lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)nc(C)nc32)C1
InChIKey: HADBEIQOXSTOGW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 163.9 nM (pChEMBL 6.789999961853027)
Descriptors: MW 447.56, ALogP 4.48, HBA 7, HBD 1, PSA 86.27, QED 0.47
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4ccc(N5CCCCC5)cc4)n[nH]c3n2)cc1
InChIKey: FJYQWSLNELXTIR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using peptide substrate measured after 1 hr by LanthaScreen assay
Measurement: IC50 = 338.51 nM (pChEMBL 6.46999979019165)
Descriptors: MW 370.46, ALogP 4.99, HBA 4, HBD 2, PSA 65.04, QED 0.53
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(-c4ccc(F)cc4)cc3O2)cc1
InChIKey: UZBIKJZEJPVIQZ-RDPSFJRHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 446.47, ALogP 5.29, HBA 4, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): O=C(CCSC(=S)N1CCCCC1)Nc1cccc(NC(=O)c2ccccn2)c1
InChIKey: IVMJQHQQWWOXKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in human A549 cells incubated for over night by ELISA method
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 428.58, ALogP 4.17, HBA 5, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): CN(C)c1cccc(S(=O)(=O)[N-][N+](=O)[O-])c1.[Ag+]
InChIKey: LKIRSIZUAYGAIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 244.25, ALogP 1.01, HBA 5, HBD 0, PSA 94.62, QED 0.58
Compound (SMILES): Cc1ccc(-c2cc3ncccc3c3cc(C(=O)N[C@H]4C5(C)CCC(C5)C4(C)C)nn23)cc1
InChIKey: GSERLXWNMBYDRB-YKJBCWCOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.58, ALogP 5.8, HBA 4, HBD 1, PSA 59.29, QED 0.44
Compound (SMILES): N#CN1CCC(CC(=O)N2CC(c3ccc(F)c(F)c3)C2)C1
InChIKey: XLKWTKAHXKPHGV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 305.33, ALogP 2.08, HBA 3, HBD 0, PSA 47.34, QED 0.8
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccc(OCC(=O)Nc4cc(C)nn4C)cc3)n2Cc2ccccc2)cc1
InChIKey: WLZJLVJVWUZYPX-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of N-terminal His6-tagged PDEdelta (unknown origin) expressed in Escherichia coli BL21(DE3)-condon plus-RIL cells after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 554.68, ALogP 5.35, HBA 9, HBD 1, PSA 96.09, QED 0.22
Compound (SMILES): COc1ncc(-c2cc(OCCN(C)C)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: JTKNTUYEJKSRDB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by kinase-glo assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 529.57, ALogP 4.03, HBA 8, HBD 1, PSA 106.54, QED 0.35
Compound (SMILES): O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: QMOUXALDYBFPCF-HMMYKYKNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 490.99, ALogP 7.67, HBA 4, HBD 0, PSA 44.12, QED 0.17
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCCCCN2CCCC2)cc1
InChIKey: HOJABKNZHBVDFH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3 receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 470.61, ALogP 4.3, HBA 7, HBD 1, PSA 77.1, QED 0.38
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCCCC3)c12
InChIKey: PQGCMFVNJWTUFH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG transfected in T-REX-CHO cells incubated for 30 mins by BTC-AM dye based fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 380.44, ALogP 3.86, HBA 5, HBD 3, PSA 85.94, QED 0.64
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CN)cc4)no3)n2)cc1
InChIKey: BLHDWFGAYUVFER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrate measured after 24 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 449.54, ALogP 3.69, HBA 8, HBD 2, PSA 137.99, QED 0.45
Compound (SMILES): Fc1ccccc1Cc1cnc(-c2ccccn2)nc1Cl
InChIKey: AYXVZQKOIAPWOY-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.74, ALogP 3.92, HBA 3, HBD 0, PSA 38.67, QED 0.69
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCc2ccccc2)c2c(c1)OC(C)(C)c1cnn(-c3ccc(Cl)c(Cl)c3)c1-2
