assessed as reduction in phospho-c-Jun level preincubated for 45 mins followed by doxycycline stimulation and measured after 24 hrs by MSD ELISA
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 375.38, ALogP 2.58, HBA 7, HBD 1, PSA 86.39, QED 0.86
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c(-c3cccnc3C)cc2N2C[C@@H]3C[C@H]2CN3)n1
InChIKey: JBFWLYUTIKICBY-ROUUACIJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 1228 nM (pChEMBL 5.909999847412109)
Descriptors: MW 528.56, ALogP 4.6, HBA 7, HBD 2, PSA 92.27, QED 0.38
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@@H](O)COC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: CTYFJJGDZUXTIC-KAYWLYCHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 602.68, ALogP 3.67, HBA 7, HBD 2, PSA 105.9, QED 0.33
Compound (SMILES): CN(C)[C@@H](CNC(=O)NC[C@H]1Cc2ccccc21)CC1CCCCC1
InChIKey: CVAGCOURADIXBK-RTBURBONSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-methylspiperone from D4 (unknown origin) receptor expressed in HEK293T cells assessed as inhibition constant
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 343.52, ALogP 3.53, HBA 2, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): CN(C)CC1CN(CCc2cccc(C(F)(F)F)c2)CCC1(O)c1cccc(O)c1
InChIKey: NAQNNHXKZLRATI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 60 mins by liquid scintillation counting analysis
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 422.49, ALogP 3.72, HBA 4, HBD 2, PSA 46.94, QED 0.74
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3Cl)cc2)nc2cnccc12)C(N)=O
InChIKey: AWGCDSGJLYZCOY-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human PIP4K2A in human THP-1 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 2 hrs by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 441.92, ALogP 5.16, HBA 5, HBD 2, PSA 104.69, QED 0.43
Compound (SMILES): COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CCCCC1
InChIKey: KBLYMXAOWXAVKW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.61, ALogP 4.97, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): O=C(O)CCC(NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIKey: TUEDKFNMSFNCII-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin)
Measurement: IC50 = 56330 nM (pChEMBL 4.25)
Descriptors: MW 478.3, ALogP 2.57, HBA 5, HBD 3, PSA 138.64, QED 0.35
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C/C=C/C(F)(F)F)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: ZIJYDOFMALQXKA-BJMVGYQFSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Covalent inhibition of CDK9 (unknown origin) using histone H1 as substrate incubated for 10 mins in presence of [gamma-32P]ATP by radioactivity based kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 555.61, ALogP 4.8, HBA 9, HBD 1, PSA 96.25, QED 0.33
Compound (SMILES): COCCNC(=O)Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)cn1
InChIKey: ITTLOVMLDJLFJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 461.93, ALogP 3.37, HBA 6, HBD 3, PSA 122.31, QED 0.35
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cccnc2)cc1)c1csc(NS(=O)(=O)C2CC2)n1
InChIKey: DPLOYGIYFRQQBR-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of human CTPS1 preincubated for 10 mins followed by substrate addition and measured after 30 to 60 mins by RFMS assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 442.57, ALogP 4.03, HBA 6, HBD 2, PSA 101.05, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)/C(C#N)=C/c5ccccc5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: MCGRCAVMPSXODJ-XIEYBQDHSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Covalent inhibition of CDK9 (unknown origin) using histone H1 as substrate incubated for 10 mins in presence of [gamma-32P]ATP by radioactivity based kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 602.7, ALogP 4.81, HBA 10, HBD 1, PSA 137.11, QED 0.18
Compound (SMILES): CCCCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIKey: RORZIIMZZISILB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 494.64, ALogP 6.1, HBA 7, HBD 1, PSA 87.5, QED 0.32
Compound (SMILES): CCCCCCN1C(=O)c2ccc(C(=O)OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)cc2C1=O
InChIKey: MHKJNNRTQJGJPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 66.76 nM (pChEMBL 7.170000076293945)
