lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(N)(CC)c1ccnc(Nc2cc3cc(N4CCOC4=O)nc(N)c3cn2)c1
InChIKey: RCHIMARELABRBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of MASTL in human MDA-MB-231 cells assessed as reduction in ENSA phosphorylation incubated for 1 hr by sandwich ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 407.48, ALogP 3.28, HBA 8, HBD 3, PSA 132.28, QED 0.57
Compound (SMILES): OC1(c2ccccc2)CSC(=S)N1Cc1cccnc1
InChIKey: IBVONEUHIBDHLS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 302.42, ALogP 2.76, HBA 4, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): CCc1cc(Nc2ccccn2)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: IKWQLYQYEKZRRC-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (332 to 460 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 431.54, ALogP 4.5, HBA 7, HBD 2, PSA 86.28, QED 0.59
Compound (SMILES): O=C(Nc1nc(CF)cs1)c1cc(O[C@@H]2CCOC2)c2sccc2n1
InChIKey: ILGGTRJYQDSATO-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 379.44, ALogP 3.64, HBA 7, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(Br)c2)n1
InChIKey: SAEJLQVPKMFQRG-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.27, ALogP 3.2, HBA 5, HBD 2, PSA 75.6, QED 0.7
Compound (SMILES): c1cnn(-c2ccnc(NCCc3ccncc3)n2)c1
InChIKey: CRDUWRVPQCGXDH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length GST-tagged human recombinant MNK2 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min by ADP-Glo kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 266.31, ALogP 1.71, HBA 6, HBD 1, PSA 68.52, QED 0.76
Compound (SMILES): CN1CCN(Cc2ccc(-c3nn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: MZENFYHOIGLUPP-SOAUALDESA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 633.64, ALogP 6.5, HBA 8, HBD 2, PSA 82.34, QED 0.23
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: FHBDNRPQXMMFRD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780 ADR cells assessed as increase in calcein-AM fluorescence intensity using calcein-AM as tracer preincubated for 30 mins followed by calcein-AM addition and measured within 30 mins at 30s intervals by fluorescence based analysis
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.44, ALogP 4.49, HBA 4, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): COCCc1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: LAEJJUWNIFQBRC-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 > 15600 nM (pChEMBL 4.807000160217285)
Descriptors: MW 435.5, ALogP 4.41, HBA 5, HBD 1, PSA 85.61, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(CC(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1
InChIKey: ZMNLHQNOCRIFOX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780 ADR cells assessed as increase in calcein-AM fluorescence intensity using calcein-AM as tracer preincubated for 30 mins followed by calcein-AM addition and measured within 30 mins at 30s intervals by fluorescence based analysis
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 474.37, ALogP 5.05, HBA 5, HBD 1, PSA 81.06, QED 0.44
Compound (SMILES): COc1ccc(/C=C2\Sc3cccc(C(=O)NO)c3C2=O)cc1
InChIKey: OYXZWMMZHHQZSI-ZROIWOOFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under 420 nm illumination by fluorogenic assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.36, ALogP 3.14, HBA 5, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): COc1cc(F)ccc1-c1nc(Nc2cc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F
InChIKey: WPSNZCJNPWEYAS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 678.68, ALogP 5.5, HBA 9, HBD 2, PSA 129.23, QED 0.21
Compound (SMILES): Cc1cc(F)ccc1CS(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)nc1
InChIKey: YWSUWBZTMVHRFD-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.54, ALogP 4.63, HBA 5, HBD 2, PSA 108.47, QED 0.39
Compound (SMILES): C[C@@H](c1ccncn1)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: KMIPAIIZYAELAY-WCBMZHEXSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.28, ALogP 1.21, HBA 4, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): CN(C)Cc1nc(Nc2ccc(-c3cnc4cc(F)ccn34)c3cc[nH]c(=O)c23)ccc1C1CCOCC1
InChIKey: IHFQWUMOMCWBAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation pretreated for 1 hr followed by anti-CD3 addition and measured after 15 min by ELISA method
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 512.59, ALogP 5.08, HBA 7, HBD 2, PSA 87.55, QED 0.33
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=S)Nc1c2ccccc2nc2ccccc12
InChIKey: XFPBSPJHMSRTSB-AFUMVMLFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.52, ALogP 5.5, HBA 3, HBD 3, PSA 65.1, QED 0.16
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(NS(=O)(=O)c3ccc(Br)cc3)nc2-c2ccccc2)cc1
InChIKey: UWQDCRVPAKRWHH-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1(unknown origin0 expressed in human BL-21 cells in presence of ATP by enzymatic inhibition assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 549.49, ALogP 5.44, HBA 6, HBD 1, PSA 93.2, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)cc1
InChIKey: QTWDVEYAYYDXIL-LJQANCHMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 514.54, ALogP 2.78, HBA 6, HBD 4, PSA 151.06, QED 0.38
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3ccccc3Cl)nc2)c2ccc3ccccc3c2N1
InChIKey: BFPFNAATZUSNRO-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 506.97, ALogP 4.84, HBA 5, HBD 2, PSA 108.47, QED 0.38
Compound (SMILES): S=C(Nc1ccc(Br)cc1)Nc1cccc(Cl)c1
InChIKey: YVTLIGAOIFOPRW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 341.66, ALogP 4.91, HBA 1, HBD 2, PSA 24.06, QED 0.76
Compound (SMILES): O=C1Cc2cc(-c3ccnc4[nH]ccc34)ccc2CCN1c1ccccc1
InChIKey: ZOBOJXLVNHCFCC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal-His6-tagged_ZB_TEV fused ROCK2 catalytic domain (19 to 417 residues) (unknown origin) expressed in insect High Five cells assessed as inhibition constant in presence of ATP at Km concentration
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 353.43, ALogP 4.36, HBA 2, HBD 1, PSA 48.99, QED 0.58
Compound (SMILES): c1cc2c3nc(ccc3c1)-n1cnc3ccc(cc31)OCCNC1CCN2C1
InChIKey: QRHZMLWFNRVXBU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha D842V mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 165.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 371.44, ALogP 3.13, HBA 6, HBD 1, PSA 55.21, QED 0.51
Compound (SMILES): N[C@@](CCCCB(O)O)(C(=O)O)C1CC(NCCCc2ccccc2)C1
InChIKey: BLMLGWWEBQILSD-DOGRWBMSSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of ARG2 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 362.28
Compound (SMILES): Fc1ccc(CNCCCCCCCCNc2ccnc3cc(Cl)ccc23)c(F)c1
InChIKey: FIERYHPHVNWKTQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE by DTNB reagent based Ellman's method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 431.96, ALogP 6.71, HBA 3, HBD 2, PSA 36.95, QED 0.31
Compound (SMILES): CC(=O)c1ccc(-n2cc(CO/N=C(\C)c3nnn(-c4ccc(S(N)(=O)=O)cc4)c3C)nn2)cc1
InChIKey: ZWMYSLYHOAMTCS-VULFUBBASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 240.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 494.54, ALogP 1.95, HBA 11, HBD 1, PSA 160.24, QED 0.22
Compound (SMILES): COc1ccc(/C=C2\Sc3c(C(=O)NO)cccc3C2=O)cc1
InChIKey: ZRRHBFOSNDBRNU-ZROIWOOFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under 420 nm illumination by fluorogenic assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.36, ALogP 3.14, HBA 5, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): COc1ccc(-c2csc(-c3cccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)c3)n2)cc1
InChIKey: OMYRFGAMMJTPNR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 568.12, ALogP 6.18, HBA 6, HBD 1, PSA 88.6, QED 0.29
Compound (SMILES): O=C1CC(=O)N(c2ccc(NC(=O)c3ccccc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: SJOZLIHZXXFXLR-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 455.9, ALogP 5.75, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): Cc1c(N)cccc1-c1cn(CCCCCCC(=O)NO)c2ccc(C#N)cc12