InChIKey: PMCYFDOAJDNCOD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 577.6, ALogP 10.3, HBA 4, HBD 0, PSA 36.28, QED 0.18
Compound (SMILES): O=C(C1CCN(c2ccncn2)CC1)N1N=CC[C@H]1c1ccccc1
InChIKey: KLFSRAKMCCCTNJ-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 335.41, ALogP 2.65, HBA 5, HBD 0, PSA 61.69, QED 0.87
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)c2ccccc12
InChIKey: AZXAVMXQBBGJGS-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NAD and formaldehyde incubated for 30 mins by NAD-dependent dehydrogenase assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 425.44, ALogP 3.49, HBA 4, HBD 2, PSA 103.36, QED 0.52
Compound (SMILES): NCCNC(=O)c1cccc2nc(-c3ccc(-c4ccccc4)cc3)ccc12
InChIKey: BBOLDCISBOVEGM-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli BL21 (DE3) using DCPIP as substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 367.45, ALogP 4.26, HBA 3, HBD 2, PSA 68.01, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: FPVGSKXEQWTCIY-CABCVRRESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 286.76, ALogP 4.02, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)CC(C)(Nc3cncnc3)C4)cc(C(F)(F)F)c2)cn1
InChIKey: AGAQCQMTPLEUNB-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of GST-tagged recombinant human DDR1 (440 to 876 amino acids) expressed in baculovirus using fluorescein-poly GAT as substrate after 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 723.1 nM (pChEMBL 6.139999866485596)
Descriptors: MW 492.51, ALogP 5.21, HBA 6, HBD 2, PSA 84.73, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CCN(S(=O)(=O)N[C@@H]1CCN(C#N)C1)C2
InChIKey: AHARRWNUCFAGLP-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 336.42, ALogP 0.44, HBA 5, HBD 1, PSA 85.67, QED 0.81
Compound (SMILES): COc1cccc(C=O)c1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: QDPVNCKQVAYUAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.44, ALogP 3.25, HBA 9, HBD 0, PSA 105.68, QED 0.21
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(NCc3ccc(C(=O)NO)cn3)c2c(=O)n1-c1ccccc1
InChIKey: NNCNCNUUHFTRQN-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf21 insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 6067 nM (pChEMBL 5.21999979019165)
Descriptors: MW 562.59, ALogP 3.74, HBA 11, HBD 5, PSA 175.63, QED 0.13
Compound (SMILES): CCc1cc(-c2ccccc2)cc(S(=O)(=O)c2ccc(CN)s2)c1.Cl
InChIKey: KYSVBAXLRMJZDL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 357.5, ALogP 4.27, HBA 4, HBD 1, PSA 60.16, QED 0.74
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1O
InChIKey: XNLHNIZYIXKWRI-ZSQFBXSQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 782.76, ALogP 2.78, HBA 12, HBD 7, PSA 288.41, QED 0.03
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CC2CCCCC2)C(N)=O)cc1NC(=O)c1cnn(-c2ccccc2)c1N
InChIKey: FNFFGFDJILZSOU-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 488.59, ALogP 3.57, HBA 6, HBD 4, PSA 145.13, QED 0.38
Compound (SMILES): OCCC1c2ccccc2-n2cncc21
InChIKey: BMUXLDSAKQFGOG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by RapidFire-Mass spectrometry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 200.24, ALogP 1.7, HBA 3, HBD 1, PSA 38.05, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)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](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](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: BLGWPGHCEANZHW-GNVHBYGFSA-N
Target: Mucin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15941
Assay: Binding affinity to His-tagged MUC1-CD (unknown origin) immobilized BIAcore sensor chip
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 3246.86
Compound (SMILES): NCc1ccc(S(=O)(=O)c2ccc3ccccc3c2)s1
