lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@H](CN1CCc2ccccc2C1)Cn1ccc2c(F)cccc21
InChIKey: PEAAZIHWNDPKJV-QGZVFWFLSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 324.4, ALogP 3.2, HBA 3, HBD 1, PSA 28.4, QED 0.8
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]nc(-c4ccc(N5CCCCC5)nc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: UQCUSPZIFLESFD-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 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 546.06, ALogP 5.53, HBA 7, HBD 2, PSA 116.76, QED 0.27
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(F)c(C(F)(F)F)c3)cc2)SC1=S
InChIKey: LXNLALWLFLTXDE-CHHVJCJISA-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 = 16420 nM (pChEMBL 4.789999961853027)
Descriptors: MW 441.43, ALogP 4.8, HBA 4, HBD 1, PSA 57.61, QED 0.42
Compound (SMILES): Nc1cc(Nc2c[nH]nc2-c2nc3ccccc3[nH]2)ncn1
InChIKey: XZKFTOHWSWNMSA-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 = 135.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 292.31, ALogP 2.07, HBA 6, HBD 4, PSA 121.19, QED 0.46
Compound (SMILES): O=C(O)[C@H](C1CCCCC1)N1C(=O)/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)SC1=S
InChIKey: IDCKFBSEOPYQIL-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 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 505.58, ALogP 6.61, HBA 4, HBD 1, PSA 57.61, QED 0.37
Compound (SMILES): [2H]C([2H])([2H])C(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1)C(C)(C)C
InChIKey: KVVRECUZEBNORV-NKPWNUPESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using Dacyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by FRET assay
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 567.71, ALogP 2.42, HBA 7, HBD 3, PSA 137.57, QED 0.42
Compound (SMILES): C[C@@H](N)[C@@H](O)C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC[C@H](O)[C@@H](C)N
InChIKey: SRMFEHHBFSEVCX-HYSMXLRYSA-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 488.76, ALogP 5.39, HBA 5, HBD 5, PSA 112.73, QED 0.08
Compound (SMILES): CCN(c1ncnc2c(-c3ccc(S(C)(=O)=O)cc3)csc12)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: AWIMZOPQZFALIN-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 > 100 nM (pChEMBL 7)
Descriptors: MW 516.69, ALogP 4.99, HBA 8, HBD 0, PSA 92.7, QED 0.47
Compound (SMILES): CCN(CC)C(=O)CCN1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: DSIKQNYSFIESBM-YWEHKCAJSA-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 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 504.68, ALogP 4.64, HBA 5, HBD 0, PSA 56.33, QED 0.52
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Br)oc23)[C@H](O)C1
InChIKey: XNRKZXBYTWOQJQ-BYGPCAPMSA-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 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 488.33, ALogP 3.93, HBA 6, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cccc(F)c4O)CC3=O)ccc21
InChIKey: IDINZDYQDSLIQR-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 382.39, ALogP 4.07, HBA 5, HBD 1, PSA 79.2, QED 0.79
Compound (SMILES): COC(=O)c1c(N)sc(C(=O)Nc2nc3ccccc3s2)c1C
InChIKey: ZZGGTOAEGAIGJC-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 347.42, ALogP 3.29, HBA 7, HBD 2, PSA 94.31, QED 0.71
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)C#Cc2ccc(F)cc2)C3C)n1
InChIKey: KDBIKOZIMBJZDT-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 382.42, ALogP 2.2, HBA 7, HBD 0, PSA 76.8, QED 0.6
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccn2Cc2ccc(Cl)cc2)cc1
InChIKey: WZAQVGQZQJDAGN-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 431.9, ALogP 3.27, HBA 5, HBD 2, PSA 97.27, QED 0.63
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(C4CCC4)CC3)ccc12
InChIKey: VBUAEXPIFRASGV-RLWLMLJZSA-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 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 431.58, ALogP 4.93, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)C(C)(C)c2ccc(F)cc2)C3C)n1