InChIKey: LNLXAUFPSKCDLK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 390.49, ALogP 4.53, HBA 5, HBD 3, PSA 104.07, QED 0.23
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCO)cc1
InChIKey: PCKJZJLZQFTBIW-GVYQIEHESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 749.02, ALogP 1.68, HBA 8, HBD 7, PSA 172.94, QED 0.09
Compound (SMILES): COc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1OC.Cl
InChIKey: RGSZJZQHMPRFND-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 4, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc2[nH]ncc2c1
InChIKey: ZAJZOVWWGYBANM-UZUQRXQVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 363.51, ALogP 4.19, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): COc1ncc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3cc(F)cc(C#N)c3)O5)cc(C)cc2n1
InChIKey: NAAJMBLDGSRJMM-QGZVFWFLSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 559.55, ALogP 5.93, HBA 9, HBD 1, PSA 119.25, QED 0.28
Compound (SMILES): COc1cccc(F)c1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncn1
InChIKey: SSOLAPCEJDNYAI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 674.71, ALogP 5.35, HBA 9, HBD 2, PSA 129.23, QED 0.21
Compound (SMILES): CCOc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: BKDQRSMIHIMMTG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 357.45, ALogP 3.92, HBA 5, HBD 1, PSA 60.81, QED 0.78
Compound (SMILES): CC1(F)CN(C(=O)Cn2cnc3sc(C(F)(F)F)c(-c4ccc(F)c(Br)c4)c3c2=O)C1
InChIKey: CQJYMJFZLNPWJM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 522.29, ALogP 4.62, HBA 5, HBD 0, PSA 55.2, QED 0.47
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3c(F)cccc3F)cc12
InChIKey: RIWCCKLVLTWIRS-FNORWQNLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.32, ALogP 3.2, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: DXGCSAOQHFFGGC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 by FRET assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 354.45, ALogP 3.55, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): Cc1c(N)cccc1-c1cn(-c2ccc(OCCCCCCC(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: CICVTKKHYPQKHG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 482.58, ALogP 5.89, HBA 6, HBD 3, PSA 113.3, QED 0.11
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)O)cc1
InChIKey: YQXNTSXVNWQAOX-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1 using L-SIINFEKL as substrate by LC-MS/MS method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 225.27, ALogP 1.39, HBA 2, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(Br)n([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: CZDRQJDDGKGPSM-BYHUDHONSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3AR extracted from human HeLa cell membrane assessed as inhibition constant incubated for 180 mins by beta scintillation counter analysis
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 406.28, ALogP 1.63, HBA 7, HBD 3, PSA 110.08, QED 0.41
Compound (SMILES): Nc1[nH]c(=O)[nH]c(=O)c1NC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: UJXMQCHPNYIBRS-VIFPVBQESA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of N-terminal his6-tagged human MTHFD2 (36 to 350 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NAD+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.37, ALogP -0.66, HBA 7, HBD 8, PSA 236.57, QED 0.26
Compound (SMILES): Clc1ccc(-c2nnc(CNC3CCN(Cc4ccccc4)CC3)o2)c(Cl)c1
InChIKey: PXERFXSGLKIYLZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 417.34, ALogP 4.8, HBA 5, HBD 1, PSA 54.19, QED 0.62
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: CFQWSOFQOWFAKZ-CVFPRUKOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 751.01, ALogP 2.78, HBA 7, HBD 6, PSA 152.71, QED 0.11
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](OCc4ccc(Cc5cccc(Cl)c5)cn4)C=C[C@@]31CCN(C)C2
InChIKey: MMIXUHHAJDIRID-XXJPWZBZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 912.7 nM (pChEMBL 6.039999961853027)
