lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N1CCOc2c(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)ncnc21
InChIKey: DRIDCYVCUDESRG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804M mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 5369 nM (pChEMBL 5.269999980926514)
Descriptors: MW 451.53, ALogP 4.76, HBA 8, HBD 3, PSA 117.44, QED 0.51
Compound (SMILES): Cl.NCCOC(=O)SCc1ccc(Cl)cc1Cl
InChIKey: DFOAXBFQZWDHJN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 measured after 60 mins by microplate reader assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 280.18, ALogP 3.32, HBA 4, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): C[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(S(C)(=O)=O)C[C@H]21
InChIKey: GFASAWMOOYRMJU-WYVHCHOOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant human BACE2 using fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 460.53, ALogP 3.6, HBA 7, HBD 1, PSA 109.2, QED 0.75
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc2c1C(=O)N(CC(F)(F)F)C2
InChIKey: KCBSUMCQPXLBJU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.41, ALogP 5.12, HBA 3, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): OC1CCN(C2Cc3ccccc3C2)CC1
InChIKey: LDKZBNVNFNFMKR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.31, ALogP 1.61, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): O=[N+]([O-])CC(c1ccc2ccccc2c1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: FEAWFYZKBZKQGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 392.46, ALogP 6.4, HBA 2, HBD 1, PSA 58.93, QED 0.28
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIKey: QDGVJMITKNOVTP-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant LIMK2 (330 to 632 residues) (unknown origin) expressed in baculovirus infected insect cells using CFL1 as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by RapidFire mass spectrometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.47, ALogP 3.1, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1ccc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)cc1OC
InChIKey: BQROJYIEHOOQBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 354.33, ALogP 3.83, HBA 6, HBD 2, PSA 68.3, QED 0.82
Compound (SMILES): CN(C)CC/C=C/c1cccnc1
InChIKey: ZZHZSKGOOLOJFA-ZZXKWVIFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhbition of [3H] nicotine binding to rat brain alpha4beta2 nAChR
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 176.26, ALogP 2.05, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(C3COC3)CC2)c2ccccc12
InChIKey: ZGAKAKFAYYKRBK-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins followed by addition of [3H]-SAM measured after 2 hrs by Topcount scintillation proximity assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 492.62, ALogP 3.56, HBA 6, HBD 2, PSA 88.59, QED 0.53
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@@H](Cc4ccccc4)C(C)C)cc32)c(C)c1NC(=O)CCl
InChIKey: BQBMCRLBNZQCEW-YMSBRDKKSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 519.05, ALogP 5.3, HBA 3, HBD 4, PSA 103.09, QED 0.24
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cc1cc(=O)oc2cc(O)ccc12)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: LKHULGUQAALLGL-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1BH10 reverse transcriptase expressed in Escherichia coli assessed as polymerization by real time FRET assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 623.68, ALogP 3.38, HBA 9, HBD 3, PSA 180.29, QED 0.11
Compound (SMILES): CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(C(F)(F)F)cc(C)nc23)c1Cl
InChIKey: XXLHCSHDXFDLHN-SFHVURJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at pSG5GAL4-DBD/LBD fused human RORgamma receptor expressed in COS7 cells co-expressing 5 copies of GAL4 response element after 18 hrs by luciferase reporter gene based assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 576.42, ALogP 5.35, HBA 5, HBD 1, PSA 88.6, QED 0.43
Compound (SMILES): C/C(=N\NC(N)=S)c1nnn(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C
InChIKey: RRKBFCHMSRWBJV-GIJQJNRQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by colorimetric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436.55, ALogP 1.39, HBA 9, HBD 3, PSA 140.18, QED 0.3
Compound (SMILES): Brc1ccc([N+]2=Cc3ccccc3CC2)cc1.[Br-]
InChIKey: AJQPKXORYJXCOT-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 63700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 287.18, ALogP 3.77, HBA 0, HBD 0, PSA 3.01, QED 0.7
