lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12)c1ccccc1
InChIKey: HGLIICSZOBJACM-QFIPXVFZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 448.49, ALogP 7.11, HBA 2, HBD 1, PSA 41.99, QED 0.35
Compound (SMILES): C=CC(=O)N(C)CC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H](C)C1
InChIKey: LPNZLPCZLZPJNY-BZSISCHUSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly as a substrate by continuous colorimetric assay
Measurement: Ki = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 387.52, ALogP 1.91, HBA 3, HBD 0, PSA 60.93, QED 0.69
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(Cl)cc2Cl)c2ccc(Cl)cc12
InChIKey: BEKSEGXJCQLEHZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 486.76, ALogP 4.6, HBA 6, HBD 1, PSA 85.6, QED 0.43
Compound (SMILES): O=P(O)(O)CN[C@@H](Cc1ccc2oc3ccccc3c2c1)c1nnn[nH]1
InChIKey: ZGSILECAAPFWFT-ZDUSSCGKSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of Angiotensin-2 receptor (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 373.31, ALogP 2.11, HBA 6, HBD 4, PSA 137.16, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](Oc2c(O)ccc3cc(-c4ccc(OC(F)F)c(OCC5CC5)c4)oc23)CN1
InChIKey: SXBNIHHUQAPOCJ-IRXDYDNUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 489.47, ALogP 4.48, HBA 8, HBD 2, PSA 99.39, QED 0.42
Compound (SMILES): Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)O)Cc1cc(ccc1OCc1ccnc(-c3ccc(OC[C@H]4COCCO4)cc3)n1)OCC(CN1CCN(C)CC1)O2
InChIKey: BOMNURVTAHAEBQ-XBXONUFHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL-1 (unknown origin) assessed as inhibition constant by TR-FRET assay
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 1037.99
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2cccc(F)c2)nc2ccc([N+](=O)[O-])cc12)c1ccccc1
InChIKey: ZASDTOOAJKBYPX-QFIPXVFZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 443.48, ALogP 6.14, HBA 4, HBD 1, PSA 85.13, QED 0.29
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2ccccc12
InChIKey: XBRLVPWPIOGFNZ-FIBGUPNXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase incubated for 40 mins in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 506.61, ALogP 5.09, HBA 7, HBD 2, PSA 117.16, QED 0.36
Compound (SMILES): O=C(O)c1cc(F)c2nc(CN3CC=C(c4cccc(OCc5ccc(CC(F)F)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: HVYXKHBVVMQHOH-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 610.61, ALogP 5.87, HBA 7, HBD 1, PSA 89.71, QED 0.21
Compound (SMILES): C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](O)CCc3ccc(F)cc3)CC[C@@H]12
InChIKey: CWBDDCQDHGWDJI-XFCLJKNHSA-N
Target: Triosephosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P60174
Assay: Inhibition of TPI1 (unknown origin)
Measurement: IC50 = 10560 nM (pChEMBL 4.980000019073486)
Descriptors: MW 412.63, ALogP 7.17, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): CN(C(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1nc(-c2ccc(N3CCOCC3)cc2)cs1
InChIKey: JKTTYYGFKUWQRO-LDADJPATSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 462.53, ALogP 3.63, HBA 8, HBD 2, PSA 109.92, QED 0.34
Compound (SMILES): C[C@H](C(=O)Nc1cccnc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RZPKZMNSGGRDGK-LSBKSBSASA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 485.63, ALogP 5.29, HBA 5, HBD 1, PSA 99.92, QED 0.63
Compound (SMILES): C[C@@H](NC(=O)c1csc(-c2ccc(S(C)(=O)=O)cc2)n1)c1cn(-c2cc(C(F)(F)F)ccn2)nn1
InChIKey: JNJCBWJLPVNKQZ-GFCCVEGCSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 507.4 nM (pChEMBL 6.289999961853027)
Descriptors: MW 522.53, ALogP 3.7, HBA 9, HBD 1, PSA 119.73, QED 0.41
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3cccc(S(N)(=O)=O)c3)n2)cc(OC)c1OC
InChIKey: LSETXJHAZATDKR-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: O60566