InChIKey: DYMVWTOAILKLQL-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 400.48, ALogP 3.13, HBA 7, HBD 0, PSA 76.8, QED 0.68
Compound (SMILES): CN(C)c1cccc2[nH]c(-c3n[nH]cc3Nc3ncnc4[nH]ccc34)nc12
InChIKey: AVFIEWKTFOOUNQ-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 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.4, ALogP 3.03, HBA 6, HBD 4, PSA 114.2, QED 0.39
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc2[nH]c(-c3cnn(-c4ccccc4)c3C(F)(F)F)nc2c1
InChIKey: KNESFEKWVCHTPZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 452.4, ALogP 4.98, HBA 6, HBD 2, PSA 101.63, QED 0.4
Compound (SMILES): COCCN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: YVIJCUAIMAKVQA-SQJMNOBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 435.57, ALogP 4.03, HBA 5, HBD 0, PSA 45.25, QED 0.69
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc([N+](=O)[O-])c2nonc2c1)C(=O)NCc1ccc(B(O)O)cc1
InChIKey: CZNJLZHFEMUNBU-HNNXBMFYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using BAEE as substrate by colorimetric analysis
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 531.72
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2cc(F)c(F)cc2F)C3C)n1
InChIKey: OTNJLMSVWQMERY-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 = 638.85 nM (pChEMBL 6.199999809265137)
Descriptors: MW 393.39, ALogP 3.34, HBA 6, HBD 0, PSA 63.91, QED 0.63
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NC3CCNCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: FGOAPJOSVKTKMF-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 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 538.86, ALogP 6.87, HBA 3, HBD 3, PSA 61.36, QED 0.34
Compound (SMILES): O[C@H](CN1CCc2ccc(Br)cc2C1)Cn1ccc2ccc(Br)cc21
InChIKey: BENCAAJQHHJCBT-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 464.2, ALogP 4.59, HBA 3, HBD 1, PSA 28.4, QED 0.61
Compound (SMILES): CC(=O)c1c(N)sc(C(=O)Nc2ccc(C)cc2C)c1C
InChIKey: YMKXVFYPWCZQIW-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 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 302.4, ALogP 3.71, HBA 4, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): NC(=O)N1CCC(Oc2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC1
InChIKey: BGIQTJNNEQLXND-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 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 459.48, ALogP 3.66, HBA 6, HBD 2, PSA 110.44, QED 0.61
Compound (SMILES): CC1(N)CCN(c2nnc(Sc3ccccc3F)s2)CC1
InChIKey: KJIJKCCRLBASMH-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 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 324.45, ALogP 3.15, HBA 6, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: BUPHAKNPGZLFJL-BJQOXMAESA-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 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 433.57, ALogP 4.64, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)nn1Cc1cccc(N2CCN(C(=O)C3CC3)CC2)c1
InChIKey: YKIJUCSZNLHOPB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes incubated for 20 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.55, ALogP 4.45, HBA 6, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): COc1ccc2c(ccn2C[C@H](O)CN2CCc3ccccc3C2)c1
InChIKey: MBVMUGJPXQTTTC-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 336.44, ALogP 3.07, HBA 4, HBD 1, PSA 37.63, QED 0.78
Compound (SMILES): COc1cc(-c2cncc3c2CCOc2cc(N4CCNCC4)ccc2-3)cc(OC)c1OC
InChIKey: QFFKJPJEWNRMHC-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 3.79, HBA 7, HBD 1, PSA 65.08, QED 0.64
Compound (SMILES): O=C(OCc1c(-c2ccccc2)no[n+]1[O-])c1nc(CCl)n(-c2cccc(F)c2)n1
InChIKey: XTVDLWUNJWNOGA-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 429.8, ALogP 2.79, HBA 8, HBD 0, PSA 109.98, QED 0.26
Compound (SMILES): Nc1nccc(Nc2c[nH]nc2-c2nc3ccccc3[nH]2)n1
InChIKey: FWNSCTDCNOXXTQ-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 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 292.31, ALogP 2.07, HBA 6, HBD 4, PSA 121.19, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2ccc3[nH]c(-c4n[nH]cc4Nc4ncnc5[nH]ccc45)nc3c2)C[C@H](C)O1
