lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CCCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cc1ccc2F
InChIKey: ZTAGECWGKNBMLO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR d746-750/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 469.56, ALogP 6.46, HBA 5, HBD 1, PSA 63.05, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(CN2C/C(=N\O)c3cc(Cl)ccc32)cc1)NO
InChIKey: YVFKGMCJELNJBM-JEZXPMEWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 357.8, ALogP 3.06, HBA 5, HBD 3, PSA 85.16, QED 0.34
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(CCc4ccccc4)CC3)o2)c2ccccc21.O=C(O)C(=O)O
InChIKey: STENMHAOBIBZMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 415.54, ALogP 5.09, HBA 6, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): CC#CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(C)c(OC)c4)nn32)CC1
InChIKey: AHMDZLBGZBQNJE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 465.55, ALogP 2.59, HBA 7, HBD 2, PSA 111.71, QED 0.66
Compound (SMILES): NCc1nc(-c2ccc(Oc3ccc(S(=O)(=O)CC4CS4)cc3)cc2)no1
InChIKey: WHNYBUAYDLDZCL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.49, ALogP 2.88, HBA 8, HBD 1, PSA 108.31, QED 0.6
Compound (SMILES): CCCCSc1cc2ccccc2nc1N
InChIKey: APRQEGXYKOMOAW-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 (27 to 287 residues) in HEK-Blue hTLR8 cells assessed as induction of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 232.35, ALogP 3.71, HBA 3, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): NCCCN1CCN(CCCNC2=C(c3c[nH]c4ccccc34)C(=O)N(CCCN3CCN(CCCN)CC3)C2=O)CC1
InChIKey: HNHWRICQFONUDJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 593.82, ALogP 0.55, HBA 9, HBD 4, PSA 130.2, QED 0.16
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3F)c12
InChIKey: UIVVRYOORUQDIX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2 by ADP glo kinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 446.49, ALogP 4.85, HBA 4, HBD 4, PSA 111.8, QED 0.35
Compound (SMILES): Cn1c(NC2CCN(CCc3ccc(C(=O)NC4(CO)CC4)cc3)CC2)nc2ccccc21
InChIKey: JKXHBICCRVDZLR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Q-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.58, ALogP 2.95, HBA 6, HBD 3, PSA 82.42, QED 0.49
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(Br)cc2)n1)c1ccc(Cl)cc1
InChIKey: HBEBAUXGHNQDQM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 652.91, ALogP 8.8, HBA 6, HBD 1, PSA 82.45, QED 0.15
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)NC)c2)c1=O
InChIKey: YDJWACIPYKROMX-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 409.49, ALogP 0.37, HBA 7, HBD 2, PSA 102.36, QED 0.69
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2cc(C(F)(F)F)nc(N3CCCC3)n2)CC1.Cl
InChIKey: IBXRTZGNYRLEIC-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 419.45, ALogP 3.37, HBA 5, HBD 0, PSA 52.57, QED 0.76
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnn2cc(-c3ccccc3)nc12
InChIKey: UGFWJLOCVRHXSF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 391.43, ALogP 4.71, HBA 5, HBD 1, PSA 72.18, QED 0.48
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2cc(Cl)sc2Cl)cc1
InChIKey: CTQVHVUMLFHEFW-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate incubated for 10 mins followed by substrate addition and measured 20 mins by fluorescence assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.25, ALogP 5.02, HBA 3, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@@H]1O
InChIKey: CWVRJTMFETXNAD-ZZVAFGPTSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate incubated for 1 hr by colorimetric assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc(C(=O)O)c3cc(Br)ccc3n2)cc1
InChIKey: BOMWVNAYFIBSPG-XVNBXDOJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 397.27, ALogP 4.93, HBA 3, HBD 1, PSA 53.43, QED 0.68
Compound (SMILES): N[C@@H]1CCCN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2)C1