Compound (SMILES): O=c1[nH]cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c(=O)[nH]1
InChIKey: MTLJCKRPLWHNCD-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 471.44, ALogP 2.85, HBA 6, HBD 5, PSA 131.35, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: XNWQJSPBCYZFAU-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.46, ALogP 3.21, HBA 6, HBD 3, PSA 99.77, QED 0.58
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CN(C(=O)C(C)C)Cc3cc(Cl)ccc32)CC1
InChIKey: ISLOXXPKCOGIIZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 440.98, ALogP 4.35, HBA 3, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(Cl)CC2)n1
InChIKey: LPIHDDUMXQSQSN-HWKANZROSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX expressed in HEK293 cells assessed as inhibition of choline release using LPC (18:1) as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured every 2 mins for 40 mins by resurofin-based fluorescence analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 413.83, ALogP 3.29, HBA 5, HBD 0, PSA 63.91, QED 0.57
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)CC1
InChIKey: VQLRPZQZJBYNGY-QHCPKHFHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K expressed in insect cells using Z-Leu-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 463.53, ALogP 3.55, HBA 4, HBD 2, PSA 99.06, QED 0.53
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1)C1CCCCC1
InChIKey: HWDUXQMOXBKBCE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 436.52, ALogP 5.69, HBA 4, HBD 3, PSA 99.35, QED 0.34
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCCCOc3ccc(Cl)cc3F)CC2)cc1
InChIKey: XWNGRCOGHSNGID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 469, ALogP 6.14, HBA 4, HBD 0, PSA 24.94, QED 0.35
Compound (SMILES): C[C@](O)(Cn1cccn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: YXHLTTCHDQTCMP-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki = 7398 nM (pChEMBL 5.130000114440918)
Descriptors: MW 338.29, ALogP 2.16, HBA 5, HBD 2, PSA 90.94, QED 0.89
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(CCNc2c3c(nc4ccccc24)CCCC3)nn1
InChIKey: CLNWLUWTLQVFCS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 667.8, ALogP 4.64, HBA 12, HBD 3, PSA 158.07, QED 0.14
Compound (SMILES): Fc1cc(-c2c[nH]c3ncccc23)cc2cccnc12
InChIKey: OAJJRWPTDSPUPV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 263.28, ALogP 3.92, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Cc1nnc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2N[C@H](CO)c2ccccc2)o1
InChIKey: DTHDBWPUQXSBEE-HXUWFJFHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 472.51, ALogP 4.13, HBA 10, HBD 3, PSA 135.29, QED 0.34
Compound (SMILES): C#CC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: LGFAIWUEBNWVDP-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 373.28, ALogP 3.86, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O
InChIKey: UMXCBOITVHCSTD-RXDIONOYSA-N
Target: Alpha-cobratoxin (SINGLE PROTEIN), Naja kaouthia
UniProt: P01391
Assay: Displacement of TAMRA-HAKTYMWDGWYMPTSH-NH2 from Naja kaouthia alpha-cobratoxin by fluorescence polarization assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 2052.33
Compound (SMILES): Nc1ncc(-c2ccc(OCC(=O)O)cc2)cc1-c1ccc(Cl)cc1
InChIKey: TYUVOSCOPCOESA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 = 5574 nM (pChEMBL 5.25)
Descriptors: MW 354.79, ALogP 4.11, HBA 4, HBD 2, PSA 85.44, QED 0.72
Compound (SMILES): COc1cc(-n2cccc2C(=O)N2CCSCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: BXDUOBQUMPJZQE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M (unknown origin) incubated for 1 hr
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 614.15, ALogP 4.98, HBA 10, HBD 3, PSA 130.48, QED 0.24
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1OC
InChIKey: XINGJGMSNDJSNH-ACCUITESSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 408.5, ALogP 4.13, HBA 4, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)cn1
InChIKey: XHMCMYNTRDDSMY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 464.48, ALogP 4.12, HBA 6, HBD 2, PSA 96.03, QED 0.45
Compound (SMILES): CCC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc(F)cc4OC)n3)cc2oc1=O
InChIKey: FDDRHWAVGSBKFR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 1087 nM (pChEMBL 5.960000038146973)
Descriptors: MW 504.52, ALogP 4.57, HBA 9, HBD 1, PSA 106.79, QED 0.29
Compound (SMILES): Cc1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOC/C=C\C2
