lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1cccnc1)NC1CCN(c2ncccn2)CC1
InChIKey: GHIMGULMAMLLAJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.38, ALogP 1.34, HBA 5, HBD 2, PSA 83.04, QED 0.89
Compound (SMILES): N#Cc1ccc2ccn(C[C@H](O)CN3CCc4ccccc4C3)c2c1
InChIKey: GYHUGSXIFINCTN-HXUWFJFHSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 331.42, ALogP 2.93, HBA 4, HBD 1, PSA 52.19, QED 0.8
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](S(=O)(=O)F)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(C)(C)C)cc1
InChIKey: NDEPBNKCDRPYSO-YGVHHCOISA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Inhibition of N-terminal 6his tagged human VHL (1 to 213 residues)/ElonginC/ElonginB expressed in Escherichia coli BL21 (DE3) using (FAM)-labeled HIF-1alpha peptide as substrate incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 912.14, ALogP 2.43, HBA 13, HBD 5, PSA 223.46, QED 0.06
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1
InChIKey: CIGSHOOAGYQLFG-JXMROGBWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 304.31, ALogP 5.22, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): Cc1cc2nc(-c3n[nH]cc3Nc3ncnc4c3ccn4C)[nH]c2cc1C
InChIKey: BXCXCVDSFLPTLE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 358.41, ALogP 3.6, HBA 6, HBD 3, PSA 100.1, QED 0.46
Compound (SMILES): COc1cccc(C(c2ccc(Cl)c(Cl)c2)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O
InChIKey: TXSZLAYZVAYLIT-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometer analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 528.87, ALogP 6.82, HBA 5, HBD 1, PSA 48.83, QED 0.31
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4F)oc23)[C@H](O)C1
InChIKey: VYWCQNKIILFBLC-BYGPCAPMSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.43, ALogP 3.31, HBA 6, HBD 3, PSA 113.96, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]nc(-c4ccncc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: RVHGXIUOUJYWPJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 480.91, ALogP 4.68, HBA 6, HBD 2, PSA 113.52, QED 0.35
Compound (SMILES): COC(=O)c1c(N)sc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1C
InChIKey: HTLJHRYLDKWXRI-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 2179 nM (pChEMBL 5.659999847412109)
Descriptors: MW 380.42, ALogP 2.7, HBA 8, HBD 2, PSA 109.11, QED 0.74
Compound (SMILES): CC(C)n1c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2c2c(OCC(F)(F)F)cc(N3CCN(C)CC3)cc21
InChIKey: KMBMYNDPNVGEFI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 669.73, ALogP 5.2, HBA 12, HBD 1, PSA 123.3, QED 0.22
Compound (SMILES): CN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)NCCc1ccc(F)cc1
InChIKey: SJWCYFFYCWOAFL-BPLDGKMQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 356.39, ALogP 1.37, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): COc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C3=NOC(C)(C)N3)c2n1
InChIKey: HYHRGQAQGDRQRW-LLVKDONJSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of human ROS1 using KKKSPGEYVNIEFG as substrate incubated for 120 mins in presence of [gamma-33P]-ATP
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 384.42, ALogP 3.07, HBA 8, HBD 2, PSA 85.07, QED 0.7
Compound (SMILES): O=C(OCc1c(-c2ccccc2)no[n+]1[O-])c1nc(CCl)n(-c2ccccc2C(F)(F)F)n1
InChIKey: SUPGJGAKZVCLNU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorometric assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 479.8, ALogP 3.67, HBA 8, HBD 0, PSA 109.98, QED 0.24
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(F)c4c2OCO4)C3C)n1
InChIKey: KRDWXBKUGPXEAO-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 248.78 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.42, ALogP 2.79, HBA 8, HBD 0, PSA 82.37, QED 0.66
