lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CC#N)c(C)nc21
InChIKey: APAJAZXCRZWYML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation in human HCC1569 cells incubated for 6 hrs by In-cell Western assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 366.38, ALogP 1.02, HBA 8, HBD 3, PSA 152.95, QED 0.63
Compound (SMILES): C=C(F)C(=O)N1Cc2nc(-c3cc(-c4c(F)cccc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: FVOTWZNJZSJLNP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (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 466.4, ALogP 4.13, HBA 6, HBD 0, PSA 76.8, QED 0.33
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c2cc(-c3cccnc3)sc12
InChIKey: NMWDOHUHSNVINE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 286.36, ALogP 3.28, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): COc1cncc(-c2cn(C(C)c3ccc(N4CCC[C@@H](NCC5CCC5)C4)nn3)nn2)c1
InChIKey: KRGMJMOAYNMPKU-UUSAFJCLSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.58, ALogP 3.11, HBA 9, HBD 1, PSA 93.88, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2nc(=O)n(C)c3c2nnn3C[C@H]2CCCO2)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: BZVGOOMPWDVTNM-YDIMBITNSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of recombinant human DGKalpha using DLG as substrate preincubated with compound followed by substrate addition and measured after 90 mins in presence of ATP by ADP-Glo reagent based analysis
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 549.63, ALogP 3.67, HBA 9, HBD 0, PSA 81.31, QED 0.36
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2ccc3ncccc3c2)c1
InChIKey: BTBUTFQRVMXDKJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 321.34, ALogP 2.97, HBA 4, HBD 4, PSA 112.63, QED 0.26
Compound (SMILES): COc1ccc2c(c1)S/C(=C\c1ccc(C(=O)Nc3ccccc3N)cc1)C2=O
InChIKey: YYCYBNNSSJLEMA-MTJSOVHGSA-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 dark condition by fluorogenic assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 402.48, ALogP 4.86, HBA 5, HBD 2, PSA 81.42, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: QZLVNPZSUSCYGP-MYEMGHOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1702.94
Compound (SMILES): C#CCN1C(=O)S/C(=C\c2ccc(N3CCN(C4CCCCC4)CC3)cc2)C1=O
InChIKey: LEWZMWMNGABBJG-FXBPSFAMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine as substrate by fluorometric assay
Measurement: IC50 = 1431 nM (pChEMBL 5.840000152587891)
Descriptors: MW 409.56, ALogP 3.81, HBA 5, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCC2CCC(C)CC2)n1
InChIKey: NZGKDQLXADRFPU-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 329.45, ALogP 3.06, HBA 5, HBD 2, PSA 75.6, QED 0.88
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(C)=O)C2
InChIKey: ZADOZOULRZGFEU-YEWWUXTCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 3 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 315.37, ALogP 1.77, HBA 4, HBD 1, PSA 59, QED 0.8
Compound (SMILES): CCN1CN(CCOC)C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn21
InChIKey: XNCDMTUVLNSCCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 436.42, ALogP 0.78, HBA 7, HBD 2, PSA 104.11, QED 0.67
Compound (SMILES): O=C(c1ccc(F)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: TYXTVBAVZPPXPA-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.4, ALogP 5.35, HBA 4, HBD 2, PSA 57.53, QED 0.48
Compound (SMILES): O=C(N[C@@H]1C[C@H](c2ccccc2)CCNC1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: GJXNKYPNCLDGCK-GSDGAUQMSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 466.54, ALogP 2.86, HBA 4, HBD 3, PSA 100.19, QED 0.55
Compound (SMILES): CC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCC4)n3)cs2)c1
InChIKey: SLIYBRFTFVKLHK-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 438.56, ALogP 3.34, HBA 7, HBD 2, PSA 92.15, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1c(-c2ccccc2)sc2cc(O)ccc12
InChIKey: HKHKKZZFJJXUGK-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 364.85, ALogP 6.16, HBA 3, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-n4cc(CN5CCN(CCO)CC5)nn4)cc3OC)nc2N1C1CCCCC1
InChIKey: ZTOOASKZJJXJRC-AREMUKBSSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 604.76, ALogP 2.81, HBA 12, HBD 2, PSA 128.01, QED 0.35