InChIKey: MRYQRIKEBQGVBJ-IHWYPQMZSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 830.1 nM (pChEMBL 6.079999923706055)
Descriptors: MW 442.45, ALogP 4.55, HBA 7, HBD 2, PSA 84.85, QED 0.54
Compound (SMILES): Cc1ccc(Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIKey: ATPDSSDINQDMAK-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 68850 nM (pChEMBL 4.159999847412109)
Descriptors: MW 404.44, ALogP 2.53, HBA 5, HBD 1, PSA 86.09, QED 0.83
Compound (SMILES): C[C@](O)(Cn1cc(F)cn1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: QCAMABGFESMAGK-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.73, ALogP 1.94, HBA 5, HBD 2, PSA 90.94, QED 0.9
Compound (SMILES): Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@@H](O)[C@@H]1CSc1ccccc1
InChIKey: LNXVTBIUHMGHCE-DIWPDKLISA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human recombinant mGlu3 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 323.37, ALogP 0.5, HBA 5, HBD 4, PSA 120.85, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N[C@@H](CC1CC1)C(=O)Nc1cccnc1
InChIKey: ZRJMKPGPXKYTFK-INIZCTEOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 403.28, ALogP 3.77, HBA 3, HBD 3, PSA 83.12, QED 0.69
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CCCC2)c1
InChIKey: FCBBWFAJOJDUFL-IBVKSMDESA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 475.63, ALogP 5.14, HBA 4, HBD 2, PSA 82.53, QED 0.55
Compound (SMILES): CNc1nc2c(-c3ccnc(OC)c3)cnn2cc1C
InChIKey: PFPBQDHLDQGUHW-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGLPLFVQRTVART substrate in presence of [gamma33P] ATP measured after 20 min
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 269.31, ALogP 2.15, HBA 6, HBD 1, PSA 64.34, QED 0.79
Compound (SMILES): CC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)C1
InChIKey: MJLQPTUXPJMBNG-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.52, ALogP 3.85, HBA 6, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: FIGWQDHDUNOAHY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human GST-fused ALK5 expressed in baculovirus infected Sf9 cells assessed as incoporation of [33]Pi after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 398.45, ALogP 5.07, HBA 4, HBD 3, PSA 82.28, QED 0.39
Compound (SMILES): COCCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2ccccc21
InChIKey: QMZHENYYIFYXKE-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 419.45, ALogP 3.93, HBA 6, HBD 2, PSA 64, QED 0.63
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1
InChIKey: DDGITCXOHBVIFI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 455.52, ALogP 3.36, HBA 6, HBD 3, PSA 129.89, QED 0.41
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)NCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
InChIKey: KDSWYNPXRVTAIR-ZWEIZTMOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 828.97, ALogP 2.16, HBA 14, HBD 4, PSA 208.91, QED 0.11
Compound (SMILES): COc1cccc(-c2ccc3c(NC(=O)c4cccc(NC(=O)CCl)c4)n[nH]c3c2)c1F
InChIKey: BTHCJMVMWFFHPR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 452.87, ALogP 4.81, HBA 4, HBD 3, PSA 96.11, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3oc(=O)ccc3c2)cc1
InChIKey: RHIROIPIKQVRIJ-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1BH10 reverse transcriptase expressed in Escherichia coli assessed as polymerization by real time FRET assay
Measurement: IC50 = 597.4 nM (pChEMBL 6.21999979019165)
Descriptors: MW 578.69, ALogP 3.85, HBA 7, HBD 2, PSA 126.15, QED 0.24
Compound (SMILES): CN(Cc1cc(F)cc(F)c1)c1ccc2[nH]nc(/C=C/c3ccccn3)c2c1
InChIKey: HDMQHDILMFAMEX-FNORWQNLSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.41, ALogP 5.04, HBA 3, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): CCCCS(=O)(=O)Nc1cccc(C(=O)c2n[nH]c3ncc(-c4ccc(F)cc4C)cc23)c1F
InChIKey: INWGMTBWXPSYOW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 2, PSA 104.81, QED 0.34
Compound (SMILES): COc1c(F)ccc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIKey: AXRXVDQBZDUWIW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]nisoxetine from recombinant human Dopamine transporter after 120 mins by scintillation counting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 380.4, ALogP 3.72, HBA 5, HBD 0, PSA 52.39, QED 0.69
Compound (SMILES): CCN1CCN(c2c(C(C)=O)c(=O)oc3cc(Nc4ncc(F)c(-c5ccc(F)cc5OC)n4)ccc23)CC1
InChIKey: FENPXPBUKNHHHM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 535.55, ALogP 4.62, HBA 9, HBD 1, PSA 100.8, QED 0.27
Compound (SMILES): COC(=O)c1ccc2cc1OCCOCCN(C(=O)OC(C)(C)C)c1ccn3ncc-2c3n1