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(C3CCN(S(=O)(=O)N(C)C)CC3)cc2)n1
InChIKey: PJCVZASHKXNIEM-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 532.67, ALogP 5.15, HBA 7, HBD 1, PSA 111.45, QED 0.4
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2cc(-c4ccc(F)cc4)n(C)n2)[C@@H]3C)n1
InChIKey: RFKSMHSVCCBNEQ-LLVKDONJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 101.13 nM (pChEMBL 7)
Descriptors: MW 438.49, ALogP 2.86, HBA 9, HBD 0, PSA 94.62, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccc(Br)cc1)c1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1
InChIKey: NOFZOUCKAQOQTQ-ZVBGSRNCSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 145.63 nM (pChEMBL 6.840000152587891)
Descriptors: MW 492.31, ALogP 1.39, HBA 6, HBD 4, PSA 153.35, QED 0.3
Compound (SMILES): COc1cccc2[nH]c(-c3n[nH]cc3Nc3ncnc4[nH]ccc34)nc12
InChIKey: VSEWCVJLVMHMKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 346.35, ALogP 2.98, HBA 6, HBD 4, PSA 120.19, QED 0.4
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NC[C@H]3CCN(C)C3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: UEZBPRKUDDZAEV-ZILBVRBKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 552.89, ALogP 7.07, HBA 3, HBD 2, PSA 52.57, QED 0.37
Compound (SMILES): O[C@H](CN1CCc2ccccc2C1)Cn1ccc2cc(F)ccc21
InChIKey: QZQCHSUCFKTFEP-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 18810 nM (pChEMBL 4.730000019073486)
Descriptors: MW 324.4, ALogP 3.2, HBA 3, HBD 1, PSA 28.4, QED 0.8
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(=O)(=O)C(C)C)CC3)cc2)n1
InChIKey: OQLFZLBTPCDLCF-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 532.67, ALogP 5.03, HBA 8, HBD 1, PSA 111.45, QED 0.4
Compound (SMILES): Clc1ccc2[nH]c(-c3n[nH]cc3Nc3ncnc4[nH]ccc34)nc2c1
InChIKey: KOLQXSHZACNPGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 350.77, ALogP 3.62, HBA 5, HBD 4, PSA 110.96, QED 0.4
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: DOKNTPSOFXCHQY-DLBZAZTESA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.46, ALogP 1.97, HBA 4, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(C(=O)[C@H]3C[C@@]45C=C[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)cc2)cc1
InChIKey: BCYIWAKEFHRPKV-UMQNPBTBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 103.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 646.78, ALogP 5.77, HBA 7, HBD 1, PSA 86.33, QED 0.22
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)s2)SC1=S
InChIKey: HGBIZQUVHBENFM-ZCQLHAAUSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 452.02, ALogP 5.91, HBA 5, HBD 1, PSA 57.61, QED 0.42
Compound (SMILES): FC(F)(F)c1cc(N2C(=S)Nc3ccccc3C23CCc2ccccc2N3)cc(C(F)(F)F)c1
InChIKey: YTNJBLGJDSYQOC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant PDE7A1 (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate preincubated for 15 mins followed by compound addition and measured after 1 hr by liquid scintillation method
Measurement: IC50 < 171 nM (pChEMBL 6.767000198364258)
Descriptors: MW 493.48, ALogP 7.15, HBA 2, HBD 2, PSA 27.3, QED 0.28
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN3CCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: SOEAZEBCIGSLSH-KYIMJNNYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 552.89, ALogP 7.22, HBA 3, HBD 2, PSA 52.57, QED 0.35
Compound (SMILES): O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@H](CC1CCCCC1)NS(=O)(=O)C(F)(F)F)C(=O)c1nc2ccccc2s1
InChIKey: UYWJZMTYNGGNKX-UGRPQDFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using Dacyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by FRET assay
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 697.8, ALogP 3.65, HBA 8, HBD 3, PSA 154.64, QED 0.3
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc4ccccc34)n3c(n2)nc2ccccc23)cc1
