lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(/C=N/n2c(S)nnc2-c2c[nH]c3ccccc23)cc1
InChIKey: WIDICXJAMDIRRX-DJKKODMXSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 335.39, ALogP 3.3, HBA 6, HBD 3, PSA 79.09, QED 0.4
Compound (SMILES): Cc1ccc(-c2csc(-c3cccnc3)n2)c(C)c1
InChIKey: RESNCEAATMWALJ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibiton of human CYP17A1 17-alpha hydroxylase activity in human H295R cells using progesterone as substrate by HPLC based UV detector analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 266.37, ALogP 4.49, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccc(N(CCCl)CCCl)cc2)CC1
InChIKey: MIBFDSJFTUMEMD-IZZDOVSWSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT preincubated for 5 mins followed by NAM addition measured for 15 mins by fluorescence based assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 531.53, ALogP 5.22, HBA 4, HBD 1, PSA 65.54, QED 0.22
Compound (SMILES): CC/C=C\CCCCOP(=O)([O-])OC1=Cc2ccccc2Sc2c(OC)cccc21.[Na+]
InChIKey: JNLQEUMVWVWWJX-MKWAYWHRSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 446.51, ALogP 6.93, HBA 5, HBD 1, PSA 64.99, QED 0.24
Compound (SMILES): COc1nnc(NC(=O)c2cn(-c3cc(Cl)ncc3OC)nn2)s1
InChIKey: HDQNLCCHSNZGEY-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.78, ALogP 1.44, HBA 10, HBD 1, PSA 116.94, QED 0.67
Compound (SMILES): COC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1ccccc1C(F)(F)F
InChIKey: OPJVWMPTLIDKKR-OALUTQOASA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 517.46, ALogP 4.05, HBA 7, HBD 4, PSA 127.53, QED 0.3
Compound (SMILES): COc1ccc(NC2=NN([C@H]3CC[C@H](CO)CC3)c3ncnc4[nH]cc2c34)cc1
InChIKey: YSAVYEUOHUUEIK-CTYIDZIISA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 392.46, ALogP 3.11, HBA 7, HBD 3, PSA 98.66, QED 0.63
Compound (SMILES): CCOCCNC(=O)CCn1cc(-c2ccc(NC(=O)C(NCC(C)c3ccc(C#N)cc3)c3ccccc3)nc2)cn1
InChIKey: NDDVZNYJQMPVQV-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by radiometric assay
Measurement: IC50 = 1874 nM (pChEMBL 5.730000019073486)
Descriptors: MW 579.71, ALogP 4.43, HBA 8, HBD 3, PSA 133.96, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC2CCC2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
InChIKey: ALZYGOCWUAGMMY-BRNADKDGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to 6x-His-TEV-tagged human MDM2 (17 to 111 residues) assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1616.92
Compound (SMILES): Cc1ccccc1-c1nc2cc(O)c(O)c(O)c2c(=O)[nH]1
InChIKey: VOWPNLKCPCWPMW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 284.27, ALogP 2.02, HBA 5, HBD 4, PSA 106.44, QED 0.51
Compound (SMILES): CC(C)(Oc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1)C(=O)O
InChIKey: VMTYJQKZZUYIGU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 538.43, ALogP 8.01, HBA 5, HBD 1, PSA 81.79, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2cccs2)cc1
InChIKey: ISNHERVBKCSTTG-KRWDZBQOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.59, ALogP 2.32, HBA 5, HBD 3, PSA 104.37, QED 0.59
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)Cc2ccccc2)CCC3)CC1
InChIKey: NJZKUBRAMHOLNY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in HEK293 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 405.59, ALogP 4.3, HBA 3, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): NCCCCNC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: CWNKYAFNINPPRM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 440.59, ALogP 2.67, HBA 5, HBD 3, PSA 96.69, QED 0.54
Compound (SMILES): COCCC(C(=O)NC1CCc2[nH]ncc2C1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIKey: YBNIAIBPFJRPRP-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495.97, ALogP 3.02, HBA 7, HBD 2, PSA 122.03, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)c3ccccc3n2)cc1
