lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc(OC)c1O
InChIKey: CZJSJSCOTWQHGC-FWEHEUNISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOR expressed in CHO cells co-expressing C-terminally modified Galphaqi5 assessed as induction of calcium mobilization by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 631.73, ALogP 1.21, HBA 8, HBD 5, PSA 186.31, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: JPKCFPMOINBPTJ-KGIVRMCMSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 3742.2
Compound (SMILES): CCN1CCc2c(c3ccccc3n2CCC(=O)N2c3ccccc3Sc3ccccc32)C1
InChIKey: KKVLXBBVHBRIJD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 453.61, ALogP 6.24, HBA 4, HBD 0, PSA 28.48, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XCLGMOBLDKFAEO-CAPMYFLCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1849.17
Compound (SMILES): COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1nc(Nc2ccccc2C(N)=O)c2cc[nH]c2n1
InChIKey: BHYCJHSPIJOFSJ-RMKNXTFCSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 using tubulin as substrate measured after 4 hrs by [gamma-32P]-ATP assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 500.56, ALogP 3.61, HBA 8, HBD 5, PSA 150.29, QED 0.21
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc(Br)cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: SPSNHNYTLIKLAR-PGGKNCGUSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) by DSF-based fluorescence thermal shift assay
Measurement: Kd = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 527.83, ALogP 2.87, HBA 5, HBD 2, PSA 121.93, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: GGNLRFMGAYAJOC-ILVPIRNXSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 4401.98
Compound (SMILES): CN1CCN(c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccc(F)cc56)ccc34)cn2)CC1
InChIKey: IWDQHFKKTHSUKI-IDISGSTGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 128 μM ATP and 28 nM Aurora B (Invitrogen cat #PV3970). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 468.54, ALogP 3.89, HBA 5, HBD 2, PSA 77.15, QED 0.48
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSc3n[nH]c(C4CC4)n3)n(-c3ccccc3)n2)cc1C
InChIKey: DBAZHNMKICPZRD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 458.59, ALogP 5.19, HBA 6, HBD 2, PSA 88.49, QED 0.37
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Cl)cc2F)C1C1CCCCC1
InChIKey: VQNLJXWZGVRLBA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 351.81, ALogP 4.18, HBA 3, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): NCCCCc1ccc(S(N)(=O)=O)cc1
InChIKey: CNYIEBKKLBWNLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 expressed in Escherichia coli by stopped-flow CO2 hydration assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 228.32, ALogP 0.62, HBA 3, HBD 2, PSA 86.18, QED 0.72
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)C[C@@H]1C[C@H]1c1cc(F)ccc1OC.Cl
InChIKey: SSQQZDDUGAUYAE-ZFGDHOEWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 489.64, ALogP 5.92, HBA 4, HBD 1, PSA 54.46, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: YHMMMMGEFDYAPV-JTHBVZDNSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 521.04, ALogP 1.92, HBA 6, HBD 2, PSA 122.04, QED 0.51
Compound (SMILES): COc1cccn(CC(=O)NCCc2ccc(-c3ccccc3)cc2)c1=S
InChIKey: DHHBMHIBSJVIFD-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Competitive inhibition of human recombinant ERAP1 expressed in baculovirus infected sf9 cells using L-AMC as substrate incubated for 5 to 10 mins by Michaelis-Menten analysis
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 378.5, ALogP 4.25, HBA 4, HBD 1, PSA 43.26, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3ccc(C(=O)Nc4ccc(Cl)cc4C(=O)O)cc3C2=O)cc1
InChIKey: VDMQIQLKGNCVFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 527.94, ALogP 2.78, HBA 6, HBD 3, PSA 163.94, QED 0.4
Compound (SMILES): O=C(O)c1c[nH]c2c(ccc3cccnc32)c1=O
InChIKey: XZZHOJONZJQARN-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of tetracyclin/Dox-inducible N-terminal 3xFLAG/C-terminal GFP tagged human TET1 catalytic domain (1481 to 2136 residues) expressed in human U2OS cells assessed as reduction in 5-hydroxymethylcytosine level incubated for 24 hrs by immunofluorescence analysis
Measurement: EC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 240.22, ALogP 1.77, HBA 3, HBD 2, PSA 83.05, QED 0.63
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: INCBEFXULMHULH-KQYNXXCUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.68, ALogP -0.98, HBA 11, HBD 6, PSA 223.37, QED 0.23