Descriptors: MW 503.04, ALogP 5.71, HBA 5, HBD 0, PSA 43.82, QED 0.4
Compound (SMILES): O=c1[nH]c2cc3c(cc2cc1-c1c2cn[nH]c2nc2c1oc1cc(O)ccc12)OCCO3
InChIKey: UHKYOWBTPKKSIE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using GSK-3 as substrate incubated for 1 hrs in presence of ATP by kinase-glo luminescent kinase Assay
Measurement: IC50 = 11830 nM (pChEMBL 4.929999828338623)
Descriptors: MW 426.39, ALogP 3.84, HBA 7, HBD 3, PSA 126.26, QED 0.36
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(N)=O)c[nH]3)s2)C2CC2)cn1
InChIKey: HLHJQPYTZYHCRR-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) by mobility shift assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.48, ALogP 1.86, HBA 7, HBD 3, PSA 135.92, QED 0.51
Compound (SMILES): CCn1cc(Cl)c2c(Cc3ccc(N4CCOCC4)nc3)n(C)nc2c1=O
InChIKey: SSLFNJYIQHRIDQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.87, ALogP 2.23, HBA 7, HBD 0, PSA 65.18, QED 0.69
Compound (SMILES): Cc1ccc(CNC(=O)c2cnc(OCS(=O)(=O)c3ccc(F)c(Cl)c3)c(C)n2)cn1
InChIKey: DMVGETQJHCVGGG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2B expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.91, ALogP 3.02, HBA 7, HBD 1, PSA 111.14, QED 0.53
Compound (SMILES): CC(C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cnn([C@H]2C[C@H](C)N(C)C2)c1
InChIKey: LOUMCGRTVCLAQN-RXVVDRJESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild-type human EGFR (669 to 1210 residues) expressed in Sf21 cells using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 563.69, ALogP 3.73, HBA 12, HBD 1, PSA 132.95, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: QZVSOYJVUHXMGJ-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.75, ALogP 5.61, HBA 5, HBD 2, PSA 118.41, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc5c(c4)CCC[C@@H]5N4CCN(CCO)CC4)cc3)c2)cn1
InChIKey: CPSMSNUXVPYAML-KVBYWJEESA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human Axl (473 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 649.84, ALogP 4.59, HBA 9, HBD 3, PSA 121.77, QED 0.23
Compound (SMILES): Cc1cc(N(C)C)cc2oc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)cc12
InChIKey: LRFYEOQGQIZIQH-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.52, ALogP 4.59, HBA 5, HBD 1, PSA 79.62, QED 0.5
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)nc1
InChIKey: DTQKEWPWQCXAKY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan O-demethylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 523.53, ALogP 4.78, HBA 8, HBD 2, PSA 137.39, QED 0.29
Compound (SMILES): CCC1(c2cccc(N3CC4CCC(C4)C3)c2)C2=C(CC(C)(C)CC2=O)Nc2n[nH]cc21
InChIKey: YDNLPHTWLMEVTC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human GSK-3beta extracted from baculovirus infected Sf9 cells using biotinylated-phosphorylated glycogen synthase incubated for 100 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.6, ALogP 5.41, HBA 4, HBD 2, PSA 61.02, QED 0.68
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: GNBHVWORCADBIZ-QWLNCYMBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 783.08, ALogP 3.54, HBA 7, HBD 6, PSA 161.16, QED 0.09
Compound (SMILES): Cl.O=C1c2cc(ccc2O)S(=O)(=O)/N=C2\Sc3c(Cl)ccc(O)c3N2CCCCCN1[C@H]1CC[C@]2(CCCN2)CC1
InChIKey: NRKLJMRTXJYZRJ-ZELBGPTFSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 605.18, ALogP 5.1, HBA 8, HBD 3, PSA 122.54, QED 0.41
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1F
InChIKey: LOHWDSDRIGMGBI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 521.6, ALogP 4.7, HBA 8, HBD 0, PSA 72.2, QED 0.32
Compound (SMILES): Cn1nnc(CN(Cc2ccc(N)c(Cl)c2)C(=O)NCC(=O)N2CCC[C@@H]2c2ccccc2Br)n1
InChIKey: FMFLVBOBIKMWFQ-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to human full length N-terminal CypD (42 to 207 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 561.87, ALogP 3.28, HBA 7, HBD 2, PSA 122.27, QED 0.43