InChIKey: GKWKFXDTPAWBBB-OAHLLOKOSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 481.39, ALogP 4.76, HBA 7, HBD 2, PSA 89.07, QED 0.44
Compound (SMILES): C[C@H](CCN1CCC(NC(=O)COCCOCCOCCOCCNC(=O)c2ccccc2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: IMLGIELSRWXEGU-WJOKGBTCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 645.84, ALogP 4.92, HBA 7, HBD 2, PSA 98.36, QED 0.16
Compound (SMILES): O=C(NCCNC(=S)Nc1ccc(O)c(O)c1)c1cc(=O)c2c(O)cccc2o1
InChIKey: CFVPWMXIGWWNAV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp using ATP substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen microplate reader analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 415.43, ALogP 1.63, HBA 7, HBD 6, PSA 144.06, QED 0.16
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cncc(NC[C@H](O)c5ccccc5)c4)cc23)cc1
InChIKey: VSTRBHWJZOVRDC-MHZLTWQESA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 518.58, ALogP 5.15, HBA 6, HBD 5, PSA 132.03, QED 0.17
Compound (SMILES): O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2ccccc2)c1
InChIKey: JQDWPQLTUCCHOR-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of full length human FTO (1 to 505 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 306.3, ALogP 0.9, HBA 5, HBD 2, PSA 113.43, QED 0.87
Compound (SMILES): O=C(NO)c1ccc(CN2CC(=O)N(Cc3ccccc3Cl)[C@H](Cc3ccccc3)C2=O)cc1
InChIKey: JTMMPDRQFKUMGA-HSZRJFAPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Fluor de lys as substrate by fluorescence based analysis
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 477.95, ALogP 3.44, HBA 4, HBD 2, PSA 89.95, QED 0.4
Compound (SMILES): COc1ccc(-n2cc(C(N)=O)c3ncn(-c4ccc(N5CCOCC5=O)cc4)c(=O)c32)cc1
InChIKey: GRISOVQJUMCPTE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor Xa (unknown origin)
Measurement: IC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 459.46, ALogP 1.65, HBA 8, HBD 1, PSA 121.68, QED 0.48
Compound (SMILES): c1ccc2c(CCN3CCN(c4ncnc5c4[nH]c4ccccc45)CC3)c[nH]c2c1
InChIKey: CJTXQTCYOKSTKS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) incubated for 30 mins by calcein AM analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 396.5, ALogP 3.96, HBA 4, HBD 2, PSA 63.84, QED 0.48
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccc(Br)cc1
InChIKey: OVFYCKRUQPYBEL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 427.29, ALogP 5.37, HBA 4, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)/C=C/c1ccccc1
InChIKey: PPIGFETZIJRNNZ-WOPHEGALSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 525.9 nM (pChEMBL 6.28000020980835)
Descriptors: MW 423.51, ALogP 1.54, HBA 4, HBD 2, PSA 95.58, QED 0.51
Compound (SMILES): COc1nc(N)nc(Nc2ccccc2)c1/N=C/Cc1ccccc1[N+](=O)[O-]
InChIKey: NHTIBVCQAJAWAI-CIAFOILYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.39, ALogP 3.66, HBA 8, HBD 2, PSA 128.56, QED 0.36
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3C)cc2)nc2cnccc12)C(N)=O
InChIKey: UXLIYIPGTOGQOI-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 421.5, ALogP 4.82, HBA 5, HBD 2, PSA 104.69, QED 0.46
Compound (SMILES): COCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=CO
InChIKey: UUWMRJJNLZLAAW-ZMBIFBSDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist potency at human H1 receptor
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 483.01, ALogP 3.26, HBA 6, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(Br)c(OC)c4)nn32)CC1
InChIKey: SRXKFAPDNBKKAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 518.41, ALogP 3.21, HBA 7, HBD 2, PSA 111.71, QED 0.57
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)NC1CCCCC1
InChIKey: PYWRKWXHHHDXDV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 415.58, ALogP 4.22, HBA 3, HBD 3, PSA 91.06, QED 0.62
Compound (SMILES): COc1ncccc1-c1noc(-c2nnn(Cc3ccc(CN4CCOCC4)cc3)c2N)n1