Assay: Inhibition of recombinant BUB1B (unknown origin) incubated for 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter analysis
Measurement: IC50 = 10360 nM (pChEMBL 4.989999771118164)
Descriptors: MW 445.5, ALogP 2.95, HBA 9, HBD 3, PSA 137.69, QED 0.48
Compound (SMILES): Cc1cccc(NCc2cc(F)c(N3CC(=O)NS3(=O)=O)c3[nH]ncc23)n1
InChIKey: DSPXAXSTXONWPT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 using DiFMUP as substrate
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.4, ALogP 1.2, HBA 6, HBD 3, PSA 120.08, QED 0.62
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C2CN(CC(F)(F)F)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: QHGPSZDFJSHLLE-QFIPXVFZSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 620.65, ALogP 4.55, HBA 11, HBD 0, PSA 100.96, QED 0.27
Compound (SMILES): CCOC(=O)c1nc2c(s1)c(-c1ccc(O)cc1)c(O)c1oc3cc(O)c(O)cc3c12
InChIKey: WPMBBEQUXDVIII-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate pre-incubated with compound followed by substrate addition measured after 20 mins
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.43, ALogP 4.86, HBA 9, HBD 4, PSA 133.25, QED 0.23
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2ncc(F)c(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)CC1
InChIKey: WPMVWUFQWKASHO-QAQDUYKDSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 441.55, ALogP 3.26, HBA 6, HBD 3, PSA 88.17, QED 0.57
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: LAMATIDTONUKGC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 518.6, ALogP 3.03, HBA 10, HBD 2, PSA 104.34, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: OHCTXSGUKHTOPX-WQICJITCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.97, ALogP 3.77, HBA 3, HBD 2, PSA 75.27, QED 0.41
Compound (SMILES): COc1cccc(C2=NN(c3ccc(-c4ccccc4)nn3)C(c3ccc(F)c(OC)c3)C2)c1
InChIKey: CYAHHXIYCQHQCD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) extracted from insect cells by ELISA method
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 454.51, ALogP 5.66, HBA 6, HBD 0, PSA 59.84, QED 0.38
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](Oc2c(O)ccc3cc(-c4ccc(OC(F)F)c(OCC5CC5)c4)oc23)CN1
InChIKey: GBTIHDJVERDYTE-CVEARBPZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 475.44, ALogP 4.39, HBA 7, HBD 3, PSA 110.39, QED 0.42
Compound (SMILES): CCC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc1O2
InChIKey: HADLTGUGRNESLU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 559.65, ALogP 3.91, HBA 9, HBD 1, PSA 103.79, QED 0.5
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(Cl)cc12
InChIKey: NUKZOOHWBUYIJB-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 351.83, ALogP 2.65, HBA 3, HBD 4, PSA 94.22, QED 0.35
Compound (SMILES): O=C(Nc1ccc[n+]([O-])c1)c1cc(C(F)(F)F)cnc1Oc1ccc(F)cc1Cl
InChIKey: FHIVSCLBJAYWFP-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 427.74, ALogP 4.57, HBA 4, HBD 1, PSA 78.16, QED 0.38
Compound (SMILES): Cc1c(-c2ccc3c(=O)[nH]c4cc(C(C)(C)O)ccc4n23)cccc1-n1c(=O)oc2c(F)cccc2c1=O
InChIKey: KPUVHAKJQQNXJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 511.51, ALogP 4.38, HBA 7, HBD 2, PSA 109.71, QED 0.37
Compound (SMILES): Cn1ncc(CC(=O)N(C2CC3(CC3)C2)C(C(=O)NC23CC(C)(C2)C3)c2cccc(F)c2)c1-c1ccccc1
InChIKey: ADCRPASRTJKBFF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 526.66, ALogP 5.34, HBA 4, HBD 1, PSA 67.23, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](N)Cc2ccccc2)CC#CC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(N)=O)[C@@H](C)CC)NC1=O
InChIKey: PKRHCOOHFRNVDP-IXXRMUBYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRas (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1684.96
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)c(I)c(O)c2I)cc1