InChIKey: NJWGIHMPLNMXJF-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using ZFR-AMC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 30 mins by fluorimetric analysis
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 544.63, ALogP 4.02, HBA 6, HBD 1, PSA 108.91, QED 0.39
Compound (SMILES): COc1ccc(N)c(NC(=O)c2ccc([C@H](C)n3nc(-c4ccc(CN(C)C)cc4)ccc3=O)cc2)c1
InChIKey: WIANRWPSSUMUQR-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 497.6, ALogP 4.42, HBA 7, HBD 2, PSA 102.48, QED 0.35
Compound (SMILES): c1cc2c(NC3CCCCC3)c(-c3cn[nH]c3)cnc2[nH]1
InChIKey: PJCKNPPKQKUJQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 281.36, ALogP 3.7, HBA 3, HBD 3, PSA 69.39, QED 0.69
Compound (SMILES): COc1cccc(CNCCc2ccc(O)cc2)c1OCc1ccccc1
InChIKey: CCXQHLTVKKGQQD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 4.31, HBA 4, HBD 2, PSA 50.72, QED 0.56
Compound (SMILES): COc1cccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc(S(N)(=O)=O)cc4)CC3)CC2)c1
InChIKey: CGYVNNMDBLVCOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 486.59, ALogP 1.54, HBA 6, HBD 1, PSA 113.25, QED 0.69
Compound (SMILES): Fc1ccc(Oc2ccc(NCc3ccc(OCCCn4ccnc4)cc3)cc2)cc1
InChIKey: VLKRQMZYADMDKZ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 417.48, ALogP 5.9, HBA 5, HBD 1, PSA 48.31, QED 0.33
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccc(N3CCCCC3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: IYGQBVNFUKBANX-AZTDZYQASA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of the CD73 Enzyme In Vitro: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.05 nM and 50 μM, respectively. Reactions were allowed to proceed for 1 hour at 37° C. before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer.
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 615, ALogP 0.37, HBA 12, HBD 5, PSA 223.45, QED 0.12
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nccc2c1N(C)C([2H])([2H])c1cn(C)nc1-2
InChIKey: VTYPBYVBXKSULS-JIZANVDTSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue IL-23 cells pretreated for 60 mins followed by IL-23 stimulation for 22 to 24 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 431.5, ALogP 3.51, HBA 8, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): Cc1cnc2nc1-c1cccc(c1)COC/C=C/COCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: ZLRQBYKTDVAMPK-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.62, ALogP 5.27, HBA 7, HBD 1, PSA 68.74, QED 0.5
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(Nc3ccc(C(=O)NO)cc3)c12
InChIKey: WSSAIVFLHIROCW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 444.45, ALogP 4.25, HBA 8, HBD 4, PSA 138.19, QED 0.23
Compound (SMILES): COc1cc2nc(C3CCCS(=O)(=O)C3)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: WLWHAAFXSNGUKR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged recombinant human IRAK4 expressed in baculovirus infected Hi-5 cells using biotinylated-Ahx-KKARFSRFAGSSPSQASFAEPG peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 482.48, ALogP 3.54, HBA 7, HBD 1, PSA 103.18, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS(=O)(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H]1O
InChIKey: BWKDZASABSHFCP-SCFUHWHPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged recombinant SARS-CoV-2 nsp14 RNA cap N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins by filter binding assay based liquid scintillation counter analysis
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 543.54, ALogP -1.67, HBA 14, HBD 4, PSA 242.76, QED 0.17
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)csc1OCc1ccc(CN)cc1