InChIKey: BJPKTCVZQHMNQB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel by Q-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.49, ALogP 1.86, HBA 11, HBD 1, PSA 130.24, QED 0.45
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)c(C(F)(F)F)nc32)c(Cl)cn1
InChIKey: OWZGDKKQAYXWKZ-LBPRGKRZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 669.01, ALogP 3.33, HBA 10, HBD 3, PSA 151.61, QED 0.26
Compound (SMILES): COc1ccc2nc3c(CO)cc(OC)cc3c(SC[C@H]3CCNC3)c2c1
InChIKey: PBGPFWACZLCJFH-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.5, ALogP 3.6, HBA 6, HBD 2, PSA 63.61, QED 0.5
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cccnc2OC)c1C
InChIKey: RCMTXBSJEBABBB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 437.54, ALogP 4.71, HBA 7, HBD 1, PSA 91.16, QED 0.51
Compound (SMILES): COOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCC(=O)OC
InChIKey: MQZLCRARJKZBGT-SXGWCWSVSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human MDM4
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 430.84, ALogP 3.64, HBA 7, HBD 0, PSA 86.66, QED 0.29
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCOCCP(=O)(O)O)OC(=O)CCCCCCCCCCC
InChIKey: UZGAIDMYDODDCR-FIRIVFDPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 710.96, ALogP 6.65, HBA 9, HBD 4, PSA 174.48, QED 0.03
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](C#Cc2ccccc2C(=O)O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: WUZDEJMCNWUFHF-YGJJZIGLSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 519.46, ALogP -3.3, HBA 12, HBD 7, PSA 226.79, QED 0.19
Compound (SMILES): C[C@@H]1CN(c2ccncc2NC(=O)c2ccnc(NC(=O)C3CC3)c2)C[C@H](C)O1
InChIKey: PVMJVQIVWNDSCP-OKILXGFUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 395.46, ALogP 2.69, HBA 6, HBD 2, PSA 96.45, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3cc4ccccc4cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)cc1C
InChIKey: LJCOMUJFBZZKDP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) incubated for 1 hrs in presence of ATP by ELISA assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 544.66, ALogP 4.53, HBA 7, HBD 2, PSA 124.15, QED 0.18
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1)C(C)C
InChIKey: WJEZCODLODFRQJ-WEZIJMHWSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 expressed in Escherichia coli BL21 assessed as inhibition constant using AL5 as substrate by continuous chromogenic assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 655.8, ALogP 4.03, HBA 6, HBD 3, PSA 137.15, QED 0.18
Compound (SMILES): CCCn1cc(C#N)c2ncnc(N3CCN(CCc4c[nH]c5ccccc45)CC3)c21
InChIKey: GKBREYOSDUWPNK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 413.53, ALogP 3.56, HBA 6, HBD 1, PSA 76.77, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C)(C)CC2C(=O)NO)cc1
InChIKey: WMYJDFANEQLDGP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human full length MMP2 using Mca-Pro-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 20 to 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 356.44, ALogP 1.77, HBA 5, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): O=C(NO)c1ccc(Cn2ncnc2-c2ccccc2)cc1
InChIKey: XQLHQQZDPISYFN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 341.4 nM (pChEMBL 6.46999979019165)
Descriptors: MW 294.31, ALogP 2.11, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): COc1nc2c(c(-c3cc(C(N)=O)c(O)c(F)c3F)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)nc(F)c2Cl)c(=O)n1C
InChIKey: YAULVJSIQRRWRW-LBPRGKRZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 649.03, ALogP 2.46, HBA 11, HBD 3, PSA 160.84, QED 0.26
Compound (SMILES): CCCCOc1ccc(F)c(-c2nc(C)c3nnc4ccc(OCC[18F])nc4n23)c1
InChIKey: UKIKPPWRGOSMCX-KVTPGWOSSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.43, ALogP 4.31, HBA 7, HBD 0, PSA 74.43, QED 0.4
Compound (SMILES): O=C(CCl)Nc1cccc(Oc2cc(NCc3ccccc3)ncn2)c1
InChIKey: SWAPCFYOLJWGBA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full-length MEK4 using p38-alpha as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 368.82, ALogP 4.06, HBA 5, HBD 2, PSA 76.14, QED 0.61