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: KISZAGQTIXIVAR-VWLOTQADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha Y537S mutant degradation in human SK-BR-3 cells incubated for 24 hrs in presence of beta-estradiol by luciferase gene assay
Measurement: IC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 554.49, ALogP 7.8, HBA 3, HBD 1, PSA 49.77, QED 0.31
Compound (SMILES): COC(=O)[C@@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(OC)cc1
InChIKey: XHGVQCGRXICSSQ-AEFFLSMTSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 404.44, ALogP 1.61, HBA 6, HBD 1, PSA 116, QED 0.76
Compound (SMILES): CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O
InChIKey: AUYCSWFYKYVCLD-HXUWFJFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LRRK2 Kinase panel
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.52, ALogP 1.88, HBA 8, HBD 2, PSA 112.3, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl
InChIKey: BMTAXVGCZUSPJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 400.91, ALogP 2.25, HBA 5, HBD 3, PSA 109.49, QED 0.62
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccc(O)cc2)=N/O)s1
InChIKey: NWLIFJXMBIVZQT-LZYBPNLTSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 expressed in Escherichia coli by stopped-flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 357.37, ALogP -0.1, HBA 9, HBD 4, PSA 167.86, QED 0.25
Compound (SMILES): CCn1nc(-c2ccc3scnc3c2)c(C(N)=O)c1NC
InChIKey: HDMLUZMVBVBTJX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His-tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide as substrate after 90 mins by HTRF assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.38, ALogP 2.32, HBA 6, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): C=CC(=O)N1CCN2c3ncnc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)OC[C@@H]2C1
InChIKey: HRCJTOKNGFIMKE-AWEZNQCLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of C-terminal Avi and 6His-tagged human KRAS 2B G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 4 hrs followed by SOS1 addition by HTRF assay
Measurement: IC50 = 27090 nM (pChEMBL 4.570000171661377)
Descriptors: MW 460.93, ALogP 3.73, HBA 6, HBD 1, PSA 87.24, QED 0.46
Compound (SMILES): CC(C)NCC(O)COc1ccccc1CCCSCC(=O)NCCOCCOCCNC(=O)CS(=O)(=O)O
InChIKey: FSQGYGBQIPSEOT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human recombinant beta2 adrenoreceptor expressed in CHOK1 cells incubated for 30 mins by HTRF
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 593.77, ALogP 0.24, HBA 10, HBD 5, PSA 172.52, QED 0.09
Compound (SMILES): CN(Cc1cnc2ccccn12)C(=O)c1cc(COc2ccc3c(c2)OCO3)[nH]n1
InChIKey: NHYXEHRLFDHBCG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Binding affinity to SUMO-fused/His-tagged PDK3 (unknown origin) expressed in Escherichia coli by isothermal calorimetric titration analysis
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 405.41, ALogP 2.64, HBA 7, HBD 1, PSA 93.98, QED 0.53
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4cccc(Cl)c4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: CFTRQLKAHBITQD-NIULTJEISA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Activity at RORalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 670.04, ALogP 6.74, HBA 4, HBD 1, PSA 91.75, QED 0.36
Compound (SMILES): COc1ccc(-c2ncnc3ccc(-c4cnc5ccccc5c4)cc23)cc1OC
InChIKey: FCCLVMAOXQVMPJ-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) assessed as reduction in ADP formation using phosphatidyl inositol as substrate after 30 to 60 mins by TR-FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 393.45, ALogP 5.53, HBA 5, HBD 0, PSA 57.13, QED 0.4
Compound (SMILES): O=C(NCc1ncccc1F)c1cnn(C2CN(Cc3nc4ccccc4[nH]3)C2)c1
InChIKey: MJBZPQJOEYXYMI-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 10490 nM (pChEMBL 4.980000019073486)
Descriptors: MW 405.44, ALogP 2.28, HBA 6, HBD 2, PSA 91.73, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(F)cccc3Cl)c3ccccc32)cc1
InChIKey: JFLNFZQIUAHYTA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.8, ALogP 5.35, HBA 3, HBD 1, PSA 59.3, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cn1
InChIKey: OQSJGBSQFMXXBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: TR-FRET Assay: Table 1: Briefly, 20 μL aliquots of a 1.5× stock of ASK1, STK Substrate 3 and Assay Buffer were distributed in the wells of a white 384 well Optiplate, prior to addition of 0.3 μL of a 100× compound stock in DMSO, or DMSO alone in Blank and 100% Activity Controls. After a 10 minute pre-incubation, ASK1 protein kinase activity was initiated by addition of 10 μL of 300 μM ATP. After 5 hours, the kinase activity was quenched by addition of 30 μL of CisBio Kit 62ST3PEJ components: 0.5 μM of Streptavidin XL665; and 100×STK Antibody-Eu Cryptate; in Detection Buffer containing sufficient EDTA to chelate Mg2+ in the assay buffer. The plates were read after 65 minutes in an Envision Plate reader, with the following components and settings: Top Mirror, Lance Delfia Dual (662); UV Ex Filter, 320 nm (111); Emission Filter for donor, 615 nm (203); Emission Filter for Acceptor; 665 nM (205); and 100 usec delay, with 665/615 ratio output.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 415.46, ALogP 3.17, HBA 8, HBD 1, PSA 99.75, QED 0.51
Compound (SMILES): COc1ccccc1CN(C)CCCCCCNC(=O)c1cc(O)c(C(=O)NCCCCCCN(C)Cc2ccccc2OC)cc1O
InChIKey: LOZMIHJSTMOVJJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) self-induced aggregation after 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 662.87, ALogP 5.96, HBA 8, HBD 4, PSA 123.6, QED 0.08
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc2N1
InChIKey: RMWSKRBLJAUOOY-NRFANRHFSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal MetAP1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.85, ALogP 2.15, HBA 4, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): Cc1ccc(N/N=C(\C(=O)O)C(=O)C(F)(F)F)cc1
InChIKey: RJFITWNAPYZYNY-PXNMLYILSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human CES2 using 4-nitrophenylacetate as substrate assessed as release of 4-nitrophenol by spectrophotometric analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 274.2, ALogP 1.98, HBA 4, HBD 2, PSA 78.76, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1C1CC1CN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1.Cl
InChIKey: SMWNOTWKMBPIIJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 497.11, ALogP 6.14, HBA 6, HBD 0, PSA 43.18, QED 0.22
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1COc1cc(C(F)(F)F)ccc1-2
InChIKey: KPMCKYLLJGRODE-SLEUVZQESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type recombinant human C-terminal His8-tagged IDH1 expressed in Escherichia coli BL21 assessed as reduction in NADP consumption using DL-isocitrate as substrate preincubated for 60 mins followed by substrate addition and measured for 60 mins in presence of NADP by diaphorase/resazurin-based fluorescence assay
Measurement: IC50 = 2837 nM (pChEMBL 5.550000190734863)
Descriptors: MW 492.43, ALogP 4.43, HBA 8, HBD 1, PSA 94.4, QED 0.53
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc3cc(OCc4ccc(Br)cc4)ccc3c2)SC1=S
InChIKey: NZUUNLGIKOLXCV-NUJZUDFISA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant GST-tagged CDC25B expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 643.58, ALogP 7.56, HBA 5, HBD 2, PSA 82.63, QED 0.13
Compound (SMILES): COc1cc(NC(=O)c2ccc(C)c(C#Cc3cncc4ccccc34)c2)cc(OC)c1
InChIKey: UHLRTBUQNQGWLS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human N-terminal His6-tagged FGFR3 (447 to 761 residues) expressed in baculovirus infected Sf21 insect cells using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.48, ALogP 5.21, HBA 4, HBD 1, PSA 60.45, QED 0.46
Compound (SMILES): O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(c2ccccc2)CC1
InChIKey: DTSFWGSGVLNQNG-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of N-terminal His6-tagged human Bcl-xL (with internal deletion of 45 to 85 amino acids and C-terminal truncation for 212 to 233 residues) expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled FAM-Bid peptide based fluorescence polarization assay
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 497.64, ALogP 4.2, HBA 5, HBD 2, PSA 89.95, QED 0.43
Compound (SMILES): COC(=O)CN(C(C)=O)C(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1Cl
InChIKey: GSPWQWXABHYRBK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-orexin A from human OX2 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 529.82, ALogP 5.47, HBA 4, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): O=C(O)c1cc2cc(/C=C/c3cccc([N+](=O)[O-])c3)ccc2cc1O
InChIKey: QPSULSJAUWKSBP-SNAWJCMRSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as inhibition of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.32, ALogP 4.32, HBA 4, HBD 2, PSA 100.67, QED 0.42
Compound (SMILES): NC(=O)c1c(-c2ccc3scnc3c2)nn2c1NCCCCC2
InChIKey: KKYOODHRVFHQHE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His-tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide as substrate after 90 mins by HTRF assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 327.41, ALogP 2.85, HBA 6, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(N2CCCC2=O)cc1.N.N