InChIKey: OFRAAIKPVDNAOI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin)
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 385.47, ALogP 6.68, HBA 3, HBD 0, PSA 30.19, QED 0.33
Compound (SMILES): CCCCCCCC1OC(=O)c2cc(N3N=C(c4ccccc4O)CC3=O)ccc21
InChIKey: WZMCXPWDUYPTHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.48, ALogP 5.11, HBA 5, HBD 1, PSA 79.2, QED 0.49
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)c6cnn(C)c6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: VVZAPRGVMSHNCD-DGYRSLSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 518.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 606.72, ALogP 4.56, HBA 8, HBD 1, PSA 94.92, QED 0.3
Compound (SMILES): CN(C)CCC(=O)N1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: FBFZJNQYPHJCAV-GJZUVCINSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 476.62, ALogP 3.86, HBA 5, HBD 0, PSA 56.33, QED 0.63
Compound (SMILES): O=C(Nc1cnccc1C(=O)NC1CCOCC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: CGAGDCFFLPLYSB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 444.46, ALogP 3.64, HBA 6, HBD 2, PSA 93.21, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCN(CC(=O)N2C(=O)S/C(=C\c3ccc(F)c(F)c3)C2=O)CC1
InChIKey: NBAGZIDDVAURDO-ZROIWOOFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 445.47, ALogP 1.1, HBA 7, HBD 0, PSA 95.07, QED 0.64
Compound (SMILES): O=C(Nc1ccncc1C(=O)N1CCC(O)CC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: RVPHQYZYPGQVEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 8368 nM (pChEMBL 5.079999923706055)
Descriptors: MW 444.46, ALogP 3.33, HBA 6, HBD 2, PSA 95.42, QED 0.64
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4ccc(Cl)cc4O)CC3=O)ccc21
InChIKey: MYZSMKOZECCYBY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.85, ALogP 4.59, HBA 5, HBD 1, PSA 79.2, QED 0.75
Compound (SMILES): Cc1cc2ccccc2n1C[C@H](O)CN1CCc2ccccc2C1
InChIKey: UHBJGYBIPFXXBF-HXUWFJFHSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 320.44, ALogP 3.37, HBA 3, HBD 1, PSA 28.4, QED 0.8
Compound (SMILES): C[C@@H]1c2nnc(-c3cccc(C4CC4)n3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: QRCAELHIVLIENY-CYBMUJFWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 149.62 nM (pChEMBL 6.829999923706055)
Descriptors: MW 377.42, ALogP 3.57, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): Cc1cc2c(s1)c(-c1ccc(C(=O)O)cc1F)nn2C(=O)c1c(Cl)cccc1Cl
InChIKey: XXIGXJMTLGUYBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgamma (unknown origin) incubated for 1 hr by TR-FRET method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 449.29, ALogP 5.91, HBA 5, HBD 1, PSA 72.19, QED 0.42
Compound (SMILES): COC(=O)c1c(N)sc(C(=O)Nc2ccccc2)c1C
InChIKey: BWKPWQXMESIWDK-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 290.34, ALogP 2.68, HBA 5, HBD 2, PSA 81.42, QED 0.85
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(-c2ccc(F)cc2)s1
InChIKey: QSJGFMSZDJCXQN-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 313.35, ALogP 4.51, HBA 3, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): C[C@]1(O)CC2=C(C[C@@]1(C)O)C(=O)c1c(O)cc(N3CCC(c4ccccc4)CC3)c(O)c1C2=O
InChIKey: OFXJDNGILUPGTD-SXOMAYOGSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Binding affinity to ZIKV RdRP by SPR assay
Measurement: Kd = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 463.53, ALogP 3.45, HBA 7, HBD 4, PSA 118.3, QED 0.5
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3ccc(O)c([N+](=O)[O-])c3)ccc2o1
InChIKey: MCRYALXRYDGMSV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 18690 nM (pChEMBL 4.730000019073486)
Descriptors: MW 544.54, ALogP 5.81, HBA 7, HBD 2, PSA 151.19, QED 0.18
Compound (SMILES): NC1CCN(C(=O)c2cnccc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC1