InChIKey: IBUADYJRFXMRSC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Displacement of fluorescent tracer from full-length human C-terminal NanoLuc-tagged CK2alpha' expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.48, ALogP 3.33, HBA 9, HBD 0, PSA 104.49, QED 0.52
Compound (SMILES): Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1ccncc1
InChIKey: OLLNDVOEDRYMSE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at Ser473 residue
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 356.45, ALogP 2.79, HBA 5, HBD 2, PSA 76.14, QED 0.62
Compound (SMILES): C=CC(=O)N1CCC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1
InChIKey: VFRSDNYJPASDOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 404.51, ALogP 4.22, HBA 3, HBD 2, PSA 78.09, QED 0.71
Compound (SMILES): C/C(=N\NC(N)=O)c1nnn(-c2ccc(C(=O)O)cc2)c1C
InChIKey: MSDNZYYYRWSHGH-VIZOYTHASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by colorimetric analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 302.29, ALogP 0.67, HBA 6, HBD 3, PSA 135.49, QED 0.56
Compound (SMILES): N#Cc1ccc(C2CCN(C(=O)CCS(=O)(=O)c3cccc4ncsc34)CC2)nc1
InChIKey: IDNDQRDAGBOELI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 440.55, ALogP 3.13, HBA 7, HBD 0, PSA 104.02, QED 0.6
Compound (SMILES): O=C(Cn1cc(F)c(=O)[nH]c1=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: MGPVEUJQVQJOMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 6 hrs measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 332.24, ALogP 0.39, HBA 7, HBD 1, PSA 111.37, QED 0.42
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NCCNCCCF)cn2)N1CC1(F)CC1
InChIKey: UBXGOMHUKQAISL-OSPHWJPCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (282 to 595 residues) expressed in baculovirus infected insect cells incubated for 1 hrs by TR-FRET Lanthascreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.57, ALogP 4.16, HBA 5, HBD 3, PSA 68.87, QED 0.4
Compound (SMILES): CC(C)Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccc(Cl)cc1
InChIKey: IWIKPPNCDBOEMO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 1.4 uM)
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 393.87, ALogP 4.09, HBA 5, HBD 0, PSA 56.89, QED 0.49
Compound (SMILES): COc1ccc2ccc(=O)oc2c1O
InChIKey: KIGCGZUAVODHMD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 16930 nM (pChEMBL 4.769999980926514)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCOCCOCCOCCCNC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: AHAOGTIMMFDVLG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MEC from recombinant human A3R expressed in CHO cell membranes
Measurement: Ki = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 735.8, ALogP 4.36, HBA 15, HBD 3, PSA 207.49, QED 0.08
Compound (SMILES): CN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)C1
InChIKey: IVBPBUTZXUYNRK-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.49, ALogP 3.55, HBA 6, HBD 2, PSA 90.98, QED 0.63
Compound (SMILES): CCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YWTBZUGWPNUPRC-RVXWVPLUSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 444.47, ALogP -1.01, HBA 12, HBD 4, PSA 191.78, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: RDYSCDNIOXVFKA-SNVBAGLBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 363.2 nM (pChEMBL 6.440000057220459)
Descriptors: MW 491.34, ALogP 2.3, HBA 8, HBD 3, PSA 132.95, QED 0.24
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)c(Cc1ccccc1)cn2CCCCCCC(=O)NO
InChIKey: WYSUCURDJHIDTK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 445.56, ALogP 5.96, HBA 5, HBD 2, PSA 80.29, QED 0.18
Compound (SMILES): COc1cccc(NC(=O)N2CCOc3ccc(-c4ccnc5ccccc45)cc3C2)c1
InChIKey: PZXMEJPBRRTTSF-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 425.49, ALogP 5.34, HBA 4, HBD 1, PSA 63.69, QED 0.48
Compound (SMILES): O=c1ccc2ccc(Oc3nc(Nc4ccc(N5CCC(N6CCCCC6)CC5)c(F)c4)nc4ccsc34)cc2[nH]1
InChIKey: QJAYBSRSVRQCAB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human wild type EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 = 12430 nM (pChEMBL 4.909999847412109)
Descriptors: MW 570.69, ALogP 6.66, HBA 8, HBD 2, PSA 86.38, QED 0.24
Compound (SMILES): Cc1c(N2CCCCC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl
InChIKey: NSGXAKNMXJAYCZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 558.9, ALogP 6.33, HBA 4, HBD 2, PSA 82.53, QED 0.34
Compound (SMILES): O=C(O)c1ccc(-c2ccc(-c3cc4ccc(O)cc4oc3=O)cc2)cc1