InChIKey: HEIZZGRNVJAPMH-BETUJISGSA-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 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.49, ALogP 3.58, HBA 7, HBD 4, PSA 123.43, QED 0.34
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3cncs3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: GYPFDBDHZUZORA-SBIVBMLESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 552.87, ALogP 7.78, HBA 4, HBD 2, PSA 62.22, QED 0.38
Compound (SMILES): COc1cccc(C(c2ccc(C(F)(F)F)cc2)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O
InChIKey: CHOLRXRVDNMZAR-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 527.97, ALogP 6.53, HBA 5, HBD 1, PSA 48.83, QED 0.32
Compound (SMILES): O=C1OCc2ccc(N3N=C(c4ccccc4O)CC3=O)cc21
InChIKey: CRDUMEUBCFRQSX-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 308.29, ALogP 2.2, HBA 5, HBD 1, PSA 79.2, QED 0.86
Compound (SMILES): COc1ccc(-c2cc(-c3ccc4c(c3)OCO4)n3c(n2)nc2ccccc23)cc1
InChIKey: IUBJXKDHSASDMI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 395.42, ALogP 4.95, HBA 6, HBD 0, PSA 57.88, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1n[nH]c2ccc(OCc3c(Cl)cncc3Cl)cc12
InChIKey: JTGDJALSZGUHRX-UHFFFAOYSA-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 439.3, ALogP 5.64, HBA 4, HBD 2, PSA 79.9, QED 0.38
Compound (SMILES): O[C@H](CN1CCc2ccccc2C1)Cn1ccc2ccccc21
InChIKey: JPPLAEXKODYGTP-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 306.41, ALogP 3.06, HBA 3, HBD 1, PSA 28.4, QED 0.8
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3C4CC3CN(CCCF)C4)ccc12
InChIKey: QDOSKYRZBGVQKT-WTIXNQEISA-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 = 1361 nM (pChEMBL 5.869999885559082)
Descriptors: MW 449.57, ALogP 4.88, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1n[nH]c2ccc(OC(C)c3ccncc3)cc12
InChIKey: HMFPOBLJJZYUFW-UHFFFAOYSA-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 384.44, ALogP 4.89, HBA 4, HBD 2, PSA 79.9, QED 0.46
Compound (SMILES): C=C(c1ccc(OC)c(OC(C)C(=O)NO)c1)c1cc(C)nc2ccccc12
InChIKey: JHDGREREKKWHSC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 derived from human HeLa cell extract using Ac-Leu-Gly-Lys (Ac)-AMC as substrate by fluorescence based assay
Measurement: IC50 = 1465 nM (pChEMBL 5.829999923706055)
Descriptors: MW 378.43, ALogP 3.89, HBA 5, HBD 2, PSA 80.68, QED 0.5
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: VLEYAQHELLWVRH-QPJJXVBHSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 13.86 nM (pChEMBL 7.860000133514404)
Descriptors: MW 401.18, ALogP 5.08, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]nc(-c4ccc(N5CCCC5)nc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: IPNCMKXSLBXHJU-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 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 532.03, ALogP 5.14, HBA 7, HBD 2, PSA 116.76, QED 0.29
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)nc2)[C@@H]3C)n1
InChIKey: HYOXEYAMTXHSRP-MRVPVSSYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 3815.38 nM (pChEMBL 5.420000076293945)
Descriptors: MW 359.39, ALogP 1.86, HBA 8, HBD 0, PSA 89.69, QED 0.65
Compound (SMILES): COc1cc(OC(C)=O)ccc1/C=C/C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: WAAPQMLXNKNOBY-UXBLZVDNSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 20.99 nM (pChEMBL 7.679999828338623)
Descriptors: MW 364.32, ALogP 4.54, HBA 4, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): COc1cc(OC(=O)c2cccs2)ccc1/C=C/C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: PEKLHJCHYONPMB-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 = 10.05 nM (pChEMBL 8)
Descriptors: MW 432.42, ALogP 5.89, HBA 5, HBD 0, PSA 52.6, QED 0.21
Compound (SMILES): O=C1OCc2ccc(N3N=C(c4cccc(F)c4O)CC3=O)cc21
InChIKey: GQQIMPMVLJYESP-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 326.28, ALogP 2.34, HBA 5, HBD 1, PSA 79.2, QED 0.86