InChIKey: ZSVHEVSWXWUMTA-HPMSOYMGSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 819.87, ALogP 4.14, HBA 11, HBD 5, PSA 251.19, QED 0.04
Compound (SMILES): CCN(CC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCCC2)c1
InChIKey: KXZKVZPYBMCFET-SZAHLOSFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 614.83, ALogP 5.39, HBA 6, HBD 3, PSA 94.14, QED 0.23
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC(C)(C)C
InChIKey: IUPAJXOHJKSRAU-DNQXCXABSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 652.68, ALogP 3.83, HBA 8, HBD 5, PSA 196.74, QED 0.06
Compound (SMILES): Nc1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21
InChIKey: ZYPFVFRPQQRTIM-QMMMGPOBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS assessed as unbound potency using L-tryptophan/kynurenine as substrate incubated for 15 mins followed by IFNgamma/LPS stimulation and incubated for 18 hrs by LC/MS-MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 263.23, ALogP 0.81, HBA 6, HBD 3, PSA 109.56, QED 0.32
Compound (SMILES): Nc1nc2ccc(SCc3ccccc3)cc2s1
InChIKey: CIQLLXFDAJINPX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 272.4, ALogP 4.17, HBA 4, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)C5CC5)C4)ncnc3n2C)c1C
InChIKey: XXLXWZKZZCNPJC-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 395.47, ALogP 1.94, HBA 8, HBD 0, PSA 90.96, QED 0.66
Compound (SMILES): C=CCOCC(O)C[SeH]
InChIKey: YQCUFGFATQCBJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 195.12
Compound (SMILES): Cc1nc(N)nc2c1c(-c1ccc3oc(N)nc3c1)nn2C(C)C
InChIKey: LGAJJTHJWVAHRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 peptide as substrate incubated for 1 hr by LanthaScreen assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 323.36, ALogP 2.69, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: FPFUCMKDBKBPMX-GQBCJCMZSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.109 nM (pChEMBL 9.960000038146973)
Descriptors: MW 3666.15
Compound (SMILES): COc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)[nH]3)c2)c(OC)c1
InChIKey: BNSNWCFNWYKJCG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of HIV1 reverse transcriptase using poly(rA)-oligo(dT)16 and [3H]-TTP incubated for 20 mins by liquid scintillation spectrometry
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 355.35, ALogP 2.2, HBA 7, HBD 3, PSA 105.58, QED 0.61
Compound (SMILES): CCN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: BXTOQSNOEVAGNK-CYVLTUHYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 344.4, ALogP 1.52, HBA 5, HBD 2, PSA 104.86, QED 0.82
Compound (SMILES): NCc1cccc(-c2cccc(C(=O)Nc3ccccc3CC(=O)O)c2)c1
InChIKey: VEQODTWEXCBUAZ-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.41, ALogP 3.69, HBA 3, HBD 3, PSA 92.42, QED 0.62
Compound (SMILES): Cc1noc2ccc(Nc3n[nH]c4ncc(F)cc34)cc12
InChIKey: JRJYHSWBPDNZCM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK cells co-expressing GIRK1/2 assessed as increase in glutamate-induced thallium flux preincubated for 140 secs followed by glutamate addition and measured after 2.5 mins by FluoZin-2-AM dye based fluorescence assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 283.27, ALogP 3.29, HBA 5, HBD 2, PSA 79.63, QED 0.59
Compound (SMILES): C=CCN(NC(=O)NCCCN1CCN(c2ccccc2OC)CC1)c1ccc(OC)cc1
InChIKey: KSKYFMKUEDYOIZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H] Spiperone from human D4.4 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 453.59, ALogP 3.12, HBA 6, HBD 2, PSA 69.31, QED 0.31
Compound (SMILES): CCCN(CCC)[C@H](c1ccccn1)[C@@H](c1ccccn1)N(CCC)C[C@H](O)CO
InChIKey: ARIVZVAHCXZRND-TUACAJSNSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 in human atrial myocytes assessed as blockade of Ikur current
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 414.59, ALogP 3.45, HBA 6, HBD 2, PSA 72.72, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCO)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: ZTNPVYBROJICQU-FUHWJXTLSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 437.91, ALogP 1.19, HBA 5, HBD 3, PSA 129.8, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc(C)c1Oc1ccnc(NC(=O)C2CC2)c1
InChIKey: KVVWSWZRLJGEJZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of fluorescein labeled ATP probe from His/GST-tagged c-Met (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 512.54, ALogP 5.38, HBA 6, HBD 2, PSA 102.32, QED 0.35
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1