Compound (SMILES): O=C1CC2CCc3ccsc3C2=NN1CCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: RJYMXTYQGHBQCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK cell membrane incubated for 120 mins by microplate beta scintillation counting analysis
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 615.83, ALogP 5.04, HBA 8, HBD 0, PSA 78.22, QED 0.25
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIKey: CEYITZYIKGLXEN-VXKWHMMOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at M3 receptor (unknown origin)
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 380.46, ALogP 4, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): Cc1ncc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(F)cc12
InChIKey: NLTPJGABPAYONH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-D835Y mutant phosphorylation in human MOLM-14 cell incubated for 2 hrs
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 576.6, ALogP 5.08, HBA 6, HBD 2, PSA 87.38, QED 0.26
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(Cn2ccc(OCc3c(-c4ccccc4Cl)noc3-c3cccs3)n2)cc1
InChIKey: NXQKRWNUFQHJDF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR in human HepG2 cells
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 568.05, ALogP 7.91, HBA 7, HBD 1, PSA 90.38, QED 0.19
Compound (SMILES): NC[C@@H](CNc1cncc(-c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)c1)c1ccccc1
InChIKey: HOIDDIAWOSDERZ-QHCPKHFHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 462.56, ALogP 5.03, HBA 5, HBD 4, PSA 108.72, QED 0.26
Compound (SMILES): Cc1cc2cnc3[nH]ccc3c2n1[C@H]1CN(C(=O)CC#N)CC[C@H]1C
InChIKey: LKJRXQYMTPLADK-WBMJQRKESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 335.41, ALogP 3.15, HBA 4, HBD 1, PSA 77.71, QED 0.78
Compound (SMILES): C[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC(C)(C)COc2ccc(F)cc21
InChIKey: MNXGNEBABBRZPL-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin)
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 369.4, ALogP 2.94, HBA 6, HBD 2, PSA 80.55, QED 0.64
Compound (SMILES): CC(C)COc1ccc(NC(=O)CCN)c(C#Cc2cc(OCc3ccccc3)ccc2C(=O)NC(=O)C(=O)O)c1OCC(C)C
InChIKey: IXCLEEDNZFVFKQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Antagonist activity at human his 6- trx tagged MCL1-Bim BH3 peptide by fluorescence polarization competition assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 629.71, ALogP 4.36, HBA 8, HBD 4, PSA 166.28, QED 0.16
Compound (SMILES): CC(C)CC(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: PQMTWIVQXLFRBL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.44, ALogP 3.8, HBA 3, HBD 2, PSA 60.77, QED 0.89
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)NC3CC3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: QPNJJRLONMTPQV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) pre-incubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by mobility shifting assay
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 615.16, ALogP 4.19, HBA 10, HBD 4, PSA 140.82, QED 0.2
Compound (SMILES): c1ccc2c(c1)[nH]c1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc12
InChIKey: LIZUKPPSELEOKS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 387.44, ALogP 3.16, HBA 6, HBD 1, PSA 66.51, QED 0.58
Compound (SMILES): C[C@]12Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@@H]1C[C@@H](OC(=O)Oc1ccccc1)C[C@H]2OC(=O)Oc1ccccc1
InChIKey: FXQUITXUEGBSOF-WQAPMOEGSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of SOAT2 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 585.57, ALogP 5.46, HBA 11, HBD 1, PSA 143.62, QED 0.24
Compound (SMILES): O=C(Cn1cnc(C2CC2)n1)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@H]1CCO
InChIKey: QCQXHPGCLHGFID-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 576.53, ALogP 3.21, HBA 10, HBD 1, PSA 113.16, QED 0.43