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)NC3CC4(CCN(c5ccc(C#N)c(C(F)(F)F)c5)C4)C3)cc2)cc1F
InChIKey: HJFNDBFEFFWDPL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor W742L mutant (unknown origin) transfected in HEK293 cells co-transfected with ARR2PB-pGL-basic plasmid preincubated with compound for 30 mins followed by R1881 addition and measured after 24 hrs by Bright glo reagent based analysis
Measurement: IC50 = 116.4 nM (pChEMBL 6.929999828338623)
Descriptors: MW 518.51, ALogP 6.04, HBA 4, HBD 1, PSA 79.92, QED 0.43
Compound (SMILES): COc1cccc(CC(=O)N2CCC(NC(=O)NCc3ccc(OC(F)(F)F)cc3)CC2)c1
InChIKey: YQUWOBZGBLESCR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 465.47, ALogP 3.63, HBA 4, HBD 2, PSA 79.9, QED 0.65
Compound (SMILES): C[C@@H]1Cc2nc(NCc3ccc(C(F)(F)F)cc3)[nH]c(=O)c2CN1Cc1ccccc1O
InChIKey: ONRHEJMJVBUZRF-CQSZACIVSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 845.7 nM (pChEMBL 6.070000171661377)
Descriptors: MW 444.46, ALogP 4.05, HBA 5, HBD 3, PSA 81.25, QED 0.55
Compound (SMILES): CCN1CCN(C(=O)c2ccc(NC(=S)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: IEQOKPIXKFFXCX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 617.78, ALogP 2.8, HBA 10, HBD 2, PSA 111.22, QED 0.38
Compound (SMILES): CC[C@H](C)C[C@H](C)C(=O)O[C@]1(C)C(=O)c2c(cc(O)c3c2C[C@@H](O)C[C@H]3C)[C@@](C)(O)C1=O
InChIKey: LCCGEVUWWBLMGC-ITQLHNLBSA-N
Target: Triosephosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P60174
Assay: Inhibition of TPI1 (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 446.54, ALogP 3.15, HBA 7, HBD 3, PSA 121.13, QED 0.47
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CC4CC3CO4)cc2)ncc1Br
InChIKey: WPUABHBQHPDRNE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 509.36, ALogP 3.44, HBA 7, HBD 3, PSA 122.47, QED 0.47
Compound (SMILES): Cc1cc(-n2ncc3ccc(C#CCN(C)C)cc32)nc(N)n1
InChIKey: IYLXKSQGYQFXLD-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 306.37, ALogP 1.62, HBA 6, HBD 1, PSA 72.86, QED 0.73
Compound (SMILES): O=C(CCCCCCC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)NO
InChIKey: ZNECSSTUELAIMK-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic RHKK(Ac) as substrate
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 466.51, ALogP 1.95, HBA 7, HBD 3, PSA 120.44, QED 0.26
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)cc1
InChIKey: RMKANAWOTUCUIS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 409.41, ALogP 5.73, HBA 2, HBD 2, PSA 57.78, QED 0.45
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2ccccc2)CC1c1cnc2ccccc2c1
InChIKey: GDUDBESRSNDBOR-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 373.41, ALogP 3.78, HBA 4, HBD 1, PSA 82.86, QED 0.74
Compound (SMILES): CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CC1)[C@@H](CSCc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIKey: JVBFKVSPVBUPBJ-ZOAKZKCQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6His-tagged SARS-CoV-2 3CLpro using Dabcyl-KNSTLQSGLRKE-Edans as substrate preincubated for 60 mins followed by substrate addition by FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 617.77, ALogP 4.06, HBA 7, HBD 2, PSA 131.84, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(Cc3sc4c(c3C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)CCOC4)cc2)cc1
InChIKey: YUHPJLYKPDKGIM-IBGZPJMESA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.64, ALogP 6.28, HBA 5, HBD 2, PSA 84.86, QED 0.28
Compound (SMILES): O=C1CC(c2ccccc2)Cc2nc(Nc3ccc(Cl)cc3)ncc21
InChIKey: LUGOWYFSXMOOPM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 349.82, ALogP 4.79, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): COc1cc(COc2ccc3c(c2)c(=O)oc2cc(O)ccc23)cc(OC)c1
InChIKey: DREQPOFSDMWSIL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 378.38, ALogP 4.25, HBA 6, HBD 1, PSA 78.13, QED 0.41
Compound (SMILES): COc1cncc(-c2cnn(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)n2)c1
InChIKey: KPXCGVSPTVISRW-BDPMCISCSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.59, ALogP 2.94, HBA 9, HBD 1, PSA 90.1, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc3nc(-c4cccc(CNCCNC(C)=O)c4)[nH]c3c2C)cc1
InChIKey: TWJFBSKUGYKGBC-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 428.54, ALogP 4.44, HBA 4, HBD 3, PSA 79.04, QED 0.36