InChIKey: RMINZFWSLOOUSR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as induction of PD-L1 dimerization incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 4.97 nM (pChEMBL 8.300000190734863)
Descriptors: MW 338.41, ALogP 4.46, HBA 4, HBD 1, PSA 59.04, QED 0.75
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: ZXLFBUGRVRRJRS-IVKRHRARSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1859.1
Compound (SMILES): Cc1ccccc1NC1=C([N+](=O)[O-])C2(NN1)C(=O)Nc1ccccc12
InChIKey: RZNDADGSRBLEPZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) by Ellman's method
Measurement: IC50 = 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.34, ALogP 1.81, HBA 6, HBD 4, PSA 108.33, QED 0.5
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)N(C)C)c2c(-c3cccnc3)c[nH]c2n1
InChIKey: FPYUGUGXZLHUOQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 781.5 nM (pChEMBL 6.110000133514404)
Descriptors: MW 600.7, ALogP 4.6, HBA 10, HBD 3, PSA 137.6, QED 0.22
Compound (SMILES): CC(C)c1nn(Cc2nnc(-c3ccc(C(F)(F)F)nc3Cl)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: LBCNPILPPQLOKG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 529.33, ALogP 5.65, HBA 9, HBD 0, PSA 91.11, QED 0.28
Compound (SMILES): N#Cc1cccc(N2CCN(c3ccc4c(N)nncc4c3)CC2)c1
InChIKey: JTSLWLMLFMDIJB-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of human recombinant N-terminal IgG tagged and C-terminal His tagged C1S (358 to 688 aa residues) expressed in HEK293 cells using Z-Lys-SBzl peptide as substrate pretreated with compound followed by substrate addition incubated for 60 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.39, ALogP 2.41, HBA 6, HBD 1, PSA 82.07, QED 0.78
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCC(C(=O)O)CC1
InChIKey: SKJYMUMFRJHDFV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 493.99, ALogP 5.75, HBA 5, HBD 1, PSA 68.23, QED 0.47
Compound (SMILES): COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@@H]1C(=O)Nc1cccc(-c2ccc3c(c2)OCO3)c1
InChIKey: DCYOVQDQHHBJOG-VTMRUAGOSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of fluorescent probe DAUDA from FABP3 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 46670 nM (pChEMBL 4.329999923706055)
Descriptors: MW 551.6, ALogP 5.94, HBA 6, HBD 2, PSA 103.32, QED 0.28
Compound (SMILES): CCC(C)Cc1ccc(-c2c(Cl)cc(NC(=O)Cc3ccc(S(=O)(=O)CC)cc3)cc2Cl)cc1C#N
InChIKey: GWSQVBLZIJWSTD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at biotinylated APC-labeled RORgammat LBD (unknown origin) assessed as increase in recruitment of europium-labeled SRC1 coactivator peptide incubated for 1 hr by dual FRET assay
Measurement: EC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 543.52, ALogP 7.1, HBA 4, HBD 1, PSA 87.03, QED 0.31
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCC2CCCCC2)=C1C
InChIKey: BEVAJAFZPYBOJJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 419.95, ALogP 4.7, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): Cc1ccccc1CN1CCC(CNC(=O)c2cccc(COCCC3CCN(c4nnc(NC(=O)Cc5ccccc5)s4)CC3)c2)CC1
InChIKey: TUSTXZMNFDXEMV-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 680.92, ALogP 6.49, HBA 8, HBD 2, PSA 99.69, QED 0.15
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccc(Br)cc1)CSC2)c1ccc2ccccc2c1
InChIKey: UFENRCQVPDNGKS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 450.36, ALogP 5.79, HBA 4, HBD 1, PSA 46.92, QED 0.43
Compound (SMILES): Cc1cc(CN2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)C2(C)C)cc(C)c1OC(C)(C)C(=O)O
InChIKey: JGFHYDRBVXKYDN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 492.49, ALogP 5.31, HBA 4, HBD 1, PSA 87.15, QED 0.55
Compound (SMILES): C[C@@H](COc1sc(S(C)(=O)=O)c2c1CC(F)(F)[C@H]2O)C(F)(F)F