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@H](CC)C(=O)NS(C)(=O)=O)c2C#N)cc1
InChIKey: QAFDANAQCWQOFC-HSZRJFAPSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 assessed as reduction in PI4,5P2 production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 529.62, ALogP 4.5, HBA 8, HBD 2, PSA 134.07, QED 0.32
Compound (SMILES): COc1cc(-c2ccccc2NS(C)(=O)=O)ccc1N1CCC[C@@H](NC(=O)Nc2ncc(C(F)(F)F)cc2F)C1=O
InChIKey: BURKKFWHPLNTHR-HXUWFJFHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 595.58, ALogP 4.6, HBA 6, HBD 3, PSA 129.73, QED 0.34
Compound (SMILES): CC(=O)Nc1nc(NCc2ccccc2)c2ncn(C3O[C@H](CC(=O)NCc4ccccc4)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
InChIKey: VLQLTFYXQDADEM-KDCJCDJKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to BuChE (unknown origin) assessed as inhibition constant incubated for 30 mins by ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 615.65, ALogP 2.86, HBA 12, HBD 3, PSA 175.66, QED 0.21
Compound (SMILES): CC(C)C(C(=O)O)C(C)NC(=O)Nc1ccc(Br)cc1
InChIKey: GYDLWCFVSYYOGO-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) expressed in CHO/Galpha16 cells assessed as increase in calcium flux by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 343.22, ALogP 3.32, HBA 2, HBD 3, PSA 78.43, QED 0.77
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCN(C(C)C)CC3)c2n1
InChIKey: XJEAXFMCSBXXBP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as TFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.56, ALogP 3.17, HBA 7, HBD 2, PSA 102.06, QED 0.59
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(F)c(O)c(C(N)=O)c3F)c3c(=O)n(C)cnc32)c(Cl)c(F)n1
InChIKey: YTJOTKRDVPGQRE-LBPRGKRZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 619, ALogP 2.45, HBA 10, HBD 3, PSA 151.61, QED 0.28
Compound (SMILES): Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)O)c2c1
InChIKey: TZORFOZZBMQHCM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 278.31, ALogP 3.61, HBA 3, HBD 1, PSA 63.08, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(C(=O)c3ncc[nH]3)cc2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: DSJMYOCWLYQGRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin)
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 500.86, ALogP 6.75, HBA 4, HBD 3, PSA 96.11, QED 0.26
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccc(F)cc2N1Cc1ccccc1
InChIKey: POPKLEHHMWALKP-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 313.38, ALogP 3.51, HBA 2, HBD 1, PSA 49.57, QED 0.92
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccnc(NCc5ccccc5)c4)n3)cc2C(F)(F)F)CC1
InChIKey: MIUQVPPSFVVYCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 519.58, ALogP 5.66, HBA 7, HBD 2, PSA 69.21, QED 0.33
Compound (SMILES): CC(C)n1c(=O)ccc2c1ccn2-c1c(Cl)cc(NC(=O)c2noc(=O)[nH]2)cc1Cl
InChIKey: RVJFOIOENWBYDP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human THRbeta transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.27, ALogP 3.61, HBA 7, HBD 2, PSA 114.92, QED 0.5
Compound (SMILES): Cc1ccncc1-c1ccnc2c1cnn2-c1ccc(F)cc1Cl
InChIKey: PATVIGDEBPZBCP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 338.77, ALogP 4.58, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): Cc1nn2c(c1C1CCN(C[C@H]3CN(CC4(C(=O)O)CCCC4)C[C@@H]3c3cc(F)cc(F)c3)CC1)CCC2
InChIKey: TVSDIXMZHFZVGK-JYFHCDHNSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) by ThioOrnithine Generating enzymatic assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 526.67, ALogP 4.96, HBA 5, HBD 1, PSA 61.6, QED 0.55
Compound (SMILES): Nc1ncc(-c2cc(N3CCC(F)(F)C3)nc(N3C[C@@H]4C[C@H]3CO4)n2)nc1OC(F)F
InChIKey: AVWDJSXSWJBVBP-UWVGGRQHSA-N
Target: Mitogen-activated protein kinase kinase kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.39, ALogP 1.94, HBA 9, HBD 1, PSA 102.52, QED 0.7
Compound (SMILES): O=c1[nH]n2c(=O)c3ccccc3nc2/c1=C/c1ccc(F)cc1