InChIKey: ZKGOGZALFREBNG-KIEJEIKLSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 660.41, ALogP -0.34, HBA 18, HBD 5, PSA 289.19, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: ICOKTYNJWNRENY-CZVJXMOHSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 3657.14
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NS2(=O)=O)c1ccc(-c2ccccc2)cc1
InChIKey: MUSMQEOVWVXHSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic site preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 378.41, ALogP 3.04, HBA 4, HBD 2, PSA 92.34, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(OCCCCCCN2CCCC2)cc1O
InChIKey: RDXMXMFYYIGFGR-NTCAYCPXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 393.53, ALogP 5.32, HBA 4, HBD 1, PSA 49.77, QED 0.32
Compound (SMILES): Nc1ncnc2c1c(SCc1ccccc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: OJELGLQJHTUEFC-CNEMSGBDSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of ATG7 in human 293HEK cells assessed as inhibition of ATG7:ATG8 thioester formation after 8 hrs by Western blot analysis
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 468.52, ALogP -0.46, HBA 12, HBD 4, PSA 188.7, QED 0.33
Compound (SMILES): CCCNP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: XBRYFYVWFPOYAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant carbonic anhydrase 5A preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 354.37, ALogP 2.23, HBA 4, HBD 2, PSA 98.49, QED 0.74
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)c4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GUZDUMGZMCJBMI-JYFAEEROSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human f10a using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 807.98, ALogP 2.19, HBA 9, HBD 7, PSA 218.92, QED 0.11
Compound (SMILES): O=c1c(-c2ccccc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2
InChIKey: DSIMOSUKRNEDEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK cells incubated for 1 hr by Cheng-Prusoff analysis based microbeta scintillation counting method
Measurement: Ki = 1146 nM (pChEMBL 5.940000057220459)
Descriptors: MW 496.66, ALogP 5.15, HBA 5, HBD 1, PSA 63.03, QED 0.36
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)[C@H]2CC[C@H](NCCCC(F)(F)F)CC2)CC1)c1cc(C2CC2)on1
InChIKey: JUIJVVAAYOHJLW-SAABIXHNSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Uncompetitive inhibition of SMYD3 (unknown origin) assessed as inhibitory constant incubated for 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 506.59, ALogP 3.32, HBA 6, HBD 2, PSA 104.54, QED 0.5
Compound (SMILES): CCCCCCCN1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O
InChIKey: KJFYKBCYSRGUJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.39, ALogP 5.36, HBA 2, HBD 0, PSA 37.38, QED 0.34
Compound (SMILES): Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2)c2ccccc12
InChIKey: FEUCSULPDIVIMX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate preincubated for 5 mins followed by NADPH addition measured after 40 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.84, ALogP 5.52, HBA 3, HBD 1, PSA 59.3, QED 0.47
Compound (SMILES): Cc1ccc2c(C3=C(c4nn(C)c5ncccc45)C(=O)NC3=O)cn(CCCn3ccnc3)c2c1
InChIKey: HIDXSOQYNFDZGM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused wild-type IDH1 using sodium (D)-isocitrate as substrate by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 465.52, ALogP 3.09, HBA 8, HBD 1, PSA 99.63, QED 0.39
Compound (SMILES): CCCCCCCCCCCC(C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChIKey: AHLBNYSZXLDEJQ-CZEMMQRTSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human GST-tagged DAGLalpha expressed in HEK293F cell membranes using 1-stearoyl-2-arachidonoyl-sn-glycerol as substrate preincubated for 20 mins followed by substrate addition by enzyme coupled natural substrate assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(N4Cc5cccc(N(C)S(C)(=O)=O)c5C4)n3)cc2)CC1
InChIKey: OIXHMSMLJCOUJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of human MER using poly[Glu:Tyr] (4:1) as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 589.64, ALogP 3.82, HBA 8, HBD 1, PSA 101.98, QED 0.46
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1ccc(N2CCCC2)cc1
InChIKey: XCADKDXIJCDSJD-XSFVSMFZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 358.47, ALogP 2.77, HBA 5, HBD 2, PSA 87.79, QED 0.64
Compound (SMILES): Cc1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: IPZUHNOYKQXXBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant N-terminal GST-tagged CDK4 (S4-E303 residues)/Cyclin D1 (Q4-I295 residues) expressed in sf9 cells using RB-CTF as substrate incubated for 90 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 239.32, ALogP 3.41, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCC(c2ccccc2)c2ccccc2)ccc1CN