Compound (SMILES): COc1ccnc(S(=N)(=O)/C=C/c2ncccc2OC)c1
InChIKey: HDBXUFJTCUIKRB-RMKNXTFCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 305.36, ALogP 2.57, HBA 6, HBD 1, PSA 85.16, QED 0.92
Compound (SMILES): O=C(Nc1ccc(Cl)cc1F)NC1CCN(c2c(F)cc(N3CCCS3(=O)=O)cc2F)C1=O
InChIKey: GHEGFACWUUFSSE-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 receptor expressed in CHO cells assessed as forskolin/IBMX-induced intracellular cAMP level incubated for 30 mins by HTRF HiRange cAMP assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 502.9, ALogP 3.22, HBA 4, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): Cc1cccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)c1
InChIKey: VTZMUUVDRKGJPN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.48, ALogP 4.58, HBA 6, HBD 1, PSA 63.17, QED 0.54
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1c(-c2ccc(O)cc2)sc2ccccc12
InChIKey: HTZYRZQECOXVQX-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 364.85, ALogP 6.16, HBA 3, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccc(C)cc3)C2=O)cc1
InChIKey: ANJUMANYRARCQL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 398.46, ALogP 4.4, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OC.Cl
InChIKey: ODTBDNIYEJRTED-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 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 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 378.2, ALogP 4.29, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNCCC(=O)O
InChIKey: AZHYYWXSWIDDCF-PKTZIBPZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 474.56, ALogP 4.67, HBA 6, HBD 2, PSA 89.91, QED 0.44
Compound (SMILES): Cc1ccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)cc1C
InChIKey: SJPFMKYCGAAXGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 354.84, ALogP 3.95, HBA 4, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CCCCOc1ccc(C(=O)/C=C/c2cc(C(=O)O)ccc2O)cc1
InChIKey: JCYFDSOTXWSPEH-UXBLZVDNSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 340.38, ALogP 4.17, HBA 4, HBD 2, PSA 83.83, QED 0.43
Compound (SMILES): CN1CCC[C@@H](Nc2ccc(-c3ccc(C(F)(F)F)cc3O)nn2)C1
InChIKey: CDQFNDRUBJQABO-GFCCVEGCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 352.36, ALogP 3.37, HBA 5, HBD 2, PSA 61.28, QED 0.89
Compound (SMILES): COCCNc1nnc2c3ccc(-c4c(C)noc4C)cc3n(C(c3ccccc3)C3CCOCC3)c2n1
InChIKey: JYGIJWDAEJEIOA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 512.61, ALogP 5.33, HBA 9, HBD 1, PSA 100.12, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)NCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: KUUZIGILJVUNBX-IMUCOKTGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells assessed as inhibition of ant-CXCR4 PE-antibody binding to receptor preincubated with compound for 45 mins followed by anti-CXCR4 PE-antibody addition and measured after 30 mins by flow cytometry based competitive binding assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 989.11, ALogP -3.31, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): COC(=O)c1cccc(COc2cc([C@H]3C[C@@H]3c3cccc(-c4ccccc4)c3C)c(Cl)cc2CN[C@@H](C)C(=O)O)c1
InChIKey: HPXUJUBWVDUGAP-KBTGMKBMSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.11, ALogP 7.51, HBA 5, HBD 2, PSA 84.86, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: GRAZZJPDFPNKOA-FKBYEOEOSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 614.77, ALogP 1.45, HBA 8, HBD 7, PSA 222.25, QED 0.06
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3F)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: JMKFFZBSDAXBST-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam 1-hydroxylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 540.53, ALogP 5.53, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)NC2CC3(CCN(c4ccc(C#N)c(C(F)(F)F)c4)C3)C2)cn1
InChIKey: LHJZHCXHOPPJIQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wildtype androgen receptor (unknown origin) transfected in HEK293 cells co-transfected with pGL4.35 assessed as inhibition of DHT-induced activation preincubated with compound for 30 mins followed by DHT addition and measured after 24 hrs by Bright glo reagent based analysis