Descriptors: MW 511.56, ALogP 2.45, HBA 9, HBD 1, PSA 154.55, QED 0.25
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccccc2N2C[C@H]3C[C@@H]2CN3)n1
InChIKey: YBFGXPBFJMPQKO-HUUCEWRRSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 1112 nM (pChEMBL 5.949999809265137)
Descriptors: MW 419.46, ALogP 3.09, HBA 6, HBD 2, PSA 79.38, QED 0.66
Compound (SMILES): Fc1ccc(-c2csc(-c3csc(Nc4ccc(N5CCOCC5)cc4)n3)n2)cc1
InChIKey: WQSJSSATIQYNDV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 1562 nM (pChEMBL 5.809999942779541)
Descriptors: MW 438.55, ALogP 5.65, HBA 7, HBD 1, PSA 50.28, QED 0.44
Compound (SMILES): CC(C)(CC(=O)N1CCN(c2ccc(O)cc2)CC1)c1ccccc1
InChIKey: UMSFQBOKDFFFTQ-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibition of His-tagged human recombinant full length ME1 using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 338.45, ALogP 3.41, HBA 3, HBD 1, PSA 43.78, QED 0.93
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc5ccccc5c4)n3)cc2C(F)(F)F)CC1
InChIKey: OMKAVXZZBVVUSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Binding affinity to Mycobacterium tuberculosis recombinant N-terminal His-tagged PknB (1 to 331 residues) expressed in Escherichia coli DH5alpha cells by microscale thermophoresis analysis
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 463.51, ALogP 5.81, HBA 5, HBD 1, PSA 44.29, QED 0.41
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(Br)cc(C(C)(C)C)c3)c2C)c1
InChIKey: YKWPEMPWASAAMT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 473.37, ALogP 4.91, HBA 6, HBD 1, PSA 78.27, QED 0.57
Compound (SMILES): COc1cccc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)c1
InChIKey: RGKSOFASRNLNSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Binding affinity to Mycobacterium tuberculosis recombinant N-terminal His-tagged PknB (1 to 331 residues) expressed in Escherichia coli DH5alpha cells by microscale thermophoresis analysis
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 443.47, ALogP 4.67, HBA 6, HBD 1, PSA 53.52, QED 0.62
Compound (SMILES): CCCCNc1cc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc(C(C)(C)C)c1
InChIKey: CFPIFZDXIODBDX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 465.6, ALogP 5.35, HBA 7, HBD 2, PSA 90.3, QED 0.41
Compound (SMILES): Cn1cc(Nc2cnccc2C(=O)O)c2cccnc21
InChIKey: RBGNHCYGFBRIRO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of N-terminal his6-tagged human KDM5A (1 to 797 residues) expressed in sf9 insect cells incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 268.28, ALogP 2.41, HBA 5, HBD 2, PSA 80.04, QED 0.76
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccnc(N5CCOCC5)c4)c3c2)Cn2nnnc2N1C
InChIKey: BMPACYNXUBMMCR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human wild type LRRK2 expressed in HEK293 cells assessed as reduction in pSer935 phosphorylation incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 472.51, ALogP 1.81, HBA 10, HBD 2, PSA 129.98, QED 0.46
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCN3CCC(OC(=O)Nc4ccc(F)cc4-c4ccc(F)c(Cl)c4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIKey: GZIIELZICVUEPK-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 931.63, ALogP 13.04, HBA 5, HBD 2, PSA 76.92, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C[Se]c2ccccc2)cc1
InChIKey: RSDVRTVGDAKOCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 397.36
Compound (SMILES): Cc1cn(-c2cncc(F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: JFYPAAXJUZZTLT-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.41, ALogP 2.7, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc(C#N)cc4)n3)cc2C(F)(F)F)CC1
InChIKey: RZVZIIULURBNHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Binding affinity to Mycobacterium tuberculosis recombinant N-terminal His-tagged PknB (1 to 331 residues) expressed in Escherichia coli DH5alpha cells by microscale thermophoresis analysis
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 438.46, ALogP 4.53, HBA 6, HBD 1, PSA 68.08, QED 0.65
Compound (SMILES): COc1cccc(C2(O)CCN(CCc3cccc(C(F)(F)F)c3)CC2CN(C)C)c1