InChIKey: FVQPEULHYZRWQL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 20 mins followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 303.41, ALogP 3.19, HBA 4, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3CCC[C@H](CO)C3)c2)nc(C(F)(F)F)c1
InChIKey: PQSCPEYGTZFAKM-ZOWNYOTGSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 409.41, ALogP 3.2, HBA 5, HBD 2, PSA 88.68, QED 0.79
Compound (SMILES): Cn1cc(-c2ccc3c(c2)c(F)c(C(=O)N[C@@H]2CCN(C#N)C2)n3C)cn1
InChIKey: ABOUVMQCYPNIBT-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 366.4, ALogP 2, HBA 6, HBD 1, PSA 78.88, QED 0.72
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3-n3ccc4cccc(C)c43)cn(C)c(=O)c2[nH]1
InChIKey: YPPJYFJAXCFTMZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 516.62, ALogP 4.33, HBA 6, HBD 2, PSA 105.96, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: AKUIVQMASSSYRB-UXUJJTGBSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1486.7
Compound (SMILES): O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2ccccc2OC(F)(F)F)cc1
InChIKey: BJTHOWFGFBIACU-OAHLLOKOSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 439.39, ALogP 3.62, HBA 4, HBD 3, PSA 112.93, QED 0.52
Compound (SMILES): C[C@](O)(CN1CCc2ccccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LUSHFZWMXXNPGO-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 389.38, ALogP 3.33, HBA 4, HBD 2, PSA 76.36, QED 0.84
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(F)cc5)cc4)c12)CCC3
InChIKey: LOPDRSUXQSVINJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 401.45, ALogP 3.81, HBA 5, HBD 2, PSA 85.83, QED 0.54
Compound (SMILES): Clc1ccccc1Cn1nccc1-c1ccc2nnn(-c3ccc4cn[nH]c4c3)c2c1
InChIKey: FZXLBNXXRQLJSX-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 425.88, ALogP 4.86, HBA 6, HBD 1, PSA 77.21, QED 0.44
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc(C(N)=O)cc1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: MQTJOCOPCNSNDR-DDANTWSDSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1668.9
Compound (SMILES): O=C(c1ccc(-c2ccc(F)c(NS(=O)(=O)c3ccc(F)cc3)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: RQMAUPCLMFOUQF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 525.48, ALogP 5.85, HBA 5, HBD 2, PSA 83.47, QED 0.19
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)cc1
InChIKey: RFZCXQYQFWVWHZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 380.45, ALogP 2.41, HBA 5, HBD 1, PSA 70.69, QED 0.71
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)Cc2ccncn2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: DPPAZBLURDZLMQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 604.53, ALogP 3.62, HBA 7, HBD 3, PSA 138.35, QED 0.32
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(C(=O)C2CC2)c2ccc(Cl)cc12
InChIKey: BBAJXSOUHSBOLQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.78, ALogP 3.11, HBA 5, HBD 1, PSA 68.53, QED 0.69
Compound (SMILES): CNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1
InChIKey: NXPIDVOWIZXECG-RLZVPWTLSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 254.26, ALogP -0.61, HBA 6, HBD 3, PSA 74.08, QED 0.58
Compound (SMILES): CCCCc1nc(C)c(CC(=O)OCC(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: JADIPQJEIKUGBU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 530.63, ALogP 4.69, HBA 8, HBD 1, PSA 120.08, QED 0.28
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2ccc(Oc3nnnn3-c3cc(F)ccc3OC(F)(F)F)cc2)N1
InChIKey: XYXCNMXCJWYBLD-KGLIPLIRSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by automated electrophysiological patch clamp assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 452.37, ALogP 2.77, HBA 8, HBD 2, PSA 117.18, QED 0.55
Compound (SMILES): O=C1NC(Cc2ccccc2)=NC2C1N=CN2Cc1ccc2ccccc2c1
InChIKey: XZEKVKMBTWCCOJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.44, ALogP 3.15, HBA 4, HBD 1, PSA 57.06, QED 0.77
Compound (SMILES): Cc1cc(NN)n2nc(SCc3ccc(F)cc3)nc2n1
InChIKey: XYMBCEFNMIXIOG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 304.35, ALogP 2.15, HBA 7, HBD 2, PSA 81.13, QED 0.44
Compound (SMILES): Nc1c(Cl)cccc1Oc1ccc(-c2nnco2)cc1
InChIKey: KOMAZSCOSAZXNO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 287.71, ALogP 3.76, HBA 5, HBD 1, PSA 74.17, QED 0.74
Compound (SMILES): O=c1c2cccn2nc([C@@H]2CCCN2c2ncnc3[nH]cnc23)n1-c1ccccc1
InChIKey: SROFVJBCNYOZIX-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 398.43, ALogP 2.49, HBA 8, HBD 1, PSA 97, QED 0.5
Compound (SMILES): NCCC1CCN(Cc2ccccc2Cl)CC1
InChIKey: DPHIAGYHJIWQDO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.79, ALogP 2.9, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): CN1CCOc2c1cnn1c(-c3cccc(-c4cccc(NCC5CCNCC5)c4)n3)nnc21
InChIKey: DMOOAQOAJOLQBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 456.55, ALogP 3.09, HBA 9, HBD 2, PSA 92.5, QED 0.47
Compound (SMILES): COC[C@H](NC(=O)c1ccc(-c2cc(Cl)ccc2C(=O)Nc2ccc(OC)c(F)c2)c(C(=O)O)c1)c1ccccc1
InChIKey: DFAHFQHCSIKKTL-MHZLTWQESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ-R expressed in HEK293 cells assessed as inhibition of forskolin- stimulated cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 577.01, ALogP 6.22, HBA 5, HBD 3, PSA 113.96, QED 0.21
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)N1CCc2sccc2C1c1ccc(Cl)cc1
InChIKey: ZBENQXATCDLKBU-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 421.32, ALogP 6.37, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)C(c1cncs1)CO3
InChIKey: LUKFRKCXECDSCL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human HIF-PHD2 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 387.37, ALogP 0.96, HBA 8, HBD 3, PSA 130.75, QED 0.61
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(-c2ccnnc2)c1
InChIKey: IYJCQGVCILJSKH-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 372.38, ALogP 1.91, HBA 5, HBD 2, PSA 101.05, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: BRLVOQUNQDPFPA-FFHXCVKMSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 2987.49
Compound (SMILES): C=CCOC(=O)c1ccc(/C=C/c2ccc(/C=C/c3ccncc3)cc2)cc1
InChIKey: VJXGWRMWRTUWFU-XBLVEGMJSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-synuclein aggregation (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 days by thioflavin T fluorescence assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 367.45, ALogP 5.77, HBA 3, HBD 0, PSA 39.19, QED 0.3
Compound (SMILES): C[C@H](O)CNC(=O)c1cnccc1Nc1cc(-c2ccc(F)cc2F)nc2[nH]ccc12
InChIKey: ASWDQBUFMSYJKG-LBPRGKRZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 423.42, ALogP 3.76, HBA 5, HBD 4, PSA 102.93, QED 0.38
Compound (SMILES): O=C(OCCCc1ccccc1)N(c1ccccc1)C1CN2CCC1CC2
InChIKey: BDKHSETYUSIWLB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 364.49, ALogP 4.36, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CCCNC(=O)c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12
InChIKey: FOXODAGDFQKELR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.77, ALogP 3.14, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): O=C(O)[C@H]1c2ccccc2C(=O)N(c2ccc3c(c2)CCC3)[C@@H]1c1ccc2c(c1)OC(F)(F)O2
InChIKey: WHTNYAAJCZJTDN-XZOQPEGZSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]cGAMP from full length human HAQ STING expressed in Trichopulsia ni membranes preincubated for 30 mins followed by [3H]cGAMP addition and measured after 60 mins by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 463.44, ALogP 5.07, HBA 4, HBD 1, PSA 76.07, QED 0.59
Compound (SMILES): CC1=C(CC(=O)NCc2cc(Cl)ccc2CN)C(=O)N(NCc2cccc(C(=O)O)c2)CC1