InChIKey: OBDBAEQKQSFFSR-XNCJUZBTSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) assessed as as dissociation constant by ITC analysis
Measurement: Kd = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 380.36, ALogP 2.95, HBA 5, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): COc1cc(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(SC)cc2)ccc1O
InChIKey: XEEGGMCQOWMOCW-XTEPFMGCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 116.1 nM (pChEMBL 6.929999828338623)
Descriptors: MW 586.78, ALogP 4.1, HBA 7, HBD 3, PSA 116.17, QED 0.24
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(Nc3cc(-c4ccc5nc6c(c(N7CC[C@H](N)C7)c5c4)CCCCC6)ccn3)cc2)CC1.Cl
InChIKey: DOHVXXFLXSSSSY-SNYZSRNZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 24246 nM (pChEMBL 4.619999885559082)
Descriptors: MW 611.82, ALogP 4.78, HBA 8, HBD 2, PSA 107.69, QED 0.3
Compound (SMILES): CCc1cncc(-c2cnc(N[C@H](C)c3ccc(F)cc3)cn2)c1
InChIKey: BSSQCGKPDFQZRY-CYBMUJFWSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 322.39, ALogP 4.41, HBA 4, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(C(=O)O)cc4)cc23)c1
InChIKey: WDTMMWXYUKMGGU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to autoinhibited CSF1R (538 to 939) (unknown origin) expressed in Escherichia coli BL21 strain assessed as dissociation constant incubated for 1 hr under shaking condition by qPCR method
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 372.43, ALogP 4.27, HBA 4, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): CCCCCCCCCC(CCCCCCCCC)C(=O)OCC1(CO)CC(=C(C)C)C(=O)O1
InChIKey: OKWHUSCOIXWHHH-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity to PKCdelta C1B domain (231 to 281 residues) (unknown origin) by 6-methoxynaphthalene DAG lactone probe based fluorescence quenching assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 480.73, ALogP 7.44, HBA 5, HBD 1, PSA 72.83, QED 0.11
Compound (SMILES): CCN(CC)CCCNc1ccc([N+](=O)[O-])c2sc3ccc(OC)cc3c(=O)c12
InChIKey: BWEYQONVTCKUID-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau (unknown origin) aggregation expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 415.52, ALogP 4.48, HBA 7, HBD 1, PSA 84.71, QED 0.24
Compound (SMILES): CCCCCCC[C@H]1Cc2cc3c(c(O)c2CO1)C(=O)C(=O)C(OC)=C3
InChIKey: HNPRLKMQWXHCDF-HNNXBMFYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase expressed in HEK293T co-transfected with CS-II Luci vector incubated for 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 358.43, ALogP 3.95, HBA 5, HBD 1, PSA 72.83, QED 0.59
Compound (SMILES): COCC[C@@H](C(=O)Nc1ccc2nccnc2c1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIKey: OHWXQCZWRQKQLA-QHCPKHFHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 503.95, ALogP 4.21, HBA 8, HBD 1, PSA 119.13, QED 0.38
Compound (SMILES): O=C(Nc1cccc2ncn([C@@H]3C[C@H]3c3ccccc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: RGHFQDGUHUZBGU-SCLBCKFNSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 467.31, ALogP 4.78, HBA 6, HBD 2, PSA 97.11, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)OCCC2O
InChIKey: OUINKWKBLWPYQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Binding affinity to biotinylated N-terminal 6His-tagged/TEV cleavage site-fused human NIK by SPR analysis
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 164.2, ALogP 1.81, HBA 2, HBD 1, PSA 29.46, QED 0.63
Compound (SMILES): CC(=O)NCCNCc1ccc(Nc2nnc(-c3cccc(-c4cccc(-c5nnc(Nc6cccc(CNCCNC(C)=O)c6)o5)c4C)c3C)o2)cc1
InChIKey: XLWDFXZIDDTJKV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 893.4 nM (pChEMBL 6.050000190734863)
Descriptors: MW 728.86, ALogP 6.01, HBA 12, HBD 6, PSA 184.16, QED 0.06
Compound (SMILES): CC(C)Cn1cc(CCNS(=O)(=O)N(C)C)c2ccc(-c3cccc(C(F)(F)F)c3)cc21