InChIKey: MVAFASHSTFGXGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 443.48, ALogP 3.3, HBA 6, HBD 2, PSA 101.21, QED 0.64
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2o1
InChIKey: PLAXAEHXEYJCJC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 486.89, ALogP 5.09, HBA 6, HBD 1, PSA 130.96, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccccc1
InChIKey: UWZWIOSTPXTKRG-VQHVLOKHSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of CHIKV nsP2 protease activity assessed as decrease in the fluorescence signal using peptide substrate measured for 20 mins by FRET analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.17, ALogP 4.65, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(-c4ccc(F)nc4)cc2)C3C)n1
InChIKey: AWXUKDPPEJVXPW-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 166.22 nM (pChEMBL 6.78000020980835)
Descriptors: MW 435.49, ALogP 3.52, HBA 8, HBD 0, PSA 89.69, QED 0.46
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccccc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2o1
InChIKey: UEDZBUFOCLIJKN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 483.55, ALogP 6.19, HBA 4, HBD 1, PSA 87.82, QED 0.3
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)Nc1nc2ccc(O)cc2s1
InChIKey: LRRMFCKUULBBQF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of human recombinant 17beta-HSD10 expressed in bacterial expression system assessed as decrease in NADH using acetoacetyl-CoA as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 335.77, ALogP 4, HBA 5, HBD 4, PSA 94.48, QED 0.53
Compound (SMILES): CC(NS(=O)(=O)c1ccc(C2=CC(c3ccc(Cl)cc3)n3nnnc3N2)cc1)C(=O)O
InChIKey: OYTJNWCCLBKYRN-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.9, ALogP 2.13, HBA 8, HBD 3, PSA 139.1, QED 0.51
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(=O)(=O)C(C)C)CC3)c(F)c2)n1
InChIKey: XAOUDXDFTYERSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 524.62, ALogP 4.5, HBA 8, HBD 1, PSA 111.45, QED 0.48
Compound (SMILES): O=C(OCc1cc(Cl)cc(Cl)c1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: FFOULWDEZZZKGY-CLOONOSVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 506.45, ALogP 6.05, HBA 4, HBD 0, PSA 36.02, QED 0.48
Compound (SMILES): CCNc1nnc(Cn2nc(C)cc2C)s1
InChIKey: OGQQDXKQAWKFFF-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 237.33, ALogP 1.83, HBA 6, HBD 1, PSA 55.63, QED 0.88
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)n2-c2ccccc2)cc1
InChIKey: YEGJVHMTNVKKLW-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 541.22, ALogP 3.94, HBA 5, HBD 2, PSA 97.27, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CN(CCO)CC2
InChIKey: OTZUQOYNSOBKIP-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 552.46, ALogP 5.55, HBA 6, HBD 3, PSA 103.37, QED 0.25
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)c6cccnc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: DTQUNKQNERLUCM-FKAQWWEGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 186.1 nM (pChEMBL 6.730000019073486)
Descriptors: MW 603.72, ALogP 5.23, HBA 7, HBD 1, PSA 89.99, QED 0.28
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(C3CCN(S(C)(=O)=O)CC3)cc2)n1
InChIKey: AKHXAACSZOZAAI-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 503.63, ALogP 5.31, HBA 7, HBD 1, PSA 108.21, QED 0.44
Compound (SMILES): NCCCOc1ccncc1NC(=O)c1csc(-c2c(F)cccc2F)n1
InChIKey: PMUBHUYTMZZLML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 4.55 nM (pChEMBL 8.34000015258789)
Descriptors: MW 390.42, ALogP 3.46, HBA 6, HBD 2, PSA 90.13, QED 0.6
Compound (SMILES): O=C(Nc1nccc(Nc2c[nH]nc2-c2nc3ccccc3[nH]2)n1)c1ccccc1
InChIKey: AANNWTQLEGZASL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 530.6 nM (pChEMBL 6.28000020980835)
Descriptors: MW 396.41, ALogP 3.74, HBA 6, HBD 4, PSA 124.27, QED 0.36