Compound (SMILES): CN1CC(C(=O)N2CCN(c3ccc4c(c3)[C@@H]3C[C@H]4CCN3C(=O)OCc3ccccc3)CC2)C1
InChIKey: SPOWGSLLJYGDKG-RLWLMLJZSA-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 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 474.61, ALogP 3.47, HBA 5, HBD 0, PSA 56.33, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1n[nH]c2ccc(OCc3ccccn3)cc12
InChIKey: GKCFDUVRSGTOQW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 370.41, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.5
Compound (SMILES): C[C@H]1Nc2ccn3ncc(c3n2)C(=O)N[C@@]2(C)CC3=CC(F)=CC1C3O2
InChIKey: KZNWRBSYSUFFOG-NCKZXCJXSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK preincubated for 5 to 10 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 355.37, ALogP 2.19, HBA 6, HBD 2, PSA 80.55, QED 0.76
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C32CC2)n1
InChIKey: RNTDTUQLXLGQHN-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 = 3269.47 nM (pChEMBL 5.489999771118164)
Descriptors: MW 370.41, ALogP 2.39, HBA 7, HBD 0, PSA 76.8, QED 0.69
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(-c2ccc(O)cc2)s1
InChIKey: UEYHWIIOJKTWJM-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 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 313.35, ALogP 4.51, HBA 3, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): C[C@H]1Nc2ccn3ncc(c3n2)C(=O)NC[C@@H](CF)Oc2ccc(F)cc21
InChIKey: CQRRHOGDBIREMX-ZYHUDNBSSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of wild type ROS1 (unknown origin) expressed in BaF3 cells incubated for 4 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 373.36, ALogP 2.5, HBA 6, HBD 2, PSA 80.55, QED 0.69
Compound (SMILES): Clc1nccc(Nc2c[nH]nc2-c2nc3ccccc3[nH]2)n1
InChIKey: SACKYCWIRFWCHB-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 = 240.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 311.74, ALogP 3.14, HBA 5, HBD 3, PSA 95.17, QED 0.51
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(C)CCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: ZPLAOUSRSXXBRU-LYOFKBFXSA-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 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 583.95, ALogP 6.61, HBA 4, HBD 2, PSA 55.81, QED 0.32
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3C4CCC3CN(CCCF)C4)ccc12
InChIKey: SRCFTYKYJHCCKY-QOBJACCBSA-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 463.6, ALogP 5.27, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): c1cc(N2CCCC2)c2nc(-c3n[nH]cc3Nc3ncnc4[nH]ccc34)[nH]c2c1
InChIKey: XRFPJCJXGWWJDN-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 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 385.44, ALogP 3.57, HBA 6, HBD 4, PSA 114.2, QED 0.38
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3cc(Cl)c(F)cc3F)ccc2o1
InChIKey: ULLOGRFZUSUESD-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 = 18730 nM (pChEMBL 4.730000019073486)
Descriptors: MW 553.97, ALogP 7.13, HBA 4, HBD 1, PSA 87.82, QED 0.22
Compound (SMILES): c1ccc(-c2n/c(=N/Cc3cccnc3)sn2-c2ccccc2)cc1
InChIKey: ZNSFCSODMWSTIU-XDOYNYLZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 344.44, ALogP 4.1, HBA 5, HBD 0, PSA 43.07, QED 0.56
Compound (SMILES): CN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)N1CCOCC1
InChIKey: GJYXPFFXILGDHQ-FBIMIBRVSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 304.34, ALogP -0.27, HBA 4, HBD 0, PSA 66.92, QED 0.7
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc2[nH]c(-c3cc(-n4ccnc4C)cc(C(F)(F)F)c3)nc2c1
InChIKey: IBEVWWBHQDKATB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.42, ALogP 5.29, HBA 6, HBD 2, PSA 101.63, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1)C(C)(C)C
InChIKey: CWJVKMSUJSZDGA-MCMNCZFGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using Dacyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by FRET assay
Measurement: IC50 = 5003 nM (pChEMBL 5.300000190734863)
Descriptors: MW 625.79, ALogP 3.81, HBA 8, HBD 3, PSA 146.8, QED 0.38