InChIKey: DCMYHQMCRQKYSM-LCYFTJDESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 307.28, ALogP 1.22, HBA 4, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): O=C(N[C@H]1CCNC1=O)c1cnc2cc(N3CCC3)ncc2c1
InChIKey: OZJANJJJUOPTTL-LBPRGKRZSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 311.35, ALogP 0.46, HBA 5, HBD 2, PSA 87.22, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)CCNC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIKey: SBNFPAABYCYHAL-ZDUSSCGKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) expressed in CHO/Galpha16 cells assessed as increase in calcium flux by FLIPR assay
Measurement: EC50 = 5629 nM (pChEMBL 5.25)
Descriptors: MW 400.27, ALogP 2.58, HBA 3, HBD 4, PSA 107.53, QED 0.54
Compound (SMILES): CC1(C)COc2ccc(F)cc2CN(C2CC2)c2ccc3ncc(n3n2)C(=O)N1
InChIKey: AWKLYKATURCYRK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 395.44, ALogP 2.94, HBA 6, HBD 1, PSA 71.76, QED 0.69
Compound (SMILES): CC1CCN(C2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)CC1
InChIKey: IYFJBRFRYIEECW-UHFFFAOYSA-N
Target: 7-dehydrocholesterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBM7
Assay: Inhibition of DHCR7 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.55, ALogP 3.36, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(=O)Oc2ccccc2)c(-c2cn(C)c3ccccc23)n1
InChIKey: JWXHBFDMXKXVLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 20 mins by HTRF assay
Measurement: IC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 548.65, ALogP 5.36, HBA 9, HBD 1, PSA 84.75, QED 0.22
Compound (SMILES): COc1cccc(Cc2cc(C)nn([C@H](C)C(=O)Nc3ccc(Cl)cc3)c2=O)c1
InChIKey: JQMCPEBDJPMQGI-OAHLLOKOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant FPR2 stably transfected in Flp-In-CHO cells assessed as increase in intracellular calcium mobilization incubated for 1 hr by Fluo-4 AM dye based fluorescence plate reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.89, ALogP 4, HBA 5, HBD 1, PSA 73.22, QED 0.66
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)[C@H]1C[C@@H](C(=O)O)C1)[C@@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIKey: YVDLNPCTVICUIF-PXAQALGRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) incubated for 20 mins by reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 495.55, ALogP 3.63, HBA 5, HBD 2, PSA 108.83, QED 0.66
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3nc(NC4CCOCC4)c4nc(CC#N)ccc4n3)cn2)CC1
InChIKey: PXKZURRELPODKZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 475.56, ALogP 2.81, HBA 10, HBD 2, PSA 133.88, QED 0.55
Compound (SMILES): O=c1[nH]c(=O)c2c(CCCCCl)cc(=O)oc2[nH]1
InChIKey: SAJIQNNNWCCCRQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at FFA3 (unknown origin) expressed in human Flp-In-293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Lance cAMP assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 270.67, ALogP 0.73, HBA 4, HBD 2, PSA 95.93, QED 0.63
Compound (SMILES): COc1ccccc1NC(=O)N[C@H](C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: NQRJFGWIXSYDRE-FQEVSTJZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using fluorogenic HDAC substrate measured after 20 mins by fluorescence assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 434.45, ALogP 3.32, HBA 5, HBD 5, PSA 128.79, QED 0.29
Compound (SMILES): CC(O)(c1cc(C(=O)N2Cc3ccccc3C2)ccc1O)C(F)(F)F
InChIKey: LUPOPEPZJJCGQC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.32, ALogP 3.32, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3I)C4=O)nn2)cc1
InChIKey: OLVMEDORIQWFPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 23.37 nM (pChEMBL 7.630000114440918)
Descriptors: MW 629.39, ALogP 2.68, HBA 9, HBD 1, PSA 154.55, QED 0.19
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(NC(=S)Nc4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)cc3)c2)[nH]1
InChIKey: FAJOBNJTLWHURK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 780.86, ALogP 9.53, HBA 10, HBD 6, PSA 153.65, QED 0.05
