lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)COc1sc(S(C)(=O)=O)c2c1CC(F)(F)[C@H]2O
InChIKey: SYKGEFCMXVFQTL-VIFPVBQESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) assessed as as dissociation constant by ITC analysis
Measurement: Kd = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 340.41, ALogP 2.8, HBA 5, HBD 1, PSA 63.6, QED 0.92
Compound (SMILES): Cc1cc(C)n2c(=O)n(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)ncc12
InChIKey: PVBPOVZFQNCQGW-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 408.38, ALogP 2.89, HBA 6, HBD 1, PSA 77.63, QED 0.7
Compound (SMILES): Cc1cc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc2ccccc2c1O
InChIKey: UDSRIHQUIWJFIL-MRXNPFEDSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production preincubated for 1 hrs followed by ATP addition measured after 18 hrs
Measurement: IC50 = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 348.45, ALogP 3.82, HBA 5, HBD 2, PSA 61.28, QED 0.75
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCCN3Cc3ccc(F)cc3)cc2)cc1
InChIKey: MYUMSTXWLOXCNA-HKBQPEDESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 552.65, ALogP 5.52, HBA 5, HBD 3, PSA 96.69, QED 0.23
Compound (SMILES): COc1ccc(Cc2noc(=O)n2CC2CCC(F)(F)CC2)cc1
InChIKey: KCIMPNNGZAGARQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.35, ALogP 3.26, HBA 5, HBD 0, PSA 57.26, QED 0.84
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N(C)C)nc(Cl)nc32)[C@@H]1O
InChIKey: ODBDXFQGDOCNKR-RLDBSTLUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of soluble C-terminal 6His-tagged recombinant human CD73 (27 to 547 residues) expressed in CHO cells incubated for 1 hr by malachite green based spectrophotometer assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 545.94, ALogP 0.34, HBA 11, HBD 4, PSA 180.36, QED 0.16
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCCCCCCCCCO)ccc3C2=O)cc1OC
InChIKey: VFHJQZDHKUVCKJ-ITYLOYPMSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of pancreatic lipase (unknown origin) by spectrophotometeric analysis
Measurement: IC50 = 36660 nM (pChEMBL 4.440000057220459)
Descriptors: MW 454.56, ALogP 5.81, HBA 6, HBD 1, PSA 74.22, QED 0.29
Compound (SMILES): Nc1ccc(CNCC(O)Cn2c3ccccc3c3ccccc32)cc1
InChIKey: SUZMYIAPINYWJO-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 345.45, ALogP 3.53, HBA 4, HBD 3, PSA 63.21, QED 0.47
Compound (SMILES): CC(C)N(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIKey: ADTBZOLAEWCHRQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 372.47, ALogP 4.53, HBA 4, HBD 2, PSA 65.04, QED 0.52
Compound (SMILES): Fc1ccc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)c2cn[nH]c12
InChIKey: AFLVDEZAFQCNIY-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 6.009 nM (pChEMBL 8.220000267028809)
Descriptors: MW 430.49, ALogP 3.55, HBA 7, HBD 2, PSA 88.72, QED 0.41
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccccc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: PVYPDHWLPDKVGD-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 513.56, ALogP 3.63, HBA 9, HBD 2, PSA 137.49, QED 0.41
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2c(OC)ccc3scnc23)s1
InChIKey: LWSJNQLQPKRDBX-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 3.79, HBA 9, HBD 1, PSA 99.12, QED 0.53
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CCOCC3)c(F)c2)n1
InChIKey: VQSVVFXEZRYQGR-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 542.59, ALogP 3.06, HBA 9, HBD 2, PSA 145.29, QED 0.42
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)N4CCc5ncccc5C4)CC3)CC2)c1Cl
InChIKey: DRDNXPOWBJOJRJ-RZFKFIIISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 510.13, ALogP 5.14, HBA 4, HBD 1, PSA 51.71, QED 0.59
Compound (SMILES): CNc1cc[n+](CCNC(=O)c2ccn3c(-c4ccccc4OC)cnc3c2)cc1.O=C[O-]
InChIKey: ICTCGPXXBOVCCH-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.48, ALogP 2.77, HBA 5, HBD 2, PSA 71.54, QED 0.47
Compound (SMILES): Cc1c(OCCNCCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O
InChIKey: KNSMOAXIFSMQRE-HQWTYURQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 499.6, ALogP 5, HBA 4, HBD 3, PSA 77.59, QED 0.32
Compound (SMILES): COc1ccc2c(c1OC)c1c3c4c(cc5c(c42)OCO5)CCN3C(=O)C1=O
InChIKey: RTJHIRJIKJCFFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 15 min followed by substrate addition measured after 40 min by Ellman's method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 377.35, ALogP 2.82, HBA 6, HBD 0, PSA 74.3, QED 0.51
Compound (SMILES): c1ccc(Nc2ccc(OCCCN3CCC(c4ccncc4)CC3)cc2)cc1
InChIKey: WSCXJGNFPOLARW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 387.53, ALogP 5.47, HBA 4, HBD 1, PSA 37.39, QED 0.52