Compound (SMILES): CN(c1ccc2oc(C(=O)O)cc2c1)S(=O)(=O)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1
InChIKey: AOULTXKTOUFDCX-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 504.52, ALogP 2.61, HBA 9, HBD 2, PSA 155.46, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCN(CC(=O)N2C(=O)S/C(=C\c3ccc(OCc4ccccc4)cc3)C2=O)CC1
InChIKey: BCWHINKEOIUUJT-QNGOZBTKSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 515.61, ALogP 2.41, HBA 8, HBD 0, PSA 104.3, QED 0.52
Compound (SMILES): O=P([O-])([O-])CP(=O)([O-])CC(O)[C@H]1O[C@@H](n2ccnn2)[C@H](O)[C@@H]1O.[Na+].[Na+].[Na+]
InChIKey: CMWRKSYOIUFIDR-MTJNBUFKSA-K
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of C-terminal 6His-tagged human recombinant CD73 expressed in CHO cells incubated for 1 hr by malachite green based spectrophotometer assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 373.19, ALogP -2.34, HBA 9, HBD 6, PSA 195.46, QED 0.29
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(C3CCN(S(=O)(=O)C4CC4)CC3)cc2)n1
InChIKey: UFLOHGBINHLOSS-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 529.67, ALogP 5.84, HBA 7, HBD 1, PSA 108.21, QED 0.37
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2cccc(NS(=O)(=O)c3c[nH]c(=O)[nH]c3=O)c2)c1
InChIKey: FFINEEDMYJBAMR-UFFVCSGVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 17.21 nM (pChEMBL 7.760000228881836)
Descriptors: MW 427.44, ALogP 0.94, HBA 6, HBD 4, PSA 153.35, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)c2sc(N)c(C(N)=O)c2C)c(C)c1
InChIKey: JCPHKGOMZLHGFZ-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 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 303.39, ALogP 2.61, HBA 4, HBD 3, PSA 98.21, QED 0.81
Compound (SMILES): CC1(N)CCN(c2nnc(Sc3ccc(Cl)cc3Cl)s2)CC1
InChIKey: ZMUSEVFJBIKJPN-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 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 375.35, ALogP 4.31, HBA 6, HBD 1, PSA 55.04, QED 0.87
Compound (SMILES): COc1ccc(CCC(=O)N2CCC(SS[C@@H]3CCN(C(=O)CCc4ccc(OC)cc4)C3)C2)cc1
InChIKey: DRJAXZYYOAVDGH-DCWQJPKNSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis EthR by SPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 528.74, ALogP 4.85, HBA 6, HBD 0, PSA 59.08, QED 0.39
Compound (SMILES): CNc1ccc(-c2cnc(Nc3ccc(C4CC4)nc3)cc2C)c2c1C(=O)NC2
InChIKey: YDFBJGKBHVXXHH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: In Vitro Inhibitory Activity of the Compounds of the Present Invention on CSF-1R in Terms of Enzymology: Experimental Reagents:Necessary reaction buffer: 20 mM hydroxyethylpiperazine ethanesulfonic acid (pH 7.5), 10 mM magnesium chloride, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL bovine serum albumin, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO.The necessary cofactors were added separately to the CSF-1R kinase reaction.Enzyme: the concentration of CSF-1R was 2.5 nMTreatment with the Compounds:The compound to be tested was formulated with 100% DMSO into a solution with a specific concentration, and serial dilution was performed with DMSO through the intelligent pipetting assistant Integra Viaflo Assist.Experimental Procedure:Preparation of fresh necessary reaction buffer;All necessary cofactors were added to the above reaction buffer;CSF-1R kinase was added to the above matrix solution and shaken gently;Using acoustic technology (Echo550; nanoliter range), a solution of the compound in DMSO was added to the above kinase reaction mixture, and the reaction solution was incubated at room temperature for 20 minutes;33P-ATP (specific activity, 10 μCi/μl) was added to the above kinase reaction mixture to initiate the reaction;The reaction solution was incubated at room temperature for 2 hours;The kinase activity was detected by the filter-binding method;
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 385.47, ALogP 4.36, HBA 5, HBD 3, PSA 78.94, QED 0.61
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cc([N+](=O)[O-])ccc4O)CC3=O)ccc21