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H]3CCCN(C)C3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: PNRLTVYJDJFEBK-ZILBVRBKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 552.89, ALogP 7.22, HBA 3, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
InChIKey: IEAPXXHOUZJJLC-OWBBTNHHSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 411.55, ALogP 5.2, HBA 4, HBD 1, PSA 57.61, QED 0.5
Compound (SMILES): CC1=C(CSC(=O)N2CCCCC2)C(=O)c2ccccc2C1=O
InChIKey: OACYUUCFLGIXJS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.42, ALogP 3.72, HBA 4, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: UWQCFRHQCBCEBK-ZVBGSRNCSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 24.11 nM (pChEMBL 7.619999885559082)
Descriptors: MW 431.41, ALogP 0.77, HBA 6, HBD 4, PSA 153.35, QED 0.34
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc(Nc3nccc(Oc4c(C)cc(/C=C/C#N)cc4C)n3)cc2)CC1
InChIKey: GNISRUPAWFIVBV-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.64, ALogP 4.64, HBA 8, HBD 1, PSA 111.45, QED 0.43
Compound (SMILES): CN(C)C(CNC(=O)NCc1ccc(C(F)(F)F)cc1)c1cccc(F)c1
InChIKey: UIPPZNNSDSMBLL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressed with Galphai by cAMP assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 383.39, ALogP 3.95, HBA 2, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CN(CCO)C2
InChIKey: BWDPHTVAXCPRPQ-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 538.44, ALogP 5.5, HBA 6, HBD 3, PSA 103.37, QED 0.26
Compound (SMILES): CCCCCCCC1OC(=O)c2cc(N3N=C(c4cc(Cl)ccc4O)CC3=O)ccc21
InChIKey: VDMXTYVCJKLTGE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.93, ALogP 5.76, HBA 5, HBD 1, PSA 79.2, QED 0.42
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(-c4cnc[nH]4)cc2)[C@@H]3C)n1
InChIKey: JIUNOZTXJPGHEP-GFCCVEGCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.49, ALogP 3.32, HBA 7, HBD 1, PSA 92.59, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc3c(N4CCCCC4)ncnc23)cc1
InChIKey: LSUJXSFJIHTHEG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells preincubated for 5 hrs followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 373.5, ALogP 3.75, HBA 6, HBD 0, PSA 63.16, QED 0.7
Compound (SMILES): O=C(Nc1ccncc1C(=O)N1CCNCC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: MTFNUVVNIOMESB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 429.45, ALogP 2.78, HBA 6, HBD 2, PSA 87.22, QED 0.67
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(-c2cccc(O)c2)s1
InChIKey: XQXKPWZDZDBUKJ-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 313.35, ALogP 4.51, HBA 3, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cccc(Br)c4O)CC3=O)ccc21
InChIKey: PSRLRRKYIUHPHS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.3, ALogP 4.7, HBA 5, HBD 1, PSA 79.2, QED 0.68
Compound (SMILES): CCCCCCNc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc3oc(C(=O)O)cc3c2)cc1[N+](=O)[O-]
InChIKey: YWEXCANSKVWJFY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 551.62, ALogP 6.43, HBA 7, HBD 2, PSA 142.99, QED 0.11
Compound (SMILES): CC1c2ccccc2CCN1C[C@@H](O)Cn1ccc2ccc(Br)cc21
InChIKey: GHAPPHCQNXOUPH-XCWJXAQQSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 399.33, ALogP 4.38, HBA 3, HBD 1, PSA 28.4, QED 0.71
Compound (SMILES): COC(=O)c1cc[n+]2[se]c(C3(O)CCC(F)(F)CC3)c(Br)c2c1.[Cl-]
InChIKey: RNFILMPHYAZHPG-UHFFFAOYSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin)
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 454.15
Compound (SMILES): O=C(Nc1cnccc1OCCCCO)c1csc(-c2c(F)cccc2F)n1
InChIKey: WUUCPVVQTHJNIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 6.61 nM (pChEMBL 8.180000305175781)
Descriptors: MW 405.43, ALogP 3.89, HBA 6, HBD 2, PSA 84.34, QED 0.56