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 414.43, ALogP 4.07, HBA 4, HBD 1, PSA 69.02, QED 0.82
Compound (SMILES): CCCn1cc(-n2c(C)c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3cc(OC)ccc32)cn1
InChIKey: IPHAMWXJHDDHOS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 467.55, ALogP 3.45, HBA 7, HBD 2, PSA 121.24, QED 0.43
Compound (SMILES): O=C(c1ccccc1F)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: WKRKWVWOXGJDFF-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 364.4, ALogP 5.35, HBA 4, HBD 2, PSA 57.53, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NC[C@@H](F)[C@H](O)c1ccc(Cl)cc1
InChIKey: GPXNCTKGLKXRLY-DYESRHJHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human HT29-L23 cells assessed as decrease in MLKL phosphorylation preincubated for 30 mins followed by TNF-alpha/SMAC mimetic/Z-VAD addition measured after 6 hrs fluorescence based analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 471.89, ALogP 3.88, HBA 6, HBD 3, PSA 105.54, QED 0.4
Compound (SMILES): C[C@H](C(=O)Oc1ccc(Cl)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AZOQNERQPSFAOY-XJVXHTCLSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 520.07, ALogP 6.51, HBA 5, HBD 0, PSA 84.23, QED 0.34
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cc12
InChIKey: IONUCFKDGRMBLS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 486.76, ALogP 4.6, HBA 6, HBD 1, PSA 85.6, QED 0.43
Compound (SMILES): CN(C)CCc1c(Cl)[nH]c2ccccc12
InChIKey: ORJJCPQPVRBNLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 222.72, ALogP 2.93, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): Cc1oc(-c2cccc(OC(F)F)c2)cc1C(=O)Nc1nc(CN2CCOCC2)ns1
InChIKey: YRQQYWKDVIMVQV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.47, ALogP 3.79, HBA 8, HBD 1, PSA 89.72, QED 0.59
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(OCC(N)=O)cc1
InChIKey: WHHOJQNGWVLESW-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His-tagged SARS-CoV-2 papain-like protease (PLpro) incubated for 30 mins by FRET assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.45, ALogP 3.9, HBA 3, HBD 1, PSA 55.56, QED 0.7
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(Br)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: LZFSLTABYMZOPC-DHRITJCHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 531.4, ALogP 2.51, HBA 10, HBD 1, PSA 143.17, QED 0.29
Compound (SMILES): CC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(F)c(F)c1
InChIKey: YUVHHLPGJAVEQV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 514.5, ALogP 4.02, HBA 7, HBD 1, PSA 82.05, QED 0.48
Compound (SMILES): Cn1cnnc1C1CCN(c2c(C#N)cc(F)cc2-c2cnc3nn(C(C)(C)C)c(Cl)c3c2)CC1
InChIKey: JMYGZVZIHPDPBH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of QPCT (unknown origin) using 19QLLFNKTKSVEFTFC33 as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF/TOF analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 492.99, ALogP 5.03, HBA 8, HBD 0, PSA 88.45, QED 0.4
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CC5CC4CN5C)cc3)nc2n1-c1cccc(C2(O)COC2)n1
InChIKey: RADNTBYSQBJYNB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 526.6, ALogP 2.02, HBA 11, HBD 2, PSA 113.57, QED 0.35
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCC(=O)NO
InChIKey: VEXPYKNSFYOCRF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 391.47, ALogP 3.72, HBA 5, HBD 3, PSA 83.48, QED 0.31
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@H](CCc1ccccc1)c1cc(-c2ccc(Cl)cc2)ccc1O
InChIKey: NFKXBVRFXQWUDC-BOSLPAGOSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 491.08, ALogP 6.53, HBA 3, HBD 3, PSA 61.36, QED 0.34
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: SLC34A2-ROS1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1-SLC34A2 (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): O=C(O)CCNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: XSYUCZFYRAXOIR-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 346.34, ALogP 0.75, HBA 6, HBD 3, PSA 117.86, QED 0.68
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccn(-c3ccccn3)n2)c1
InChIKey: FVDWZMVGINUWHO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 414.47, ALogP 2.42, HBA 8, HBD 0, PSA 84.97, QED 0.5