InChIKey: NHJMZEDSLDMMAV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 673.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 436.52, ALogP 4.03, HBA 4, HBD 1, PSA 35.94, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: YUPFREUXJQYMPE-GMDQBBKYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2R expressed in myo-[2-3H]-inositol labelled African green monkey COS7 cells coexpressing chimeric Galphadelta6qi4myr protein assessed as accumulation of [2-3H]-IP after 1 hr by scintillation counting analysis
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 5108.73
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)(F)C3)n2)nc1OC(F)F
InChIKey: UOWUCCPLVGOHMV-UWVGGRQHSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK expressed in HEK cells assessed as reduction in phospho-c-Jun level preincubated for 45 mins followed by doxycycline stimulation and measured after 24 hrs by MSD ELISA
Measurement: EC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 441.39, ALogP 1.94, HBA 9, HBD 1, PSA 102.52, QED 0.7
Compound (SMILES): Oc1cccc(OCCNCC2COCC(c3ccccc3)(c3ccccc3)O2)c1
InChIKey: KJHPDBTYGMOOOR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from D4 (unknown origin) receptor expressed in HEK293 cells assessed as inhibition constant
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 405.49, ALogP 3.72, HBA 5, HBD 2, PSA 59.95, QED 0.56
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(N)=O
InChIKey: HZXKZCKONTXGPN-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 439.49, ALogP 4.96, HBA 5, HBD 2, PSA 104.69, QED 0.44
Compound (SMILES): CCOC(=O)N1CCN(Cc2cnn(-c3ccc(Cl)cc3)c2)CC1
InChIKey: KKWPMHXVKZSRAO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-nemonapride from human D4 receptor expressed in CHO cells assessed as inhibition constant
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 348.83, ALogP 2.8, HBA 5, HBD 0, PSA 50.6, QED 0.85
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCN5CCC(C(N)=O)CC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: IRANDDJFXGLTGA-MZPPDMDNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from recombinant human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 30 mins by liquid scintillation analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 493.74, ALogP 4.97, HBA 4, HBD 1, PSA 58.8, QED 0.54
Compound (SMILES): O=C(NO)c1cnc(N2CCC(CN3CC(=O)N4C(Cc5c([nH]c6ccccc56)C4c4ccc5c(c4)OCO5)C3=O)CC2)nc1
InChIKey: CRSBSMPJTDXFRZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 609.64, ALogP 2.41, HBA 9, HBD 3, PSA 153.22, QED 0.23
Compound (SMILES): C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)Nc3ccc4ccn(CCCCN5CCC6(CC5)OCc5ccccc56)c4c3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]
InChIKey: YAMCSSMXRPDPSN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of (+)-pentazocine from sigma 1 receptor in human MCF7 cells assessed as dissociation constant in presence of DTG incubated for 120 mins by saturation binding assay
Measurement: Kd = 18.66 nM (pChEMBL 7.730000019073486)
Descriptors: MW 841.18, ALogP 11.94, HBA 5, HBD 1, PSA 52.75, QED 0.06
Compound (SMILES): CNc1nccc(Sc2cnc3[nH]c(N4CCC5(CC4)Cc4ccccc4[C@H]5N)nc3n2)c1Cl
InChIKey: LIRDXRZDIYCZRT-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of E-4031 from hERG by fluorescence polarization assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 493.04, ALogP 4.44, HBA 8, HBD 3, PSA 108.64, QED 0.38
Compound (SMILES): COCCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: IRYFCQQMVGZJKY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 449.58, ALogP 1.93, HBA 8, HBD 1, PSA 106.42, QED 0.69
Compound (SMILES): COCC(NC(=O)C1CCCCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: IOBIVCQADWGXOO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of human His-tagged USP2 (259 to 605 residues) using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 447.52, ALogP 2.69, HBA 8, HBD 2, PSA 136.35, QED 0.45
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(C(C)C)c(OC)c4)nn32)CC1
InChIKey: XQMGYYWEPWXCJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 481.6, ALogP 3.57, HBA 7, HBD 2, PSA 111.71, QED 0.59
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1
InChIKey: IBAUSYCHSXHDOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 323.33, ALogP 3.2, HBA 5, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5cccc(F)c5)CC4)c3)n2)cn1
InChIKey: RRSJHXGJAMBCDJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 458.54, ALogP 5.54, HBA 6, HBD 0, PSA 64.28, QED 0.36
Compound (SMILES): Fc1ccccc1-c1csc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)n1
InChIKey: UEGZOSRRXGAAJA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.55, ALogP 5.65, HBA 7, HBD 1, PSA 50.28, QED 0.44
Compound (SMILES): COc1ccnc(Nc2n[nH]c(N)c2C#N)c1
InChIKey: LGYGNOQKNCICNN-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of recombinant human sPLA2-V
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 230.23, ALogP 1.01, HBA 6, HBD 3, PSA 112.64, QED 0.72
Compound (SMILES): CC1(C)NC(=O)N(C[C@H](CS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N(O)C(=O)O)C1=O
InChIKey: FABJDGVMFIEUIN-OAHLLOKOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin) by fluorimetric assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 545.49, ALogP 3.09, HBA 7, HBD 3, PSA 153.55, QED 0.26
Compound (SMILES): C=CC(=O)N1CCC[C@H](n2nc(-c3c(C)cc(Oc4ccccc4)cc3C)c3c(N)ncnc32)C1
InChIKey: XNVVTSSPSNFSCT-IBGZPJMESA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of BLK (unknown origin) by Z'LYTE assay
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 468.56, ALogP 4.83, HBA 7, HBD 1, PSA 99.16, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)sc1nc(C)nc(N3CCN(C(=O)c4ccco4)CC3)c12
InChIKey: IWADAVHHSVNXCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 392.48, ALogP 4.02, HBA 6, HBD 0, PSA 62.47, QED 0.52
Compound (SMILES): Nc1ncc(-c2cc(C3CC3)nc(N3C[C@@H]4C[C@H]3CO4)n2)nc1OC(F)F
InChIKey: FSNRHEHUJCWRAQ-UWVGGRQHSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK expressed in HEK cells assessed as reduction in phospho-c-Jun level preincubated for 45 mins followed by doxycycline stimulation and measured after 24 hrs by MSD ELISA
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 376.37, ALogP 1.97, HBA 8, HBD 1, PSA 99.28, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCOCC3)cc(C)cc2C(=O)NO)cc1
InChIKey: XZKOJHGCRNWYSW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 449.53, ALogP 1.78, HBA 7, HBD 2, PSA 108.41, QED 0.49
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1cnccc1C(=O)O
InChIKey: BGMIWCIVXVXHDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.71, ALogP 2.61, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3cccc(F)c3)CC2CN(C)C)c1
InChIKey: FRHHUJHFLPXGFM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 2357 nM (pChEMBL 5.630000114440918)
Descriptors: MW 400.49, ALogP 2.67, HBA 4, HBD 1, PSA 53.01, QED 0.81
Compound (SMILES): CN(CC(=O)NCc1ccccc1)C(=O)CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: WNSAXKBODJJHCF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Partial agonist activity at human D4 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 477.44, ALogP 3.67, HBA 4, HBD 1, PSA 55.89, QED 0.6
Compound (SMILES): CN1CCN(C(=O)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)C(C(=O)NC(C)(C)C)C1
InChIKey: CMZYPGWYRMTMMW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Partial agonist activity at human D4 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 498.5, ALogP 2.95, HBA 5, HBD 1, PSA 59.13, QED 0.65
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIKey: JPECMMZHGMEUBF-SQIXAUHQSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Binding affinity to full-length human DNMT2 expressed in bacteria assessed as apparent dissociation constant by ITC method
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 570.49, ALogP 0.26, HBA 13, HBD 5, PSA 229.01, QED 0.16
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc([N+](=O)[O-])ccc4n3)o2)cc1
InChIKey: UDCAKLDMNJRQKW-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Competitive inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using 250 uM ATP and varying concentration of yeast RNA as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 1 to 7 hrs by Malachite green ATPase assay
Measurement: Ki = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 416.43, ALogP 6.11, HBA 5, HBD 1, PSA 106.47, QED 0.29
Compound (SMILES): COc1cccc(OC)c1[C@H]1CC[C@@H](N2CCN(C3CCCCC3)CC2)CC1