Compound (SMILES): COc1ccc(C(c2cccc(OC)c2O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1
InChIKey: SKIKJOIJEMIJMP-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometer analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 490, ALogP 5.52, HBA 6, HBD 1, PSA 58.06, QED 0.38
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc([N+](=O)[O-])c2nonc2c1)C(=O)NCc1ccccc1B(O)O
InChIKey: VDHXSLHHCSTMGO-HNNXBMFYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using BAEE as substrate by colorimetric analysis
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 531.72
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)c1cccn1-c1ccccc1
InChIKey: OKWSNHBAKPZBFK-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.51, ALogP 3.99, HBA 6, HBD 2, PSA 93.09, QED 0.49
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3cccc(Cl)c3)ccc2o1
InChIKey: LRBHANAWUYFIHD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.99, ALogP 6.85, HBA 4, HBD 1, PSA 87.82, QED 0.25
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Br)c(Br)n1Cc1ccccc1
InChIKey: QWJAMOWQBXGZJT-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 596.33, ALogP 5.57, HBA 6, HBD 2, PSA 93.09, QED 0.29
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(Cl)c(F)c2)C3C)n1
InChIKey: YJTDLSFTICRYHU-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 104.49 nM (pChEMBL 6.980000019073486)
Descriptors: MW 391.86, ALogP 3.72, HBA 6, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): O=C(Nc1nccs1)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: XDPHCIQPFYYIAU-DLBZAZTESA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 363.44, ALogP 4.14, HBA 4, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cccc(B(O)O)c1)C(=O)NCc1ccccc1
InChIKey: QHGIRHHYXMSBAA-SFHVURJKSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using BAEE as substrate by colorimetric analysis
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 444.73
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(Br)c(Br)n2-c2ccccc2)cc1
InChIKey: AUKSAZSIEQMTIY-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 541.22, ALogP 4.08, HBA 5, HBD 2, PSA 97.27, QED 0.51
Compound (SMILES): COc1ccc2nc(NC(=O)Nc3ccc(O)c(Br)c3)sc2c1
InChIKey: NQHYZPAMIUYOGO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of human recombinant 17beta-HSD10 expressed in bacterial expression system assessed as decrease in NADH using acetoacetyl-CoA as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 394.25, ALogP 4.42, HBA 5, HBD 3, PSA 83.48, QED 0.57
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(-c2ccc(O)c(Cl)c2)s1
InChIKey: GZRUYFVYEVJCPZ-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 347.8, ALogP 5.17, HBA 3, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2cc(F)c(F)c(F)c2)C3C)n1
InChIKey: WYTYDZWBDPIXBK-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 105.48 nM (pChEMBL 6.980000019073486)
Descriptors: MW 393.39, ALogP 3.34, HBA 6, HBD 0, PSA 63.91, QED 0.63
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(Sc3ccc4c(NC(C)=O)n[nH]c4c3)c2)c1
InChIKey: WIHFQIGUNWHWQM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 1 hr in presence of ATP by ADP-Glo based luminescence assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 432.51, ALogP 4.93, HBA 5, HBD 3, PSA 96.11, QED 0.4
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1Cc1cccc(N2CCN(C(=O)C3CC3)CC2)c1
InChIKey: ODXBKEDGMKYXEZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes incubated for 20 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.55, ALogP 4.57, HBA 5, HBD 1, PSA 70.47, QED 0.53
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
InChIKey: FJVKSHHPLMHDQZ-UZNZLNSGSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 445.99, ALogP 5.85, HBA 4, HBD 1, PSA 57.61, QED 0.43