InChIKey: YWILLTRBAXHNHO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.96, ALogP 2.76, HBA 5, HBD 4, PSA 124.76, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)O
InChIKey: WCZLHDYTSGTALL-OVAHYCHWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate assessed as reduction in dopachrome production after 20 mins by spectrophotometry
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 971.18, ALogP -5.55, HBA 15, HBD 19, PSA 431.28, QED 0.01
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: KKUPHXQZZAGBEF-GBZMSPQKSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 2829.43
Compound (SMILES): C[C@H](NC(=O)CCCCCCCCCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: RIZFQBVLPNNRPH-QPZUETTRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 853.24, ALogP 10.81, HBA 6, HBD 4, PSA 159.1, QED 0.06
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(C2CCN(Cc4ccccc4)CC2)C3)n(C)c1=O
InChIKey: AAMNASYCNXHMJG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.51, ALogP 0.91, HBA 8, HBD 0, PSA 68.3, QED 0.64
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: BBLHJIPPKXCMMS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric kinase assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.38, ALogP 4.36, HBA 6, HBD 2, PSA 92.43, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)/C=C/c1cccc(Cl)c1)C(=O)NC1CCS(=O)(=O)C1
InChIKey: PWSPQPNANHQQKN-RLIGNAHMSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.86, ALogP 1.16, HBA 4, HBD 2, PSA 92.34, QED 0.76
Compound (SMILES): CC(CNc1nc(-c2cccnc2)nc2ccccc12)Oc1ccccc1
InChIKey: RKKRWKMFEZFLPD-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 356.43, ALogP 4.57, HBA 5, HBD 1, PSA 59.93, QED 0.55
Compound (SMILES): C[S+]([O-])c1ccc(Nc2ccc3ncc(-c4ccc([S+](C)[O-])cc4)n3n2)cc1
InChIKey: DIJKZNBNQKPKPU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at holding potential of -90 mV by QPatch clamp method
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 410.52, ALogP 3.61, HBA 6, HBD 1, PSA 88.34, QED 0.51
Compound (SMILES): O=c1ccn(COCCOP(=S)(S)OP(=O)(O)CP(=O)(O)O)c(=O)[nH]1
InChIKey: IGNBLEMYTVSCCH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cell membranes using pNP-TMP as substrate preincubated for 3 mins followed by substrate addition and measured after 15 mins by Dixon plot analysis
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 456.27, ALogP 0.02, HBA 9, HBD 5, PSA 177.38, QED 0.18
Compound (SMILES): C[C@H](NC(=O)CCCCCCCCCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccccc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: ZOENJZCWBOSXCR-PMYHOWHTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 815.19, ALogP 11.23, HBA 5, HBD 3, PSA 121.8, QED 0.09
Compound (SMILES): Cl.NOC(CCc1cccc(Cl)c1)c1ccccc1
InChIKey: JNKDKXFKIGSBNH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 261.75, ALogP 3.9, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C1CCCCC1)C(C)C
InChIKey: AFICELKWCBNTCT-ARWXZWPMSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1743.09
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(NN)nc3)c(O)cc2Br)C1=O
InChIKey: SPPNNVGXCROBEE-DXNYSGJVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 452.29, ALogP 2.48, HBA 9, HBD 3, PSA 130.67, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1-c1ccc2cn[nH]c2c1
InChIKey: UEMCXDRGXXMDCL-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 369.47, ALogP 5.91, HBA 2, HBD 2, PSA 57.78, QED 0.47
Compound (SMILES): N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=O)CCN1CCOCC1
InChIKey: WDCSJGAJZYETNP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition for 30 secs and measured after 1 hr by microplate reader based enzyme immunoassay
Measurement: IC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 404.45, ALogP 0.05, HBA 8, HBD 2, PSA 143.34, QED 0.69
Compound (SMILES): CCn1c(-c2ccccc2)nc2cc(C)ccc21