InChIKey: KUABCMYWOYJHGI-TYKWCNGQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp transporter (unknown origin) expressed in dog MDCK-MDR1 assessed as inhibition of fluorescent Calcein-AM transport by fluorescence based assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.58, ALogP 4.68, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): c1csc(-c2csc(Nc3ccc4c(c3)OCO4)n2)n1
InChIKey: HLVXQMTZCICUFK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 78.46 nM (pChEMBL 7.110000133514404)
Descriptors: MW 303.37, ALogP 3.74, HBA 7, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)cn1
InChIKey: HIWYRXWPCQHOSO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Displacement of N-terminal FITC-labeled Ub from full length biotinylated USP5 (unknown origin) expressed in Escherichia coli incubated for 1 hr by fluorescence competition assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 437.91, ALogP 2.12, HBA 5, HBD 2, PSA 116.67, QED 0.71
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cn1
InChIKey: XDLYKKIQACFMJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma assessed as inhibition constant
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 425.49, ALogP 2.25, HBA 9, HBD 2, PSA 125.38, QED 0.62
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CCCCC1
InChIKey: IDIXDCGAMNDIJB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.03, ALogP 5.32, HBA 4, HBD 1, PSA 75.71, QED 0.63
Compound (SMILES): O=C1NCCCCCNc2nccc(n2)Nc2cc1[nH]n2
InChIKey: LFAOBOWYZYMDBR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal NanoLuc-fused full length intact GSK3B (unknown origin) transfected in HEK293T cells incubated for 2 hrs in presence of tracer K8 by NanoBRET assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 287.33, ALogP 1.27, HBA 6, HBD 4, PSA 107.62, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)cc1
InChIKey: AIGSGJXYLHDMBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of P13Kalpha (unknown origin)
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 506.55, ALogP 1.65, HBA 11, HBD 3, PSA 157.48, QED 0.34
Compound (SMILES): O=C1CCc2cc(NC(=O)c3sc(N4CC(O)C4)nc3-c3cccc(F)c3)ccc2N1
InChIKey: CWZYHYDTJZNWHW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of full length human ALDH1A1 using propionaldehyde as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of NAD by luminescence microplate reader analysis
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 438.48, ALogP 3.27, HBA 6, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: OYNBEDDKSIPEQC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1 (unknown origin) by Ambit kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.85, ALogP 4.4, HBA 4, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(N)CCC(c2ccccc2)CC1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: GNPNHJBMXRSFCP-LQPPUZIUSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 preincubated for 30 mins followed by EGF(A) addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1483.87
Compound (SMILES): Nc1ncc(-c2cc(C3CC3)cc(N3C[C@@H]4C[C@H]3CO4)c2)nc1OC(F)F
InChIKey: PWQYILBUZALMLM-GJZGRUSLSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK expressed in HEK cells assessed as reduction in phospho-c-Jun level preincubated for 45 mins followed by doxycycline stimulation and measured after 24 hrs by MSD ELISA
Measurement: EC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 374.39, ALogP 3.18, HBA 6, HBD 1, PSA 73.5, QED 0.87
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4ccccc4)c(-c4ccccc4)s3)cs2)cc(OC)c1
InChIKey: IRXXDSHUFTXYPZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.61, ALogP 7.36, HBA 7, HBD 1, PSA 56.27, QED 0.27
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)c3c(n[nH]c3C)[C@@]12C
InChIKey: LWLIMHGDEFGWAK-SFHVURJKSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 340.34, ALogP 2.42, HBA 6, HBD 3, PSA 112.51, QED 0.69
Compound (SMILES): O=C(NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)C1CCCC1.O=C(O)C(F)(F)F
InChIKey: BQIQXEUZWUATST-GNAFDRTKSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity against recombinant human adrenergic alpha1B receptor expressed in CHO cells incubated for 30 mins by FLIPR analysis
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 493.05, ALogP 4.41, HBA 5, HBD 1, PSA 67.23, QED 0.51
Compound (SMILES): Nc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCCOc1cccc(Cl)c1