Compound (SMILES): Cc1cccc(-n2nc(C(=O)OCc3c(-c4ccccc4)no[n+]3[O-])nc2CCl)c1
InChIKey: UGXMVYBZAYYJGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorometric assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.83, ALogP 2.96, HBA 8, HBD 0, PSA 109.98, QED 0.27
Compound (SMILES): CN(C)C(CNC(=O)NCCc1ccccc1)c1cccc(F)c1
InChIKey: KBROOZFLNRXQDO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressed with Galphai by cAMP assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 329.42, ALogP 2.97, HBA 2, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): O[C@H](CN1CCc2ccccc2C1)Cn1ccc2cc(Cl)ccc21
InChIKey: UPPQCJNOXOUMIJ-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 340.85, ALogP 3.71, HBA 3, HBD 1, PSA 28.4, QED 0.78
Compound (SMILES): CN(C)CCOC1CN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)C1
InChIKey: KIGSHHDICVKMNF-NLFFAJNJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 435.57, ALogP 4.02, HBA 5, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCC5)C4=O)nc3)ccn2)cn1
InChIKey: LDFNWQUVEYWFOH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R in human THP-1 cells assessed as reduction in AKT phosphorylation measured after 4 hrs by Western blot analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 418.46, ALogP 3.6, HBA 7, HBD 1, PSA 102.24, QED 0.69
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cc(N(C)C)ccc4O)CC3=O)ccc21
InChIKey: QXYNGANHWFXHGD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 4, HBA 6, HBD 1, PSA 82.44, QED 0.73
Compound (SMILES): O=C(OCc1ccc(F)cc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: GTKJIRGLYALTCK-NLFFAJNJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 455.55, ALogP 4.88, HBA 4, HBD 0, PSA 36.02, QED 0.62
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC(=O)N1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O
InChIKey: NYDLAPOYXYVHSC-HMAPJEAMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 498.52, ALogP 4.12, HBA 7, HBD 0, PSA 101.06, QED 0.37
Compound (SMILES): Cc1cncc(CNC(=O)NC2CCN(c3ncccn3)CC2)c1
InChIKey: BCLKGPBFWUZGAO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 1.65, HBA 5, HBD 2, PSA 83.04, QED 0.89
Compound (SMILES): O=C(O)C(F)(F)F.Oc1cc2c(cc1O)C(c1ccc(F)cc1)NCC2
InChIKey: YKWKPGNYYFLYPU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full-length LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) cells using H3K4me2 peptide as substrate incubated for 0.5 hrs by Amplex Red assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 259.28, ALogP 2.47, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): COc1ccc2c(ccn2C[C@H](O)CN2CCc3cc(Br)ccc3C2)c1
InChIKey: UVELBLLKIIBUNR-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 415.33, ALogP 3.83, HBA 4, HBD 1, PSA 37.63, QED 0.69
Compound (SMILES): C=C(c1ccc(OC)c(OC(F)C(=O)NO)c1)c1cc(C)nc2ccccc12
InChIKey: KTNKYIOGJFVNSI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 derived from human HeLa cell extract using Ac-Leu-Gly-Lys (Ac)-AMC as substrate by fluorescence based assay
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 382.39, ALogP 3.79, HBA 5, HBD 2, PSA 80.68, QED 0.5
Compound (SMILES): CC(=O)c1c(N)sc(C(=O)Nc2ccccc2)c1C
InChIKey: OWIRQXFZICTBBT-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 274.35, ALogP 3.09, HBA 4, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): N#Cc1ccc(N2CCC(CCC(=O)N3CCCC3)CC2)cc1
InChIKey: BLOJSAYUWXASOD-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis EthR by SPR assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 311.43, ALogP 3.18, HBA 3, HBD 0, PSA 47.34, QED 0.86
Compound (SMILES): COC(=O)c1cc2c(Br)c(C3(O)CCCCC3)[se][n+]2cc1F.[Cl-]
InChIKey: BUOUZAIYDMTCJP-UHFFFAOYSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin)
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 436.16