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(C(=O)O)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: AIDIGMFTOKUVPL-DHRITJCHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 202.8 nM (pChEMBL 6.690000057220459)
Descriptors: MW 496.51, ALogP 1.44, HBA 11, HBD 2, PSA 180.47, QED 0.27
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCc2cscn2)c1=O
InChIKey: FXGIIZPDMPWOLZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged recombinant truncated human PHD2 (181 to 426 residues) extracted from Escherichia coli BL21 DE3 cells using HIF-1alpha CODD/2-OG as substrate by SPE-MS analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 375.36, ALogP 0.61, HBA 8, HBD 3, PSA 130.75, QED 0.58
Compound (SMILES): c1cncc(-c2ccc3c(Nc4ccc5scnc5c4)ncnc3c2)c1
InChIKey: IGDWZWMGLKEMJK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.43, ALogP 5.05, HBA 6, HBD 1, PSA 63.59, QED 0.49
Compound (SMILES): O=C1C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: XNAXGNVKNMAHSV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 437.54, ALogP 5.07, HBA 4, HBD 1, PSA 52.65, QED 0.55
Compound (SMILES): O=C(O)Cc1nnn[nH]1
InChIKey: JUNAPQMUUHSYOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 128.09, ALogP -1.17, HBA 4, HBD 2, PSA 91.76, QED 0.52
Compound (SMILES): O=Cc1ccc2c(c1)[C@@H](c1cc(O)cc(O)c1)[C@H](c1ccc(O)cc1)O2
InChIKey: TYAYDVXOPBERFS-RTWAWAEBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate incubated for 10 mins by fluorescence based plate reader analysis
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 348.35, ALogP 3.88, HBA 5, HBD 3, PSA 86.99, QED 0.63
Compound (SMILES): COc1cn(C(Cc2ccccc2)c2cn(-c3ccccc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: BZYIFFMVVWYBED-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 584.47, ALogP 5.82, HBA 9, HBD 0, PSA 92.65, QED 0.22
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCN[C@@H](Cc2c[nH]cn2)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: GJSGTDVYFQMPOL-URQYDQELSA-N
Target: D-histidine 2-aminobutanoyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JXA8
Assay: Inhibition of N-terminal his6-tagged Staphylococcus aureus ATCC 700699 CntL using SAM as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 25 mins in presence of NADPH by microplate reader analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 478.54, ALogP -0.84, HBA 12, HBD 6, PSA 197.32, QED 0.19
Compound (SMILES): O=C(c1cnc(N2CCC(O)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: PDHLSHPRWHXZMR-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 784.4 nM (pChEMBL 6.110000133514404)
Descriptors: MW 337.45, ALogP 1.36, HBA 6, HBD 1, PSA 65.9, QED 0.88
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c(C(F)(F)F)c1
InChIKey: RLQZRZVHGFSBPU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected in human HepG2 cells incubated for 24 hrs by luciferase assay
Measurement: EC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 548.34, ALogP 8.49, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5ccc(C(C)(C)O)cc5o4)C3)nc2C(N)=O)cn1
InChIKey: UIDBYIFUKNAIIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of phosphorylation of Myc-tagged human MerTK expressed in mouse BaF3 cells by AlphaLISA assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 448.49, ALogP 2.02, HBA 10, HBD 3, PSA 148.22, QED 0.4
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)c4ccccc4N)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: NWNAHTAVNPJMNW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 587.1, ALogP 5.88, HBA 6, HBD 4, PSA 116.72, QED 0.21
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3cccnc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: AKJULHZVECEZLJ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 492.94, ALogP 4.7, HBA 5, HBD 2, PSA 108.47, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2cn(-c3ccc(-c4ccc(N5C[C@H](CO)OC5=O)cc4F)cc3)nn2)cc1
InChIKey: WDGFUDBLPGZEPY-OAQYLSRUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 566.57, ALogP 1.97, HBA 9, HBD 3, PSA 169.74, QED 0.29