InChIKey: MOROYVABMGWQHJ-DAFODLJHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) preincubated for 5 mins followed by substrate addition and measured immediately by fluorescence plate reader analysis
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 480.04, ALogP 4.18, HBA 3, HBD 3, PSA 60.69, QED 0.45
Compound (SMILES): C[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: KLVJRDWBTVIZMP-NFPQMFLLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3AR stably expressed in HeLa cell membrane
Measurement: Ki = 134.8 nM (pChEMBL 6.869999885559082)
Descriptors: MW 511.75, ALogP 3, HBA 7, HBD 3, PSA 96.09, QED 0.37
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1cc(Cl)ccc1F
InChIKey: OJAPNUGGOIOEPD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 423.87, ALogP 3.8, HBA 5, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): CCC[C@@H](C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(CCC)C1
InChIKey: QHECBBWCTXFVJA-QLVMHMETSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in PathHunter cells assessed as beta-arrestin recruitment incubated for 90 to 180 mins by microplate reader analysis
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 365.52, ALogP 4.12, HBA 2, HBD 2, PSA 48.13, QED 0.81
Compound (SMILES): C[C@@H](C(=O)Nc1cccc(OC2CCN(C(=O)CN3CCC(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: USUUVPYKZPMWBL-LDPMVGRVSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) assessed as dissociation constant by Biolayer Interferometry assay
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 955.14, ALogP 6.23, HBA 11, HBD 2, PSA 164.8, QED 0.15
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)C3CC3)cc2)c[nH]1
InChIKey: DKRNRTUFKZVTRI-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 256.31, ALogP 1.69, HBA 3, HBD 3, PSA 83.8, QED 0.78
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCC3)cc2)ncc1Cl
InChIKey: PBNMVEDMNOPHFB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 451.92, ALogP 4.21, HBA 6, HBD 4, PSA 111.28, QED 0.45
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccccc3NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nn2)[C@H]1O
InChIKey: YTBBBLPULRFTLS-IFLJBQAJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Galectin-3 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 521.51, ALogP 0.28, HBA 12, HBD 4, PSA 199.17, QED 0.23
Compound (SMILES): CCOC(=O)c1cc(NC(=O)Cc2ccc(C)cc2)cc(-c2nc3ccccc3o2)c1
InChIKey: YEQWOBFQXFFDPM-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of UDPG-induced cAMP accumulation incubated for 30 mins in presence of forskolin by cAMP-Glo assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 414.46, ALogP 5.16, HBA 5, HBD 1, PSA 81.43, QED 0.44
Compound (SMILES): C=CCS(=O)(=O)N1CCc2ccc(C(=O)NCc3cc4nc(-c5cccc(N6C[C@@H](C)O[C@@H](C)C6)n5)ccc4cn3)cc21
InChIKey: XOMNFLWDOCSFBF-SZPZYZBQSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of N-terminal hexa-histidine-tagged truncated human SMARCA2 (470 to 1590 residues) extracted from Sf9 insect cells using poly(dA-dT) linear dsDNA as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 180 mins by ADP-Glo assay
Measurement: IC50 = 8.14 nM (pChEMBL 8.09000015258789)
Descriptors: MW 598.73, ALogP 4.11, HBA 8, HBD 1, PSA 117.62, QED 0.3
Compound (SMILES): COc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ccc3c2cc1OCCn1ccnc1)OCO5
InChIKey: YOENUWKUHDGEIN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 500.56, ALogP 3.88, HBA 9, HBD 0, PSA 79.98, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: AEJWPEINLHASRK-JQDXOUOASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1729.02
Compound (SMILES): Cc1csc(NC(=O)c2cc(OC3CSC3)c3sccc3n2)n1
InChIKey: PLJOARLSTRUHLI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 363.49, ALogP 3.81, HBA 7, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): C[C@@H](Nc1nc(NC2CCC2)nc(C2=CC(O)CCC2)n1)C(F)(F)F