InChIKey: WFFYANLCSIBVSP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 467.56, ALogP 4.92, HBA 3, HBD 1, PSA 54.34, QED 0.51
Compound (SMILES): OCc1ccc(-c2nc3c(NCc4ccccc4)ncnc3[nH]2)cc1
InChIKey: NOFFPDGVLVHQSS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 331.38, ALogP 3.12, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): [N-]=[N+]=NCc1cc(CNCCOCCOc2ccc(-c3cc(=O)c4ccccc4o3)cc2)cc(N=[N+]=[N-])c1
InChIKey: BBZFUZSXKKUQNU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at P-gp in human LCC6MDR cells overexpressing P-gp assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 511.54, ALogP 6.4, HBA 7, HBD 1, PSA 158.22, QED 0.1
Compound (SMILES): Cc1nc2c(OCc3ccccc3)ncnc2n1C(C)C
InChIKey: PXYJOACPZLJMIJ-UHFFFAOYSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of DAPK1 (unknown origin) in presence of 33P-ATP radiolabeled kinase assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 282.35, ALogP 3.29, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): CS(=O)(=O)c1sc(Oc2cc(Cl)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: PHQHXQAFRAVKSP-LBPRGKRZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells transfected with HRE-luc2P assessed as decrease in luminescence incubated for 48 hrs by luciferase reporter assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 405.83, ALogP 3.69, HBA 6, HBD 1, PSA 87.39, QED 0.84
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCN1CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2
InChIKey: DQGNINFYAAEZKL-FSRLHOSWSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in live HEK293 cells incubated for 30 mins by NanoBRET target engagement assay
Measurement: IC50 = 388.1 nM (pChEMBL 6.409999847412109)
Descriptors: MW 753.33, ALogP 4.95, HBA 10, HBD 2, PSA 141.89, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: KETONYSSYMKCKD-CRFLNCJASA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 3422.93
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(Br)cc1)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: RSNKHJAXSGCUCQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 696.51, ALogP 8.25, HBA 9, HBD 1, PSA 100.91, QED 0.12
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccc(Br)cc23)=C1c1ccc2c(c1)OCO2
InChIKey: VMSSVDPDTGWQMT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 519.36, ALogP 3.99, HBA 7, HBD 1, PSA 87.38, QED 0.39
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(CCc4ccccc4F)C3)C[C@H]2N1
InChIKey: KBIRPBWQEFNRIR-SJORKVTESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 361.42, ALogP 1.4, HBA 3, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): CSCC[C@@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: TYKHHWAQKYVBAY-MFLWRNBYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1511.93
Compound (SMILES): CC(C)C(=O)N1CCc2c(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)nc2C1(C)C
InChIKey: RZOXPFJBBNFNDU-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.58, ALogP 4.13, HBA 5, HBD 1, PSA 74.35, QED 0.65
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2cc(-c3ncccc3-c3ccc(Cl)c(F)c3)ccc21
InChIKey: PCURBAYEECZPJY-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of GST-tagged full length human KMO
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 381.79, ALogP 3.75, HBA 4, HBD 1, PSA 67.75, QED 0.57
Compound (SMILES): O=C(Nc1ccc([C@@H]2C[C@H]2NCC2CC2)cc1)c1ccccc1
InChIKey: ICHYBLJUAOURPM-RBUKOAKNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 306.41, ALogP 3.79, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(CN2Cc3cc(C(=O)N(C)C)ccc3C2=O)C2(CCCC2)C1
InChIKey: XRQYWLRADDJXKB-JPZYQRIQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 523.72, ALogP 4.47, HBA 4, HBD 1, PSA 81.16, QED 0.6
Compound (SMILES): O=C1N/C(=N\c2ccccc2F)S/C1=C1\C(=O)Nc2ccc(F)cc21