InChIKey: ZXPHIYQTYJUUQW-FIBWVYCGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human PRSS1 assessed as enzymatic cleavage of Benzoyl-GlyPro-Arg'Rh110-gammaGlu-OH by fluorescence analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 564.69, ALogP 4.03, HBA 7, HBD 2, PSA 115.37, QED 0.3
Compound (SMILES): CNC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: FYXUGQDHTWRPDY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by in vitro patch clamp method
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 421.46, ALogP 2.34, HBA 8, HBD 3, PSA 123.06, QED 0.53
Compound (SMILES): CCCN(CCC)[C@H](c1ccccn1)[C@@H](c1ccccn1)N(CCC)CCC
InChIKey: DYLKNMRHGPNHNA-DNQXCXABSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of recombinant human Kv1.5 expressed in CHO cells by IonWork high-throughput electrophysiology assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 382.6, ALogP 5.5, HBA 4, HBD 0, PSA 32.26, QED 0.46
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Br)cc2)CC1)NN(Cc1ccccc1)c1ccccc1
InChIKey: AIFZEYXRSJHTOL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H] Spiperone from human D4.4 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 522.49, ALogP 4.88, HBA 4, HBD 2, PSA 50.85, QED 0.31
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)CN(C)C)C4)c3c2)cc1C#N
InChIKey: FVDASCLSJSGZPE-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 250.4 nM (pChEMBL 6.599999904632568)
Descriptors: MW 445.53, ALogP 2.54, HBA 8, HBD 1, PSA 107.27, QED 0.62
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2occc12
InChIKey: YIYKCUUWYXAJOM-HBJKKLOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at recombinant mouse mu opioid receptor expressed in CHO cell membrane assessed as [35]-GTPgammaS binding incubated for 1.5 hrs by scintillation counting method
Measurement: EC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)cc(OCc4ccccn4)c3[nH]c2=O)ccc1C#N
InChIKey: ARZTYPQTGCGOHE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.89, ALogP 4.65, HBA 6, HBD 2, PSA 100.03, QED 0.43
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(Cl)c(F)c12
InChIKey: YRDCNEMHYLERHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7B receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 263.7, ALogP 3.84, HBA 2, HBD 1, PSA 33.61, QED 0.75
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(OCC(=O)O)cc1
InChIKey: QQXWNIAQCDPFCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of wild type full length human JAK2 (1 to 1132 residues) autophosphorylation expressed in HEK293T cells incubated in buffer with compound for 1 hr followed by treatment with enzyme and [gamma32P]-ATP for 15 mins by immunoprecipitation assay based autoradiography
Measurement: IC50 = 46530 nM (pChEMBL 4.329999923706055)
Descriptors: MW 447.43, ALogP 0.79, HBA 10, HBD 5, PSA 204.55, QED 0.34
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC(O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIKey: NRSBRNRWCATXOT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 6.84 nM (pChEMBL 8.15999984741211)
Descriptors: MW 485.03, ALogP 3.7, HBA 5, HBD 3, PSA 80.83, QED 0.43
Compound (SMILES): Cc1ccc(N2C[C@@]3(C)NCC[C@H]3c3cc(C)ccc32)cc1
InChIKey: QXRFTZSLKJIIFB-AZUAARDMSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma2 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 292.43, ALogP 4.29, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@](C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CN)C(C)C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: AZBNKKQVHDCMKS-NZYWHTRASA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human RXFP4 receptor expressed in CHOK1 cells cotransfected with beta-galactosidase assessed as inhibition of forskolin-stimulated cAMP by beta-galactosidase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 2501.97
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]32)cc1
InChIKey: JNTZCBIITZNVPZ-PEKKUUPUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO-K1 cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 2488 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.73, ALogP 6.76, HBA 3, HBD 1, PSA 40.54, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O
InChIKey: ODOKPTUWMSGFKA-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in insect cells using RHK-K(Ac)-AMC as substrate by fluorimetric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 486.57, ALogP 4.05, HBA 6, HBD 2, PSA 104.97, QED 0.28