Compound (SMILES): Cn1c(CCCCCCC(=O)NO)nc2ccc(N(CCCl)CCCl)cc21
InChIKey: APHWIQRVBXCQBA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 415.37, ALogP 3.86, HBA 5, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): COc1cc2c(cc1OCCCN1CCOCC1)c(=O)n(CCN(C)C)c1c3cc4c(cc3ccc21)OCO4
InChIKey: XCZOGZRBZDMDKV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 533.63, ALogP 3.71, HBA 9, HBD 0, PSA 74.63, QED 0.24
Compound (SMILES): CN(C)c1n/c(=N/CC2CCCO2)ss1
InChIKey: FTSHSSGRGVJHMB-NTMALXAHSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of N-terminal His-tagged human recombinant VISTA (1 to 161 residues) transfected in human Expi293 cells incubated for 60 mins by ELISA analysis
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 245.37, ALogP 1.35, HBA 6, HBD 0, PSA 37.72, QED 0.75
Compound (SMILES): COc1ccc(-c2cc3c(Sc4nnc(NC(=O)Nc5ccc(Cl)cc5)s4)ncnc3o2)cc1
InChIKey: DJDYIQOTVHRFBA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 510.99, ALogP 6.2, HBA 9, HBD 2, PSA 115.06, QED 0.2
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)CCN2CCC(NC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
InChIKey: JMPXRQADABODDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 43.63 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1112.17
Compound (SMILES): O=C(O)c1ccc(O)c(/C=C/C(=O)c2ccc3[nH]ccc3c2)c1
InChIKey: XMGKTAAEDLHRJO-GORDUTHDSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 307.31, ALogP 3.47, HBA 3, HBD 3, PSA 90.39, QED 0.51
Compound (SMILES): CC(C)CNC(=O)NC1CCN(CCc2ccc3c(c2)OCO3)CC1
InChIKey: OHKZMJBMBIFDGM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 1331 nM (pChEMBL 5.880000114440918)
Descriptors: MW 347.46, ALogP 2.38, HBA 4, HBD 2, PSA 62.83, QED 0.83
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCNCC2)CC1
InChIKey: FWMSQWKYWWGJGB-SAABIXHNSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 435.49, ALogP 4.42, HBA 6, HBD 4, PSA 82.1, QED 0.56
Compound (SMILES): Cc1ccc2oc(SCC(=O)Nc3ccc(C(=O)Nc4cccc(Cl)c4)cc3)nc2c1
InChIKey: HOROVSJUXMQCHP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 by ELISA method
Measurement: IC50 = 97.38 nM (pChEMBL 7.010000228881836)
Descriptors: MW 451.94, ALogP 5.77, HBA 5, HBD 2, PSA 84.23, QED 0.36
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4cnn5c4c(c3F)NC(=O)C5C)CC2)c(F)n1
InChIKey: LDFUBEDQIXYKAS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 455.47, ALogP 1.9, HBA 7, HBD 2, PSA 95.39, QED 0.58
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)c(C#N)c2)ncc1-c1cccnc1
InChIKey: YRJJMTKKMDMUMF-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation in cDNA preincubated with compound for 1 hr in presence of biotin-labeled dNTPs by ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 606.71, ALogP 5.18, HBA 10, HBD 1, PSA 148.13, QED 0.27
Compound (SMILES): O=C(NC1CN(c2ccccc2)C1)c1c(-c2ccc3ccccc3c2)nc2occn12
InChIKey: JAZKJFSPGVOWGB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 408.46, ALogP 4.37, HBA 5, HBD 1, PSA 62.78, QED 0.48
Compound (SMILES): COc1nc(NS(=O)(=O)c2c[nH]c(-c3ncccc3F)c2)nc(OC)c1OCC(F)F
InChIKey: LERJWSDXRGDIDY-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at untagged human GPR17S stably expressed in CHO-K1 cells assessed as inhibition of MDL29,951/IBMX-induced cAMP reduction preincubated for 5 mins followed by forskolin addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 459.41, ALogP 2.47, HBA 8, HBD 2, PSA 128.32, QED 0.5
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)nn2)[C@H]1O
InChIKey: VFFBEASJHXUACQ-IFLJBQAJSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to N-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 494.5, ALogP 0.51, HBA 10, HBD 4, PSA 156.03, QED 0.37
Compound (SMILES): O=C(Nc1nnc(C(F)(F)F)s1)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: FNSYGLIXOOZPQT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to LRRK2 (unknown origin) assessed as dissociation constant by F-NMR analysis
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.4, ALogP 4.66, HBA 6, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): Nc1cnccc1Nc1cnnc(-c2cc(Cl)ccc2F)c1
InChIKey: RHKDKFSIHYHRHX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 315.74, ALogP 3.66, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)c1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1