InChIKey: RMOYNGSHDNLYOR-YPKPFQOOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 357.34, ALogP 3.18, HBA 4, HBD 2, PSA 70.56, QED 0.77
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c(OCC3CC3)c2)cc1OC
InChIKey: UKCVEJZPSJLERM-DMOKUUNGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 receptor incubated for 2 hrs by radioligand binding assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 790.74, ALogP 7.04, HBA 10, HBD 1, PSA 122.5, QED 0.07
Compound (SMILES): C[C@H]1C[C@@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CCN1C
InChIKey: WZNBROSXRNFARP-DCJVNFDWSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.53, ALogP -0.37, HBA 11, HBD 4, PSA 156.58, QED 0.4
Compound (SMILES): CCCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: JSLMCFHKNPPUPG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.93, ALogP 5.47, HBA 3, HBD 0, PSA 46.61, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: BOZHOEIQFVNBHK-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 542.07, ALogP 4.18, HBA 7, HBD 6, PSA 140.3, QED 0.15
Compound (SMILES): Cc1ccc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)o1
InChIKey: YVSLJAICTSVCDB-NSIKDUERSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 2.81, HBA 6, HBD 2, PSA 79.52, QED 0.72
Compound (SMILES): Cc1ccc(-c2ncc3c(ccn3C[C@@H]3CCNC3)c2-c2ccc(C#N)cc2)cc1
InChIKey: XOVXJEMBJYKPFQ-HXUWFJFHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 392.51, ALogP 5.16, HBA 4, HBD 1, PSA 53.64, QED 0.52
Compound (SMILES): O=C(CN1CCCCC1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2
InChIKey: WZQDAOLBVZDEBK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammaT LBD (unknown origin) expressed in insect cells assessed as inhibition of biotinyl-NH-Ahx NSHQKVTLLQLLLGHKNEEN-CONH coactivator peptide recruitment at pH 7.4 at 293K by TR-FRET assay
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 411.57, ALogP 3.98, HBA 4, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cnc(C#N)nc2)s1
InChIKey: OODIYWKSLKCZPR-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.37, ALogP 1.83, HBA 9, HBD 1, PSA 126.57, QED 0.75
Compound (SMILES): N=C(NC(=O)OCc1ccccc1)NC(=O)c1ccc(C(=O)NCc2ccc(NC(=O)OCc3ccccc3)cc2)o1
InChIKey: SIJSJDPZQOKXSS-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant His-tagged falcipain-2 expressed in Escherichia coli assessed as inhibition constant using Cbz-Phe-Arg-AMC as substrate by fluorescence spectrophotometer assay
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 569.57, ALogP 4.55, HBA 8, HBD 5, PSA 171.85, QED 0.15
Compound (SMILES): CN(C)CCn1ncc2cc(Nc3ncc(Cl)c(-c4cn(C)c5ccccc45)n3)ccc21
InChIKey: KLBYXMGCSYXBAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 445.96, ALogP 4.94, HBA 7, HBD 1, PSA 63.8, QED 0.4
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(F)cc(F)c2)c2c1[C@H](O)C(F)(F)CC2
InChIKey: SSIWQCYLGHKCQZ-ZDUSSCGKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells transfected with HRE-luc2P assessed as decrease in luminescence incubated for 48 hrs by luciferase reporter assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.38, ALogP 3.71, HBA 4, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): O=C(NCCCCN1CCN(c2ncccn2)CC1)c1n[nH]c2ccccc12
InChIKey: JSLOZIRNJAUGHY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human D2s receptor expressed in CHO-K1 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 379.47, ALogP 1.69, HBA 6, HBD 2, PSA 90.04, QED 0.61
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3c2)cnn1C
InChIKey: RUHSXHIFRRSHTK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 412.54, ALogP 4.89, HBA 6, HBD 1, PSA 58.87, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3cccc(Oc4ccccc4)c3)c3c[nH]c4ncnc2c34)CC1