InChIKey: VLRHSYQAFLABKP-PKEIRNPWSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 357.38, ALogP 3.13, HBA 6, HBD 3, PSA 82.96, QED 0.75
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(C[C@H](O)CN1CCc3ccccc3C1)CC21CC1)C1CCOCC1
InChIKey: CJAVMZHRUSSJST-XMMPIXPASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 489.62, ALogP 2.96, HBA 5, HBD 2, PSA 82.11, QED 0.65
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(Cc5ccc(Cl)c6occc56)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIKey: PSXYUNYYRWOSSQ-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 588.06, ALogP 5.35, HBA 9, HBD 1, PSA 115.74, QED 0.24
Compound (SMILES): COc1ccc2c(OCc3nnc4ncc(-c5cccc([N+](=O)[O-])c5)nn34)ccnc2c1
InChIKey: GFVCASLIVDZCIY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) incubated for 60 mins by ELISA analysis
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 429.4, ALogP 3.23, HBA 10, HBD 0, PSA 130.46, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C=C5C(C)(C)C(=O)C(C#N)=C[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIKey: CUIMWFRDWRNXOS-WGFAUJDGSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 17860 nM (pChEMBL 4.75)
Descriptors: MW 542.72, ALogP 6.68, HBA 5, HBD 1, PSA 96.26, QED 0.43
Compound (SMILES): O=C(CCCc1ccc(-c2ccc(F)cc2)cc1)Nc1ccc(F)cc1
InChIKey: BWAULFSZNUPQHE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 351.4, ALogP 5.59, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): Nc1ccccc1C(=O)/C=C/c1cccc(Cl)c1Cl
InChIKey: AEQVJPPDDFGNIU-CMDGGOBGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 292.17, ALogP 4.47, HBA 2, HBD 1, PSA 43.09, QED 0.51
Compound (SMILES): CC(C)NCC(C(=O)N1CCN(c2ncnc3[nH]nc(Cl)c23)CC1)c1ccc(Br)cc1
InChIKey: BZYZXUKZHLSBBL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotin-tagged STK as substrate incubated for 40 mins in presence of ATP by fluorescence based microplate reader analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 506.84, ALogP 3.2, HBA 6, HBD 2, PSA 90.04, QED 0.53
Compound (SMILES): N#C/C=C/c1ccc2[nH]cc(NC(=O)Nc3ccc4c(c3)OC(F)(F)O4)c2c1
InChIKey: UTPIJSLMIFRNNW-OWOJBTEDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.33, ALogP 4.67, HBA 4, HBD 3, PSA 99.17, QED 0.57
Compound (SMILES): CN1CCN(CCN2C(=N)N([C@@H](CCCNC(=N)N)CN3C(=N)NC[C@@H]3Cc3ccc(O)cc3)C[C@@H]2Cc2ccc(O)cc2)CC1
InChIKey: LDPBFJQWPCDJSC-KCHLEUMXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat cortical membrane MOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 633.85, ALogP 0.89, HBA 7, HBD 8, PSA 178.29, QED 0.08
Compound (SMILES): O=C(Nc1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIKey: XIKSEDLKDYKPTO-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine Arg-1 using L-ARG as substrate incubated for 60 mins by OPA colorimetric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.23, ALogP 1.76, HBA 5, HBD 5, PSA 110.02, QED 0.42
Compound (SMILES): Cc1cc(-c2ccnc(-c3nc(Nc4ccc(N5CCC(C)(N)CC5)cc4)ncc3-c3cnco3)c2)n[nH]1
InChIKey: IUIBRKXQHGUPQX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee-1 (unknown origin) using Poly-Lys Tyr as substrate incubated for 60 mins in presence of ATP by ADP-Glo Kinase assay
Measurement: IC50 = 894.8 nM (pChEMBL 6.050000190734863)
Descriptors: MW 507.6, ALogP 4.95, HBA 9, HBD 3, PSA 134.67, QED 0.29
Compound (SMILES): CCOP(=O)(Cc1ccc2[nH]cc(NC(=O)Nc3ccc4c(c3)OC(F)(F)O4)c2c1)OCC
InChIKey: GXTDBVFZGUGBDE-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.39, ALogP 5.9, HBA 6, HBD 3, PSA 110.91, QED 0.35
Compound (SMILES): CN(C)CCOc1ccc(Nc2nc(Nc3cccc(C(N)=O)c3)ncc2Br)c(C(N)=O)c1
InChIKey: BLGRIGZZPUIBRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal GST-tagged human recombinant full length JNK1 expressed in baculovirus-infected Sf9 cells using p38 substrate and ATP as substrate incubated for 5 hrs by ADP-Glo Kinase assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 514.38, ALogP 2.86, HBA 8, HBD 4, PSA 148.49, QED 0.32
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: ODWLURXLQYFVRE-JKIUYZKVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 565.59, ALogP 6.46, HBA 5, HBD 4, PSA 125.99, QED 0.21
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H]2CC[C@H](C2)NC(=O)[C@](C)([C@@H](C)c2c[nH]c3c(OC)cccc23)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)[C@](C)(CO)NC(=O)[C@H](Cc2c[nH]c3c(Cl)cccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CNCCN2C(=O)[C@H](Cc2ccncc2)NC1=O
InChIKey: RANFDZQNIHLBEW-RVXBPJEXSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Displacement of biotinylated peptide from C-terminal 6His-tagged human soluble TNFR1 (1 to 211 residues) extracted from Sf21 baculovirus expression system incubated for 90 mins by LanthaScreen Eu based TR-FRET binding assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 2068.71
Compound (SMILES): N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CCC2)C1c1cc(Br)ccc1F
InChIKey: HOVWJAKJLVFCEV-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Inhibition of human SHIP-1 (397 to 715 residues) catalytic domain expressed in Rosetta DE3 BL21 cells using 1-(1,2-dioctanoylphosphatidyl) inositol-3,4,5-trisphosphate as substrate by malachite green based spectramax microplate reader analysis
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 463.31, ALogP 4.65, HBA 5, HBD 1, PSA 82.48, QED 0.67
Compound (SMILES): O=C(c1cnc(N2CCC(O)CC2)s1)N1CCC2(CCOCC2)C1
InChIKey: KMJWYWDDBXXYBQ-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 126.1 nM (pChEMBL 6.900000095367432)
Descriptors: MW 351.47, ALogP 1.75, HBA 6, HBD 1, PSA 65.9, QED 0.88
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)c1cccc(-c2ccc(NC(=O)C(C)(C)C)nc2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: LDGVMLFIDBYBTK-DEOSSOPVSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 8.61 nM (pChEMBL 8.0600004196167)
Descriptors: MW 619.08, ALogP 6.96, HBA 5, HBD 3, PSA 109.42, QED 0.25
Compound (SMILES): CCc1cc2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2nc1C
InChIKey: HHGUNGVEJLDYGP-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 337.36, ALogP 3.06, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): CN1CCC(c2cnc3[nH]cc(C4CCN(C(=O)c5ccc(S(F)(F)(F)(F)F)cc5N)CC4)c3n2)CC1
InChIKey: DHTUKUHESSOQGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human SN12C cells assessed as reduction in luminescence signal by bright glo reagent based luminescent cell assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 544.59, ALogP 6.03, HBA 5, HBD 2, PSA 91.14, QED 0.31
Compound (SMILES): CCCCC(=O)N1CCc2ccc(-c3ccccc3C(=O)O)cc2C1
InChIKey: WBTFYRCSHWYKPC-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 337.42, ALogP 4.13, HBA 2, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): CC(C)(CN1CCCCCc2ccccc2-c2nc(ccc2C(F)(F)F)NS(=O)(=O)c2cccc1n2)C(=O)O
InChIKey: SPYGLUOZJWISOC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 562.61, ALogP 5.61, HBA 6, HBD 2, PSA 112.49, QED 0.43
Compound (SMILES): Cc1n2cc[n+]1Cc1ccc(cc1)Oc1ccc(cc1)C[n+]1ccn(c1C)CCCn1cc[n+](c1C)Cc1ccc(cc1)Oc1ccc(cc1)C[n+]1ccn(c1C)CCC2.[Cl-].[Cl-].[Cl-].[Cl-]
InChIKey: JKOKSJUPGWSKLB-UHFFFAOYSA-J
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 801.05, ALogP 7.55, HBA 6, HBD 0, PSA 53.7, QED 0.15
Compound (SMILES): CCCCCCCCCc1cc(OCC2COCCO2)cc(=O)[nH]1
InChIKey: RXWJEEHESUVSAJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 337.46, ALogP 3.46, HBA 4, HBD 1, PSA 60.55, QED 0.63
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)nc3)cc2)c[nH]1