Compound (SMILES): C[C@H](NC(=O)c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccccc1
InChIKey: IKOHLRMVSCTKRA-ZDUSSCGKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by AutoQSAR method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 359.39, ALogP 2.6, HBA 5, HBD 2, PSA 92.67, QED 0.59
Compound (SMILES): CC(C)(N=[N+]=[N-])c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: XFJKWKSGZMUZSR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 14910 nM (pChEMBL 4.829999923706055)
Descriptors: MW 322.37, ALogP 4.09, HBA 3, HBD 1, PSA 89.3, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc5[nH]ccc5c4)n3)cc2)CC1
InChIKey: WLEZAWMTXUDFLE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 433.95, ALogP 4.85, HBA 6, HBD 3, PSA 72.11, QED 0.42
Compound (SMILES): O=C(CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: DOVYBMLGVFODNY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 626.58, ALogP 5.84, HBA 8, HBD 1, PSA 98.13, QED 0.18
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3ccc4c(C)cc(=O)oc4c3)n2)cc1
InChIKey: FHNISROOMWHNPC-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 389.42, ALogP 3.5, HBA 8, HBD 2, PSA 116.16, QED 0.5
Compound (SMILES): N=C1/C(=N\Nc2ccc(S(N)(=O)=O)cc2)C(N)=NN1c1ccccc1C(=O)O
InChIKey: RJWSPJVBYONZKN-NGOZOIBASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by colorimetric assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 401.41, ALogP 0.57, HBA 8, HBD 5, PSA 187.32, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIKey: LXRBPWHQMGKMRT-SFHVURJKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 507.58, ALogP 4.98, HBA 6, HBD 2, PSA 107.77, QED 0.52
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(c1ccc(OCCn3cc(CCCCCOc4cc(C(=O)O)nc5c(C)c6nc(C(=O)O)cc(O)c6cc45)nn3)cc1)c1nc(C)cn1[B-]2(F)F
InChIKey: LGKGNSNLRIGZKH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR-35 in human HT-29 cells assessed as desensitization of zaprinast induced DMR response incubated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 804.62
Compound (SMILES): CN1C(=O)COc2cc(Cn3c(=O)c4cncn4c4ccccc43)ccc21
InChIKey: YTBQKFMHGZGVAG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 360.37, ALogP 2.05, HBA 6, HBD 0, PSA 68.84, QED 0.55
Compound (SMILES): COc1c(F)cc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cc1F
InChIKey: GQNHQHGNTNCHJY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulator activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 in presence of EC20 concentration of acetylcholine by calcium mobilization assay
Measurement: EC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 378.4, ALogP 3.11, HBA 6, HBD 2, PSA 90.13, QED 0.73
Compound (SMILES): Nc1ncc(-c2ccc(O)cc2)c(C(F)(F)F)c1-c1ccc(O)cc1
InChIKey: DPXXYYBUAGZNMM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 346.31, ALogP 4.43, HBA 4, HBD 3, PSA 79.37, QED 0.64
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CNCCO)cc1OC
InChIKey: ZLGRLNIJQGISLG-KRWDZBQOSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight
Measurement: EC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 403.53, ALogP 1.62, HBA 8, HBD 5, PSA 125.55, QED 0.34
Compound (SMILES): O=C1N(c2ccc(-c3n[nH]c(=O)c4ccccc34)cc2)CCN1c1cccnc1
InChIKey: DRMNJKORTHCIDQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 383.41, ALogP 3.43, HBA 4, HBD 1, PSA 82.19, QED 0.59
Compound (SMILES): O=C1Nc2ccc(Cl)c(F)c2[C@]2(CCN(c3cncc(C(=O)NCc4ccc(Cn5ccccc5=O)nc4)c3)C2)O1
InChIKey: YTPBJIKJBISLLI-GDLZYMKVSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human factor 11a using GPR-AFC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 575, ALogP 4.08, HBA 8, HBD 2, PSA 118.45, QED 0.36
Compound (SMILES): O=C(Nc1cncc(-c2cccc(F)c2F)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: XPJQIGWYDMZIOD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 394.38, ALogP 4.02, HBA 4, HBD 2, PSA 83.98, QED 0.68