InChIKey: VETMEYSAPWTDFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 479.54, ALogP 4.52, HBA 7, HBD 2, PSA 98.74, QED 0.41
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(Cc3ccccc3)c(=O)c2cc1F
InChIKey: KCMRSIBAIALJIV-OBGWFSINSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Displacement of thiazole orange from His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as decrease in fluorescence intensity by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.7, ALogP 7.02, HBA 5, HBD 1, PSA 50.16, QED 0.2
Compound (SMILES): C=CCCOc1cccc(CC(=O)Nc2ccc(N3CCC(Nc4nnc(NC(=O)CCC=C)s4)CC3)nn2)c1
InChIKey: YQBMNCZTNJVATG-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 562.7, ALogP 4.45, HBA 10, HBD 3, PSA 134.26, QED 0.19
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: GKNYVICIQGNERP-CXQPBAHBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 95.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 566.44
Compound (SMILES): CCCCCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OCC)c3CN1CC2
InChIKey: GUEHIYRLOQCWLO-NRFANRHFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 411.54, ALogP 5.11, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CC(=O)Nc1cccc(-c2n[nH]c3c2C(c2cc(Oc4ccccc4)ccc2F)N(CC(F)(F)F)C3=O)c1
InChIKey: JNOCNQZPADSQFG-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 524.47, ALogP 6.07, HBA 4, HBD 2, PSA 87.32, QED 0.3
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](NS(=O)(=O)Cc3ccc(C(=O)NO)cc3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: PLBBMNVLYUEPKQ-MOPGFXCFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 669.71, ALogP 3.05, HBA 9, HBD 5, PSA 196.71, QED 0.17
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(C(=O)O)cc3OC)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: GWJKSWBVBFYKAJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 320.2 nM (pChEMBL 6.5)
Descriptors: MW 513.34, ALogP 6.1, HBA 8, HBD 2, PSA 115.69, QED 0.29
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(F)cc4)cc3c21
InChIKey: YUIUGTQNGHLPMP-OAHLLOKOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 368.42, ALogP 5.39, HBA 4, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): CC(C)c1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c2ccc(=O)n3CCO)c1
InChIKey: OWDZPLLOPSZGQK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 524.54, ALogP 5.52, HBA 5, HBD 3, PSA 96.25, QED 0.3
Compound (SMILES): CC(C)Oc1ccc(Oc2ccc(NC(=O)c3ccccc3O)cc2)cc1
InChIKey: INLUKJMVQCLSBR-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 363.41, ALogP 5.22, HBA 4, HBD 2, PSA 67.79, QED 0.63
Compound (SMILES): N#CCc1cnc(C2=CC3OCOC3C=C2)n1-c1ccnc(N[C@H]2CCCN(C(=O)C3CC3)C2)n1
InChIKey: MJIKEHGGMHYXFN-PELRDEGISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 473.54, ALogP 2.24, HBA 9, HBD 1, PSA 118.19, QED 0.68
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(ccn3C)c2)C(=O)N1C
InChIKey: KMIAJHORDRIVKL-ZCWPUFOUSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 3, HBA 5, HBD 1, PSA 58.86, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)NCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: VLUZPBWAZBJQLD-KKUMJFAQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 427.55, ALogP 0.47, HBA 5, HBD 5, PSA 142.42, QED 0.3
Compound (SMILES): Cc1c(OCc2nnc(SCc3cccc(CNCCC(=O)O)c3)o2)cccc1-c1ccccc1
InChIKey: CNZVUYUJZWQJTL-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 ~ 100 nM (pChEMBL 7)
Descriptors: MW 489.6, ALogP 5.48, HBA 7, HBD 2, PSA 97.48, QED 0.2
Compound (SMILES): Cc1ccccc1NC(=O)CN(Cc1ccc2ccccc2c1)CC(C)(C)C
InChIKey: AGDABZRBCXWDDH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 374.53, ALogP 5.64, HBA 2, HBD 1, PSA 32.34, QED 0.61