InChIKey: WXDMESLDXVYBQW-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Binding affinity to C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) at 200 nM by fluorescence assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 358.35, ALogP 4.53, HBA 4, HBD 2, PSA 87.74, QED 0.53
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3ccccc3Cl)c3ccccc32)nc1N
InChIKey: KJNIITLYGBYHAO-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02153
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 437.89, ALogP 3.43, HBA 8, HBD 2, PSA 125.18, QED 0.5
Compound (SMILES): Cc1nn(C)cc1NC(=O)C1(NC(=O)Nc2ccc(Br)cc2)CCCC1
InChIKey: XHNPNLAVXLTWBN-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 420.31, ALogP 3.56, HBA 4, HBD 3, PSA 88.05, QED 0.71
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(O[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)F
InChIKey: FXESDNFFQIPNSO-YLNUKYHNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (282 to 595 residues) expressed in baculovirus infected insect cells incubated for 1 hrs by TR-FRET Lanthascreen assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 491.53, ALogP 4.67, HBA 5, HBD 1, PSA 57.28, QED 0.49
Compound (SMILES): CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(-c4cccnc4)cc(C)nc23)c1Cl
InChIKey: RBIKDRQMNHWJAA-QHCPKHFHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at pSG5GAL4-DBD/LBD fused human RORgamma receptor expressed in COS7 cells co-expressing 5 copies of GAL4 response element after 18 hrs by luciferase reporter gene based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 585.51, ALogP 5.39, HBA 6, HBD 1, PSA 101.49, QED 0.31
Compound (SMILES): CCCN(CCC)C[C@@H](C)NC(=O)c1ccc(-c2nc(C(F)(F)F)no2)cc1
InChIKey: TVKINPHWFZJRCN-CYBMUJFWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of Class 2A HDAC4 in human Jurkat E6.1 cells using Boc-Lys-(TFA)-AMC as substrate by fluorogenic assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.43, ALogP 4, HBA 5, HBD 1, PSA 71.26, QED 0.69
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCN(C)C)cc32)c1C
InChIKey: VBPDEHRSGBYGIY-PGMHBOJBSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 451.62, ALogP 3.3, HBA 4, HBD 3, PSA 80.47, QED 0.48
Compound (SMILES): COc1ccccc1NC(=O)CC1SCCNC1=O
InChIKey: REOXVRQZJMCZKK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in absence of AMP-PNP by SPR assay
Measurement: Kd = 237000 nM (pChEMBL 3.619999885559082)
Descriptors: MW 280.35, ALogP 1.26, HBA 4, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CC(C3CCCCCC3=O)C2=O)cc1
InChIKey: WGSLQLRGHUDUEC-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of recombinant human COX2 expressed in baculovirus infected Sf21 cells using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 20730 nM (pChEMBL 4.679999828338623)
Descriptors: MW 364.42, ALogP 1.36, HBA 5, HBD 1, PSA 114.61, QED 0.64
Compound (SMILES): Cc1cccc(S(=O)(=O)N[C@H]2CCN(CCCc3noc4ccccc34)C2)c1
InChIKey: SYYIAXPMUWTBLV-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 399.52, ALogP 3.12, HBA 5, HBD 1, PSA 75.44, QED 0.66
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)N1CCCCC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: WFBJQCJVXAHYAP-VMPREFPWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 572.71, ALogP 3.11, HBA 5, HBD 3, PSA 116.84, QED 0.29
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1c(cc(C)c(C)c1OC)[C@@H](C(=O)Oc1ccccc1)[C@@](C)(O)[C@@H](C)C2
InChIKey: AAFSWZVIMJNAQQ-HBMMOJBUSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFFR2 expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP production incubated for 5 hrs by firefly/renilla luciferase reporter assay
Measurement: EC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 520.62, ALogP 5.64, HBA 7, HBD 1, PSA 83.45, QED 0.33
Compound (SMILES): CCCC[C@](C)(CO)Nc1nc(N)nc2cc(Cl)cnc12
InChIKey: QKMYHDMZQKIQAL-CQSZACIVSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 309.8, ALogP 2.61, HBA 6, HBD 3, PSA 96.95, QED 0.76
Compound (SMILES): Cc1ncc(-c2c(N)nn3ccc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)nc23)o1
InChIKey: CPFYQQLJCOBCAL-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 428.5, ALogP 4, HBA 7, HBD 1, PSA 102.55, QED 0.53
Compound (SMILES): C#CCN1CCCC(COC(=O)Nc2ccc(C(C)C)cc2)C1
InChIKey: VAGGJGRIOBVXEQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.43, ALogP 3.7, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC(=O)CNC(Cc1ccccc1)C(=O)O
InChIKey: VHNKWTJRDBTSID-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR measured by spectrophotometric method