InChIKey: BVBHXMGWQVKWND-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 409.4, ALogP 3.84, HBA 7, HBD 1, PSA 122.34, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc3c(OC4CCN(c5nc(C6CCCC6)no5)CC4)ncnc23)cc1
InChIKey: IQNXYUQKMCRDEM-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 525.66, ALogP 4.85, HBA 10, HBD 0, PSA 111.31, QED 0.35
Compound (SMILES): O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CXRSMATXZCVFSZ-LSCFUAHRSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Binding affinity to human recombinant CD73 assessed as inhibition constant
Measurement: Ki = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 535.32, ALogP 0.42, HBA 12, HBD 6, PSA 218.61, QED 0.2
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)c3ccccc23)SC1=S
InChIKey: CCNQVLJFMLWIOX-PZLPMSIKSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 496.05, ALogP 7, HBA 4, HBD 1, PSA 57.61, QED 0.28
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1
InChIKey: JGKFGAXBENDJSP-YQGNQTSOSA-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 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 478.33, ALogP 4.47, HBA 6, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): COC(=O)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: LOVFGBDGBZUKPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase associated RNase H extracted from Escherichia coli BL21 (DE3) by microplate reader analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 235.19, ALogP 0.31, HBA 5, HBD 1, PSA 83.91, QED 0.33
Compound (SMILES): CS(=O)(=O)NC(=O)c1cccc(OC[C@@H]2C[C@H]2c2ccccc2)c1
InChIKey: GQXJHFPTZXCOES-RDJZCZTQSA-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 345.42, ALogP 2.56, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCO)CC3)ccc12
InChIKey: IILQIEDIHWUAHI-YKSBVNFPSA-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 421.54, ALogP 3.37, HBA 5, HBD 1, PSA 56.25, QED 0.8
Compound (SMILES): NC(=O)c1cc[n+]2[se]c(C3(O)C4CC5CC(C4)CC3C5)c(Br)c2c1.[Cl-]
InChIKey: HCCWTNCMJQOYDD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin)
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 455.23
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1n[nH]c2ccc(O[C@@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: LMXVXVRNOOYSEV-ZDUSSCGKSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 453.33, ALogP 6.2, HBA 4, HBD 2, PSA 79.9, QED 0.34
Compound (SMILES): COC(=O)c1cc(C)[n+]2[se]c(C3(O)CCCCC3)c(Br)c2c1.[Cl-]
InChIKey: CKTUCWYURUWNRE-UHFFFAOYSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin)
Measurement: IC50 = 1355 nM (pChEMBL 5.869999885559082)
Descriptors: MW 432.2
Compound (SMILES): O=C(Nc1ccncc1C(=O)NCCCO)c1csc(-c2c(F)cccc2F)n1
InChIKey: BUNZQZSOKIVBHI-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 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 418.43, ALogP 2.85, HBA 6, HBD 3, PSA 104.21, QED 0.51
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3c[nH]c(=O)[nH]c3=O)cc2)cc1
InChIKey: NCQSVMZCVNGMFG-UFFVCSGVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 22.36 nM (pChEMBL 7.650000095367432)
Descriptors: MW 427.44, ALogP 0.94, HBA 6, HBD 4, PSA 153.35, QED 0.34
Compound (SMILES): Cc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(Cl)cccc1C(F)(F)F
InChIKey: IPRORBWTXQYWBO-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 464.85, ALogP 6.13, HBA 5, HBD 1, PSA 72.19, QED 0.4
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1Cc2cc(Cl)ccc2O1
InChIKey: RRGISKKUYCHQGK-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 435.91, ALogP 3.54, HBA 6, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): Cc1cc(N)n(Cc2ccccc2)n1
InChIKey: WRHZMJSDCJXWDL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 398107.17 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 187.25, ALogP 1.82, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): COc1ccc2c(ccn2C[C@H](O)CN2CCc3cc(OC)c(OC)cc3C2)c1
InChIKey: KPXDPCKDTXRXNI-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 40410 nM (pChEMBL 4.389999866485596)