InChIKey: LAPXJMHYUYXOQN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and measured after 1 hr by ELISA method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.32, ALogP 4.03, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: DMSXISBOLPKEFO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 640.75, ALogP 6.88, HBA 9, HBD 4, PSA 123.75, QED 0.11
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)C(CC)CC
InChIKey: VJWAONCNSJCXNR-FXVJXKIMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 730.81, ALogP 4.13, HBA 10, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): CC(C)(C)NC(=O)N1CCC(n2nc(C(=O)Nc3ccc(NC(=O)c4cnn5ccccc45)c(Cl)c3)c3ccccc32)CC1
InChIKey: OROLCINTIPDVAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 613.12, ALogP 5.99, HBA 7, HBD 3, PSA 125.66, QED 0.22
Compound (SMILES): CCN(CC)C(=O)c1cc(Cl)cc(CS(=O)(=O)Nc2nnc(Cl)cc2O)c1
InChIKey: KMHXCSAVNAJDCY-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 433.32, ALogP 2.91, HBA 6, HBD 2, PSA 112.49, QED 0.69
Compound (SMILES): CC(=O)c1cc(N)ccc1Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O
InChIKey: KTGLTRWOUIUYOQ-NSIKDUERSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 481.3, ALogP 4.54, HBA 7, HBD 2, PSA 109.93, QED 0.38
Compound (SMILES): CCCc1ccc(/C=C2\C=C(CCN3CCOCC3)c3ccccc32)c2ccccc12
InChIKey: LNMJOKWZPNIBKY-LKUDQCMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 409.57, ALogP 6.45, HBA 2, HBD 0, PSA 12.47, QED 0.46
Compound (SMILES): O=S1(=O)N(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)CCN1Cc1ccccc1
InChIKey: YXMMXOREAIHFHQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 554.4, ALogP 2.69, HBA 8, HBD 3, PSA 136.19, QED 0.17
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)C(C)C)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl
InChIKey: ZXKMZCKKTSGHOS-ABMDVLGUSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in PPLS-HA-GPR88 CHO cells assessed as effect on forskolin-induced cAMP accumulation after 30 mins by Eu-cAMP tracer-based TR-FRET assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 441.62, ALogP 5.82, HBA 3, HBD 1, PSA 59.22, QED 0.46
Compound (SMILES): CC1=CC(C)=[N+]2C1=Cc1ccc(CCC(=O)NCCCCCC(=O)NCCCC[C@H]3C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N4CCC[C@@H]4C(=O)N3C)n1[B-]2(F)F
InChIKey: YLVNILLAZOYHHS-YWGWMTAPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1238.26
Compound (SMILES): COc1cc(OC)c(NC(=O)NCc2c(C)nn(C)c2C)cc1Cl
InChIKey: HYIUSPOQAILEQB-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 11480 nM (pChEMBL 4.940000057220459)
Descriptors: MW 352.82, ALogP 3.03, HBA 5, HBD 2, PSA 77.41, QED 0.87
Compound (SMILES): Cn1cc(C2CCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: LPSDMXDLKVIDRB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 332.43, ALogP 2.67, HBA 4, HBD 1, PSA 68.17, QED 0.94
Compound (SMILES): C[C@@H](Nc1ncnc2sc(-c3ccccc3)c(-c3cccc(O)c3)c12)C(=O)O
InChIKey: ZOIJFJMJCQHMJE-GFCCVEGCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 391.45, ALogP 4.62, HBA 6, HBD 3, PSA 95.34, QED 0.46
Compound (SMILES): O=c1cc(N2CCN(c3ccccn3)CC2)c2ccc3ccccc3c2o1
InChIKey: DSHACYUOVMPJAR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of fluormone-AL Green from His-tagged/GST-fused recombinant rat androgen receptor LBD expressed in insect cells measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 357.41, ALogP 3.67, HBA 5, HBD 0, PSA 49.58, QED 0.4
Compound (SMILES): Cc1cc(-c2cnn3c(NC[C@H]4C[C@H](O)C4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1
InChIKey: VAPHFFWPTIYUJI-CYWCHRQTSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated for 5 mins before ATP addition by indirect ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 474.61, ALogP 4.13, HBA 7, HBD 4, PSA 103.58, QED 0.39