InChIKey: MHGAPOLYXQLOEW-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 337.36, ALogP 3.31, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc4c(c(N[C@H](CC(=O)NC)CC(C)C)n3)CCC(C)(C)C4)C2)C1
InChIKey: AELFPFVOWYGJLE-IBGZPJMESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant His-tagged GDP-bound human KRAS G12C/C118A mutant (1 to 169 residues) (unknown origin) extracted by Escherichia coli assessed as SOS1-catalyzed GDP-GTP exchange preincubated for 2 hrs followed by SOS1 and GTP addition for 30 mins and measured after 45 mins of GST-tagged c-RAF addition by luminescence based Alphascreen assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.67, ALogP 3.18, HBA 6, HBD 2, PSA 90.46, QED 0.55
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCOCCNC(=O)C3(C(=O)NCCOCCOCCNC(=O)CCN4CCC(NC(=O)c5cc(Cl)c(N)c6c5OCC6)CC4)CC3)CC2)c2c1CCO2
InChIKey: QIPAYQHAOXEPMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1090.12
Compound (SMILES): Cc1nc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: RKKPNZYFLFQMJO-NEWSRXKRSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 541, ALogP 6.15, HBA 7, HBD 3, PSA 143.65, QED 0.32
Compound (SMILES): O=C1CCCc2cc(C(=O)CSc3ncc(C(=O)O)c(=O)[nH]3)ccc2N1
InChIKey: VDRVNOFOZPGYCT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.39, ALogP 1.72, HBA 6, HBD 3, PSA 129.22, QED 0.41
Compound (SMILES): N#Cc1c(N)nc(SCCCSc2nc(N)c(C#N)c(-c3ccc(Br)cc3)n2)nc1-c1ccc(Br)cc1
InChIKey: JCTQOUSQMGESKO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 12190 nM (pChEMBL 4.909999847412109)
Descriptors: MW 654.42, ALogP 6.31, HBA 10, HBD 2, PSA 151.18, QED 0.13
Compound (SMILES): Cn1cc(-n2cc(C(=O)Nc3cccc(C(=O)O)c3)c3c4ccccc4n(C)c(=O)c32)cn1
InChIKey: RMVWXORDGGNWKK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 285.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 441.45, ALogP 3.17, HBA 7, HBD 2, PSA 111.15, QED 0.45
Compound (SMILES): Cc1cc(N2C[C@@H]3C[C@H]2CO3)nc(OCC(F)(F)F)c1C(=O)NCc1ccc(F)cc1
InChIKey: HSJCMJNYLVLHPV-HOTGVXAUSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 439.41, ALogP 3.38, HBA 5, HBD 1, PSA 63.69, QED 0.7
Compound (SMILES): COc1ccc(-c2ncn(S(=O)(=O)c3ccc(C(=O)N4CCN(c5ccccc5OC)CC4)cc3)n2)cc1
InChIKey: JBPJLEDVFPNXMX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 533.61, ALogP 3.16, HBA 9, HBD 0, PSA 106.86, QED 0.36
Compound (SMILES): CCN(CN=O)c1ccc(O)c(O)c1
InChIKey: SRJGQHWVCSQFPO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of wild type FLAG-tagged PTPN2 (unknown origin) extracted from Escherichia coli BL21 (DE3) by micro-plate reader assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 196.21, ALogP 1.65, HBA 5, HBD 2, PSA 73.13, QED 0.57
Compound (SMILES): O=C(CCSc1ccc(Cc2ccccc2)cn1)Nc1ccc(F)cc1
InChIKey: SVXYBVDNVQQFMQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 366.46, ALogP 4.93, HBA 3, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): C=CC(=O)O[C@H](C(=O)NCc1cccc(OC)c1OC)c1ccc([N+](=O)[O-])cc1
InChIKey: KRUSHXMEHBIKCV-IBGZPJMESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by luciferase reporter assay
Measurement: IC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 400.39, ALogP 2.7, HBA 7, HBD 1, PSA 117, QED 0.3
Compound (SMILES): O=C(CCSc1ccc(-c2ccc(F)cc2)cn1)Nc1ccccc1
InChIKey: GOKKTMYCWVRIQX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.43, ALogP 5.01, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(c5nnc(C)o5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: JLTQXONIAFXGAJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 568.64, ALogP 3.15, HBA 13, HBD 2, PSA 143.26, QED 0.27
Compound (SMILES): c1ccc(CCN(CCc2cccc3[nH]nnc23)CC2CCC2)cc1
InChIKey: ZLVTTWWALYHAJF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 334.47, ALogP 3.85, HBA 3, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(CC3CCCC3)CC2)CC1
InChIKey: UIHAZIPHVXFOCM-HCGLCNNCSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 517.64, ALogP 6.32, HBA 6, HBD 3, PSA 73.31, QED 0.4
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1ccccc1
InChIKey: HOMAEHYEVPQTAU-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 553.62, ALogP 4.36, HBA 9, HBD 1, PSA 115.77, QED 0.26