Compound (SMILES): CC(C)c1onc(-c2ccccc2C(F)(F)F)c1CN1CCC(COc2ccc(C(=O)O)cc2)CC1
InChIKey: CMLULUWBRYKGLI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) expressed in human HepG2 cells incubated for 24 hrs by cell based analysis
Measurement: EC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 502.53, ALogP 6.47, HBA 5, HBD 1, PSA 75.8, QED 0.38
Compound (SMILES): Nc1c(Cl)cc(C(=O)NCC2CCN(CCC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)CCN3CCC(CNC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: WXGGFLCBJCFOIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from full-length human 5-HT4R stably expressed in HEK293 cell membrane by MicroBeta2 Reader analysis
Measurement: Ki = 54.81 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1164.24
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3ccc(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: FBWSCJLGZRKHBI-QGZVFWFLSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 456.42, ALogP 2.74, HBA 7, HBD 0, PSA 70.93, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)cc1
InChIKey: CKSBKUCHENWJCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 1314 nM (pChEMBL 5.880000114440918)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CNC(=O)c1cnc2cc1Nc1cc(cc(-c3ccn(C)n3)c1OC)CCOCc1cccc(n1)N2
InChIKey: XRANKYHFKDBBKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH1 pseudokinase domain (unknown origin) assessed as dissociation constant by TR-FRET assay
Measurement: Kd > 10 nM (pChEMBL 8)
Descriptors: MW 485.55, ALogP 3.81, HBA 9, HBD 3, PSA 115.22, QED 0.4
Compound (SMILES): CCn1c(N[C@H]2C[C@@H](NC(=O)c3cccc(OC)c3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: OSASMDUVJQMPSH-GASCZTMLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 416.91, ALogP 3.18, HBA 6, HBD 2, PSA 85.25, QED 0.72
Compound (SMILES): Nc1ccc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cc3)Cc3ccccc3F)ccc2n1
InChIKey: IVICSLYXBJBGJK-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 453.44, ALogP 5.82, HBA 3, HBD 1, PSA 59.22, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2nc(C(=O)OCCCN3CCOCC3)cs2)cc1
InChIKey: BZHXCEPXQPNEBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA II assessed as inhibition constant
Measurement: Ki = 6.92 nM (pChEMBL 8.15999984741211)
Descriptors: MW 454.53, ALogP 0.92, HBA 9, HBD 2, PSA 140.92, QED 0.44
Compound (SMILES): CC(C)(NC(=O)c1c(O)c2ccccc2n(OCc2ccccn2)c1=O)C(=O)O
InChIKey: CMXGTCKSVWEJBN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged recombinant truncated human PHD2 (181 to 426 residues) extracted from Escherichia coli BL21 DE3 cells using HIF-1alpha CODD/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.39, ALogP 1.32, HBA 7, HBD 3, PSA 130.75, QED 0.57
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(-c3ccccc3)c2)n1
InChIKey: JUSVUECJDKVYHR-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.47, ALogP 4.11, HBA 5, HBD 2, PSA 75.6, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1
InChIKey: OWIQQWREJVNOKI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 647.57, ALogP 6.28, HBA 10, HBD 2, PSA 109.15, QED 0.18
Compound (SMILES): CC(C)c1cccc(OCc2ccccc2[N+](=O)[O-])c(=O)c1
InChIKey: BBJJKQRUPLAUHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP 3.66, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): O=C(Nc1cnn(-c2cccc(NCC3CC3)c2)c1)Nc1cccc2ccccc12
InChIKey: QZLQLKQCMOEFGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 397.48, ALogP 5.49, HBA 4, HBD 3, PSA 70.98, QED 0.4
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: SNHJOOMUNUDFNY-ZUVMSYQZSA-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 using benzylamine as substrate measured for 30 mins
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 308.33, ALogP 3.88, HBA 4, HBD 0, PSA 44.76, QED 0.48
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc2c1oc1ccccc12