InChIKey: BKOMRHGWSXFZSH-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory Activity Assay: KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.95, ALogP 3.19, HBA 7, HBD 2, PSA 104.17, QED 0.36
Compound (SMILES): N#Cc1nc2c(nc1C#N)C1(OCCO1)c1ccccc1-2
InChIKey: SRDZVQATVIGJSQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of USP8 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 276.25, ALogP 1.45, HBA 6, HBD 0, PSA 91.82, QED 0.72
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(OCCN2CCCCC2)c2cc3nccc(C(=O)O)c3[nH]2)c1
InChIKey: PATSJMHSNAENAO-JXMROGBWSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin ) by Alphalisa analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 505.62, ALogP 3.91, HBA 6, HBD 3, PSA 110.79, QED 0.34
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: VTTDYXLYODLROC-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 474.49, ALogP 5.49, HBA 5, HBD 2, PSA 86.17, QED 0.41
Compound (SMILES): Nc1nccc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3c2)n1
InChIKey: OODPPJDFRMJIDK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human VEGFR2 autophosphorylation transfected in CHO cells measured after 2 hrs by chemiluminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.37, ALogP 5.41, HBA 5, HBD 2, PSA 90.13, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(c3cccc(F)c3)C4=O)nn2)cc1
InChIKey: ZNBGSCKJUKPSDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 22.85 nM (pChEMBL 7.639999866485596)
Descriptors: MW 521.49, ALogP 2.21, HBA 9, HBD 1, PSA 154.55, QED 0.3
Compound (SMILES): COc1cccc(-n2cc(C)c3cc(C(=O)NS(C)(=O)=O)ccc32)c1
InChIKey: ZOJAVJOACBCGOH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 358.42, ALogP 2.64, HBA 5, HBD 1, PSA 77.4, QED 0.78
Compound (SMILES): CCCN(CCCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: SQYZBSPQNGOKJY-MEKGRNQZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding by Perkin elmer analysis
Measurement: EC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 548.86, ALogP 8.06, HBA 4, HBD 2, PSA 46.94, QED 0.2
Compound (SMILES): Nc1ccc2ccccc2c1/N=N/c1ccc(/C=C/c2ccc(/N=N/c3c(N)ccc4ccccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIKey: ANGMGEOZQHWOBK-NKPXSSHVSA-N
Target: Sentrin-specific protease 1/Small ubiquitin-related modifier 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63165
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 678.75, ALogP 8.65, HBA 10, HBD 4, PSA 210.22, QED 0.05
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@H](CC)C(=O)O)c2C#N)cc1
InChIKey: BHGICTOJXFKNKP-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 assessed as reduction in PI4,5P2 production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 2 mM ATP by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 452.51, ALogP 5.51, HBA 6, HBD 2, PSA 108.13, QED 0.36
Compound (SMILES): CC[C@@H]1C[N+]2=C(C[C@@H]1/C(=C\OC)C(=O)OC)c1[nH]c3cccc(OC)c3c1CC2
InChIKey: LRKSTCBIGUUOED-DCHMLSIZSA-O
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgammaS binding incubated for 60 mins by scintillation spectroscopy analysis
Measurement: EC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 397.5, ALogP 3.28, HBA 4, HBD 1, PSA 63.56, QED 0.36
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H]3C[C@H]2CN3)n1
InChIKey: ZLGHCLDUFHILPH-KBPBESRZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: HPK1 Kinase Binding Assay: A stock solution of 1 mM test compound was prepared in DMSO. The compound plate was prepared by 3-fold and 11-point serial dilutions. 0.1 μL of the compound in DMSO was transferred from the compound plate to the white 384 well polystyrene plates. The assay buffer contained 50 mM HEPES, pH 7.5, 0.01% Tween-20, 5 mM MgCl2, 0.01% BSA, and 5 mM DTT. 5 μL of 4 nM active HPK1 (SignalChem M23-11G) prepared in the buffer was added to the plate. The enzyme concentration given was based on the given stock concentration reported by the vender. 5 μl of 18 nM tracer 222 (ThermoFisher PV6121) and 4 nM LanthaScreen Eu-Anti GST antibody (ThermoFisher PV5595) were added. After one hour incubation at 25° C., the plates were read on a PHERAstar FS plate reader (BMG Labtech). Ki values were determined.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 491.5, ALogP 3.12, HBA 8, HBD 2, PSA 97.2, QED 0.44