Measurement: IC50 = 12260 nM (pChEMBL 4.909999847412109)
Descriptors: MW 481.51, ALogP 1.44, HBA 10, HBD 4, PSA 171.91, QED 0.23
Compound (SMILES): CCCC[C@H](CO)Nc1cc(N)nc2ccccc12
InChIKey: ILKNYUIUUMUPMV-LLVKDONJSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 3, PSA 71.17, QED 0.75
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C#N)(C5)O3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: IOSDCAPQULDBRE-PTXBDFQUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2 receptor expressed in HEK293 cell membrane by scintillation counting method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 409.53, ALogP 4.51, HBA 5, HBD 2, PSA 82.71, QED 0.71
Compound (SMILES): CCCCc1noc(CC2c3cccc(C)c3S(=O)(=O)N2C(=O)c2cccc(C(F)(F)F)c2)n1
InChIKey: BOZOOQCBHOFXBE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 in HEK-Blue hNOD2 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with MDP for 20 hrs by Spectrophotometer method
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 493.51, ALogP 4.87, HBA 6, HBD 0, PSA 93.37, QED 0.49
Compound (SMILES): C[C@@H](c1nnc(-c2ccc(Cl)cc2)o1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: JZHDATCXUIGYKM-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced mouse M109 cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 435.93, ALogP 7.15, HBA 4, HBD 0, PSA 51.81, QED 0.34
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(N)(=O)=O)CC3)cc2)nc2sccc12
InChIKey: WTHHTULGDNIPBZ-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 561.69, ALogP 4.71, HBA 9, HBD 2, PSA 137.47, QED 0.31
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(NC3CCC3)C(=O)N4)ncnc21
InChIKey: WWASZRLKXAUNIT-VWLOTQADSA-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-induced AKT phosphorylation at Ser473 residue preincubated for 20 mins followed by anti-IgM stimulation for 30 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 454.54, ALogP 3.59, HBA 8, HBD 2, PSA 110.51, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(NC(=O)NC3CCCCC3)cc2-c2ccccc2)cc1
InChIKey: ODKUJIHEBPCFNC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based enzyme immunoassay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 439.54, ALogP 3.64, HBA 5, HBD 3, PSA 119.11, QED 0.56
Compound (SMILES): Fc1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)cc1
InChIKey: CUKUYKASAFKELR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 488.57, ALogP 6.57, HBA 4, HBD 2, PSA 73.49, QED 0.29
Compound (SMILES): Oc1ccc(-c2nnc(Nc3ncccn3)o2)cc1
InChIKey: HECIYRGCNLFBSR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 255.24, ALogP 1.98, HBA 7, HBD 2, PSA 96.96, QED 0.74
Compound (SMILES): CC[C@@H](Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O)c1ccccc1
InChIKey: CQAWZWSXZWSVSN-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as increase in LPS-induced ATF2 phosphorylation stimulated with LPS for 35 mins followed by compound treatment measured after 1 hr in presence of ATP by Western blot analysis
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 402.5, ALogP 4, HBA 5, HBD 2, PSA 76.02, QED 0.63
Compound (SMILES): CCOC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1
InChIKey: VDDZOFLILWFGHD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PIP2 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 612.64, ALogP 2.29, HBA 11, HBD 1, PSA 134.5, QED 0.42
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1ccc(OC)c(OC)c1
InChIKey: RNBXOFWTDUMHKR-AGRJPVHOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 427.63, ALogP 6.91, HBA 3, HBD 1, PSA 47.56, QED 0.22
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(NC(=O)c3cccnc3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIKey: VHVYAGBATLGILC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 548.64, ALogP 4.34, HBA 5, HBD 1, PSA 99.68, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)C3CCC(=O)N3)[C@@H](C)O)CSSC[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC2=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCSC)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(=O)O)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](CC(C)C)C(=O)N[C@@H](C(=O)O)CSSC[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: HLDFCNVDDLLNAF-KUGIAWMBSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human RXFP4 expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production by pCRE beta-galactosidase reporter assay
Measurement: EC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 5116.94