InChIKey: LJPABOXUEXAXDK-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 496.98, ALogP 3.37, HBA 6, HBD 4, PSA 142.86, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(-c3nnn(C)c3NC(=O)O[C@H](C)c3cc(F)cnc3F)nc2)cn1
InChIKey: HUMCEKZYAPYNJV-CYBMUJFWSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 494.46, ALogP 3.82, HBA 9, HBD 2, PSA 136.81, QED 0.39
Compound (SMILES): CC(C)(O)C#Cc1ccc2ccn(-c3ccnc(N)n3)c2c1
InChIKey: MTWVSYVAMUIHGO-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 292.34, ALogP 2.13, HBA 5, HBD 2, PSA 76.96, QED 0.67
Compound (SMILES): CCCn1cc(-n2cc(C(=O)Nc3cccc(C(N)=S)c3)c3c4ccccc4n(C)c(=O)c32)cn1
InChIKey: GJBYZLZEKRTEPK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 206.3 nM (pChEMBL 6.690000057220459)
Descriptors: MW 484.59, ALogP 3.98, HBA 7, HBD 2, PSA 99.87, QED 0.36
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCCN3C(=O)C1CCOCC1
InChIKey: HKKJCTGAUZIXAA-CQSZACIVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of 6His peptide-tagged recombinant human SOS1 (564 to 1049 residues)/N-terminal GST-tagged human recombinant KRAS G12C mutant protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 500.52, ALogP 5.34, HBA 6, HBD 1, PSA 76.58, QED 0.51
Compound (SMILES): N[C@H](CNC(=O)c1cc(Cc2ccccc2)cs1)C(=O)O
InChIKey: ABBKZLMGNCKXEN-GFCCVEGCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 304.37, ALogP 1.48, HBA 4, HBD 3, PSA 92.42, QED 0.75
Compound (SMILES): COc1cc(C(=O)N2CCC(N3CCCCC3)CC2)ccc1OCc1c(C)noc1C
InChIKey: TXJVNQKQCZLEGF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 induced NF-kappaB activation preincubated with compound for 1 hrs followed by TL8-506 addition and measured after 24 hrs by Quanti-blue reagent based SEAP reporter assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 427.55, ALogP 3.97, HBA 6, HBD 0, PSA 68.04, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1NC1=C(Cl)C(=O)N(c2ccc(Br)c(Br)c2)C1=O
InChIKey: FUWQKWDOYLOHHB-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 17410 nM (pChEMBL 4.760000228881836)
Descriptors: MW 500.53, ALogP 4.35, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): O=c1c(NCCc2ccccn2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: WBYHMSKHYQGYIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 327.77, ALogP 2.73, HBA 5, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): COc1ccc2c(CNC(=O)c3ccnc(C#N)n3)c[nH]c2c1
InChIKey: FGJUOUDVPBUTBD-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 307.31, ALogP 1.77, HBA 5, HBD 2, PSA 103.69, QED 0.76
Compound (SMILES): Cn1nc(C2CCC(=O)NC2=O)c2cccc(NCC3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIKey: NUOAKAZPWLJUFV-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.56, ALogP 3.15, HBA 7, HBD 2, PSA 105.56, QED 0.69
Compound (SMILES): CNC(=O)c1ccc(-c2cccc(Cn3cc(OC)c(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)c2)cc1
InChIKey: CYOYEGCLBVLHKW-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 526.98, ALogP 4.23, HBA 8, HBD 1, PSA 103.93, QED 0.34
Compound (SMILES): CCN1CN(Cc2ccc(I)cc2)C(=O)S1
InChIKey: HRHHHGGZOQRUEY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 348.21, ALogP 3.15, HBA 3, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CN(CCO)C(=O)CN[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: FHVBHOMJVSMFSH-NRFANRHFSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 860.44, ALogP 1.95, HBA 10, HBD 5, PSA 184.12, QED 0.13
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3C=Cc3ccncc32)cc1F
InChIKey: PHUYQMKFLKAVAP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 406.44, ALogP 4.44, HBA 4, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c-2nn(Cc2ccccc2)c1C(=O)NCCCCCCC(=O)NO
InChIKey: JICRZZDQGWWCNT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 541.65, ALogP 5.15, HBA 7, HBD 3, PSA 122.28, QED 0.14