InChIKey: FMGPVOJZGYFVDT-CMDGGOBGSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of RXRalpha (unknown origin) by measuring effective concentration
Measurement: EC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 239.23, ALogP 3.83, HBA 3, HBD 0, PSA 56.28, QED 0.5
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCOCCOCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4cncn4CCCCCCCCc4ccccc4)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O)cc3OC)nc2N1C1CCCC1
InChIKey: VUNKZFOOGANYBU-ALQDNXONSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of FITC-miniPEG-PLH*SpT from full length Plk1 (unknown origin) preincubated for 30 mins followed by fluorescent probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1543.77
Compound (SMILES): CC[C@@H](C)C(=O)N1Cc2ccc(-c3ccccc3C(=O)O)cc2C1
InChIKey: IVVFKNDXASSVSG-CYBMUJFWSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.39, ALogP 3.94, HBA 2, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): N#Cc1cccc(CN2CCc3[nH]c(=O)n(Cc4ccc(C(F)(F)F)cc4)c(=O)c3C2)c1
InChIKey: PJFFOWVGCUFENF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human D2L receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 microplate counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 440.43, ALogP 3.03, HBA 5, HBD 1, PSA 81.89, QED 0.68
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4ccccc4F)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: SIDBAOLMXBTQNX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 447.42, ALogP 4.44, HBA 5, HBD 0, PSA 63.91, QED 0.43
Compound (SMILES): Cl.O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1)Nc1cccc2ccccc12
InChIKey: RKYPTXIXVQPNRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 520.6, ALogP 5.04, HBA 7, HBD 4, PSA 117.9, QED 0.25
Compound (SMILES): O=C(O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(C6CC(F)(F)C6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIKey: SVEGIYLJVZUYOB-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 863.7 nM (pChEMBL 6.059999942779541)
Descriptors: MW 619.64, ALogP 5.83, HBA 8, HBD 1, PSA 102.6, QED 0.24
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@H](N)CC[C@]3(C)[C@H]1CC2.Cl
InChIKey: YRFZFBDCFRITSB-AHBPZEIMSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP-2 (unknown origin) by malachite green solution based fluorescence polarization analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.48, ALogP 4.75, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): COc1nc(-c2c(N)ncc(-c3cnn(C)c3)c2F)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: MMMMCYHKQNTHRS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of recombinant full length human SIK2 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 450.4, ALogP 2.83, HBA 7, HBD 1, PSA 99.16, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnc(Cc2cccc3ccccc23)n1CCCc1c[nH]cn1
InChIKey: GKLUXOCGCGEXBO-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 457.56, ALogP 4.21, HBA 6, HBD 1, PSA 93.53, QED 0.38
Compound (SMILES): CCN(Cc1ccc(NCCO)cn1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: PVTLDIZGJIDCRE-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 454.55, ALogP 2.95, HBA 6, HBD 3, PSA 111.63, QED 0.43
Compound (SMILES): CC[C@H]1CCc2cc(C(C)C)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: AEVGNCBAMKFPBK-DEOSSOPVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in HEK293T cells co-transfected with GAL4-promoter driven luciferase reporter gene assessed as inhibition of RORgammat transcription incubated for 18 to 20 hrs by plate reader analysis
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 487.66, ALogP 5.03, HBA 5, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(O)c3)c2cc1OC.Cl
InChIKey: YEVSFTFLOXKPIC-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.76, ALogP 3.75, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): O=C(Cc1nnn[nH]1)NCc1ccccc1
InChIKey: LOGXEUXTKADPQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 217.23, ALogP 0.06, HBA 4, HBD 2, PSA 83.56, QED 0.76