Descriptors: MW 396.49, ALogP 3.09, HBA 6, HBD 1, PSA 56.09, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc3c(N4CCCC4)ncnc23)cc1
InChIKey: CPPIWJOOTGWOMR-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 > 100 nM (pChEMBL 7)
Descriptors: MW 359.48, ALogP 3.36, HBA 6, HBD 0, PSA 63.16, QED 0.72
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccn2Cc2ccccc2)cc1
InChIKey: OEQDDYMXBCWPHT-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 397.46, ALogP 2.61, HBA 5, HBD 2, PSA 97.27, QED 0.67
Compound (SMILES): N#Cc1cccc2c1ccn2C[C@H](O)CN1CCc2ccccc2C1
InChIKey: RHJYNICUFPTGQQ-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.42, ALogP 2.93, HBA 4, HBD 1, PSA 52.19, QED 0.8
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2cc(-c4ccc(F)cc4)nn2C)[C@@H]3C)n1
InChIKey: RWERMCYTCCCYAH-LLVKDONJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 126.38 nM (pChEMBL 6.900000095367432)
Descriptors: MW 438.49, ALogP 2.86, HBA 9, HBD 0, PSA 94.62, QED 0.49
Compound (SMILES): COc1cc(-c2cncc3c2COc2cc(N4CCN(C)CC4)ccc2-3)cc(OC)c1OC
InChIKey: SZCNTLPLQIJHEA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.54, ALogP 4.09, HBA 7, HBD 0, PSA 56.29, QED 0.58
Compound (SMILES): O[C@H](CN1CCc2cc(Br)ccc2C1)Cn1ccc2ccc(Br)cc21
InChIKey: BOCHOUDPABSLFS-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 464.2, ALogP 4.59, HBA 3, HBD 1, PSA 28.4, QED 0.61
Compound (SMILES): CNCCC(=O)N1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: AEUCUNJYBAAELI-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 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 462.59, ALogP 3.52, HBA 5, HBD 1, PSA 65.12, QED 0.71
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)[C@H]1CC(=O)N(c2ccccc2F)C1
InChIKey: FHSUTWOHQLSJIT-SFHVURJKSA-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 420.49, ALogP 3.64, HBA 4, HBD 0, PSA 58.44, QED 0.63
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCNc3ccncc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: PZNLRDILOIWPAA-LYOFKBFXSA-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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 575.88, ALogP 7.63, HBA 4, HBD 3, PSA 74.25, QED 0.24
Compound (SMILES): Cc1ccc(C2NCCc3cc(O)c(O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: QCFBTWFPSMWYJH-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 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 255.32, ALogP 2.64, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): Brc1ccc(-n2nc(-c3cccnc3)cc2-c2ccccc2)cc1
InChIKey: TZHWETVMXQTIER-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human USP8 expressed in Escherichia coli using K63-linked di-ubiquitin (ENZO BML-UW0730-0050) as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 376.26, ALogP 5.36, HBA 3, HBD 0, PSA 30.71, QED 0.48
Compound (SMILES): N#Cc1ccc2c(c1)c(C(=O)Nc1cc[nH]c1C(=O)O)cn2Cc1ccccn1
InChIKey: GSJLLKMVNWGTOR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid production using xanthine as substrate preincubated for 25 mins followed by substrate addition and measured for first 2 mins by spectrophotometric analysis
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 385.38, ALogP 3.23, HBA 5, HBD 3, PSA 123.8, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3ncc4c(C)cccn34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: HXUMFEVSZUTRGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 500.61, ALogP 3.97, HBA 9, HBD 2, PSA 99.92, QED 0.32
Compound (SMILES): N#Cc1cccc(NC(=O)c2ccc(-c3ccc(O)cc3)s2)c1
InChIKey: FYYPSUCERZXVBI-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 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 320.37, ALogP 4.24, HBA 4, HBD 2, PSA 73.12, QED 0.76
Compound (SMILES): O=C(O)C(F)(F)F.Oc1cc2c(cc1O)C(c1cccc3c1OCCO3)NCC2
InChIKey: TYPFILXCKUIXGZ-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 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.33, ALogP 2.1, HBA 5, HBD 3, PSA 70.95, QED 0.7