Compound (SMILES): O=C(O)Cn1c2cc(C#Cc3ccccc3)ccc2c2nc3ccccc3nc21
InChIKey: CIJIMVAWZYKJIO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1-PTP domain (unknown origin)
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 377.4, ALogP 4.22, HBA 4, HBD 1, PSA 68.01, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3ccccc3)cs2)cc(NS(C)(=O)=O)c1
InChIKey: HQXQOBUBAIMTKN-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 386.5, ALogP 4.35, HBA 4, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(O)c(F)c1)c1ccc(O)cc1O
InChIKey: VONJGYHXPQHXPQ-ORCRQEGFSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Binding affinity to DAPK1 (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 274.25, ALogP 2.84, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5C(=O)CC4CCOCC4)nc3)n2)cn1
InChIKey: OQGQACWBEXXOIW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 509.61, ALogP 3.7, HBA 8, HBD 0, PSA 89.27, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: ICYRRGMIJUWMET-FPOVZHCZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 3.24, HBA 3, HBD 3, PSA 91.06, QED 0.48
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNC1CCC(C(=O)Nc2ccccc2N)CC1
InChIKey: TZGYELXYGFHZOH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 550.7, ALogP 6.51, HBA 6, HBD 3, PSA 98.5, QED 0.19
Compound (SMILES): Clc1cccc(Sc2nnc(Cc3c[nH]c4ccccc34)n2CCc2c[nH]cn2)c1
InChIKey: TUAWBSOVVWXXMB-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 2634 nM (pChEMBL 5.579999923706055)
Descriptors: MW 434.96, ALogP 5.12, HBA 5, HBD 2, PSA 75.18, QED 0.37
Compound (SMILES): COc1cccc2c(N3CCC(O)(CCNS(N)(=O)=O)CC3)ncnc12
InChIKey: OLQGMQCOPIRVSK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 381.46, ALogP 0.15, HBA 7, HBD 3, PSA 130.67, QED 0.65
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3ccccc3)n([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: NYTAEGSTZWATJJ-VNEALKQTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1AR extracted from CHO cell membrane assessed as inhibition constant incubated for 60 mins by beta scintillation counter analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.49, ALogP 2.53, HBA 7, HBD 3, PSA 110.08, QED 0.46
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5ccc6sccc6c5)ncc34)cc2)CC1
InChIKey: LWAKKPBTFDMTBN-MCZWQBSQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 552.75, ALogP 6.28, HBA 8, HBD 2, PSA 69.45, QED 0.26
Compound (SMILES): CNC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CIINNDHRPNPAPO-PDFPIHHASA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 16350 nM (pChEMBL 4.789999961853027)
Descriptors: MW 422.57, ALogP 4, HBA 4, HBD 1, PSA 87.03, QED 0.73
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: IELWYXKPCIYZGS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length recombinant human HDAC6 (1 to 1215 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.63, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.26
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCCCCc2cccc4c2CN(C2CCC(=O)NC2=O)C4=O)(c2ccccc2)O3)c1F
InChIKey: IXJRYYQHRLSVHQ-VRMQKTLFSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 783.3, ALogP 5.86, HBA 8, HBD 3, PSA 149.29, QED 0.09
Compound (SMILES): O=C(NO)c1cccc2[nH]c(C#Cc3cccc(Cl)c3)cc12
InChIKey: QQWGDKFZCVODQE-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 (1 to 347 end residues) expressed in Sf9 cells using AcetylETDKmyr-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 310.74, ALogP 3.34, HBA 2, HBD 3, PSA 65.12, QED 0.37
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc(N2CCOC[C@H]2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2occc2n1
InChIKey: SEIVVMKOWISPJI-QFIPXVFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 605.62, ALogP 6.61, HBA 10, HBD 0, PSA 104.22, QED 0.2