Compound (SMILES): C=CCNCC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1
InChIKey: JVYIBORKSLBZQA-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 376.91, ALogP 3.68, HBA 4, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): N#Cc1ccc(N(Cc2c(F)cc(O)cc2F)n2cnnc2)cc1
InChIKey: AYIWJBPBTYOIJV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 327.29, ALogP 2.6, HBA 6, HBD 1, PSA 77.97, QED 0.8
Compound (SMILES): Nc1ccccc1SCC1CCC(=O)NC1=O
InChIKey: DKCSWOFXOBEDFF-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 250.32, ALogP 1.41, HBA 4, HBD 2, PSA 72.19, QED 0.48
Compound (SMILES): NC(=O)C[C@@H](C#Cc1cccnn1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: GZPTWEABBIUVMB-QUCCMNQESA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 515.49, ALogP 1.81, HBA 6, HBD 2, PSA 127.51, QED 0.54
Compound (SMILES): O=c1cc(NCC2CN(CC3Cc4ccnc(Cl)c4C3)C2)c2cc(F)ccc2o1
InChIKey: HCXCXUYRFPJWRR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity incubated for 80 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.88, ALogP 3.74, HBA 5, HBD 1, PSA 58.37, QED 0.51
Compound (SMILES): COc1ccc(CNc2nc(NCCN)nc3c2cnn3C)cc1Cl
InChIKey: AWJRGJDWDSIBEM-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1659 nM (pChEMBL 5.78000020980835)
Descriptors: MW 361.84, ALogP 2.01, HBA 8, HBD 3, PSA 102.91, QED 0.59
Compound (SMILES): O=C1CCC(CS(=O)(=O)Cc2ccccc2)C(=O)N1
InChIKey: YSJXSITYLPIBLC-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 281.33, ALogP 0.65, HBA 4, HBD 1, PSA 80.31, QED 0.82
Compound (SMILES): CC1/C(=C\c2ccc(O)cc2O)C(=O)c2ccccc21
InChIKey: CDLBDJAKWMWXIO-OVCLIPMQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 266.3, ALogP 3.48, HBA 3, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): Cc1cc2ncc([C@@H](C)N3CCN(c4ccc(C#N)cn4)CC3)cc2[nH]c1=O
InChIKey: BJLCRTZDGCPMRR-OAHLLOKOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 4 hrs by fluorescent polarization assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 374.45, ALogP 2.38, HBA 6, HBD 1, PSA 88.91, QED 0.76
Compound (SMILES): CN(CC/C=C/c1ccccc1-c1ccc(Cl)cc1Cl)C(CCN)C(=O)NCc1ccccc1
InChIKey: MQYNXCWNQOZLMM-KPKJPENVSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 496.48, ALogP 6.03, HBA 3, HBD 2, PSA 58.36, QED 0.34
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2cccc(C)c2)o1
InChIKey: FERMUWWIMSGONW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 556.63, ALogP 4.39, HBA 10, HBD 3, PSA 155.12, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(N(Cc2ccccc2)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: ADISGBQVYFRLKB-ONTIZHBOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4452 nM (pChEMBL 5.349999904632568)
Descriptors: MW 488.64, ALogP 2.59, HBA 5, HBD 3, PSA 121.6, QED 0.37
Compound (SMILES): Cn1nc(N2CCC(=O)NC2=O)c2cccc(N)c21
InChIKey: XAGXGPHFKRSBII-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.27, ALogP 0.6, HBA 5, HBD 2, PSA 93.25, QED 0.73
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5ccc(Cl)cc5)c4)c3c2)c1
InChIKey: QGIFTGQPKCTJNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 535.99, ALogP 6.13, HBA 5, HBD 3, PSA 116.84, QED 0.25
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(-c3cn(CC(=O)Nc4ccc(C(F)(F)F)cc4)nn3)cc2)nc2ccsc12
InChIKey: FLCFJWNITSMHFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase incubated for 1 hrs in presence of biotin-labeled dNTPs by ELISA assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 640.65, ALogP 7.63, HBA 10, HBD 2, PSA 130.64, QED 0.17
Compound (SMILES): Cc1[nH]c2ccc(CNC(=O)N3CC4(CC(=O)c5ccccc5O4)C3)cc2c1Cl
InChIKey: WLAZGVCFPDVERW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 409.87, ALogP 4.06, HBA 3, HBD 2, PSA 74.43, QED 0.67
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cnc2ccccc2c1
InChIKey: DGPVJDIRITUFHY-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 427.55, ALogP 4.48, HBA 5, HBD 2, PSA 71.32, QED 0.46
Compound (SMILES): CC(C)c1cc(N[C@H]2CC[C@H](O)C2)n2nccc2n1
InChIKey: RMXCSUJEPVYRRE-QWRGUYRKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 260.34, ALogP 2.18, HBA 5, HBD 2, PSA 62.45, QED 0.89
Compound (SMILES): Cc1c2cc(cc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: PWRMINAVABZMME-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 103.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 625.05, ALogP 6.83, HBA 6, HBD 3, PSA 109.65, QED 0.21
Compound (SMILES): CC(=O)N(CC(C)N1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: LSLJXIALDROSIQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.46, ALogP 2.65, HBA 4, HBD 0, PSA 39.68, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)NC(=O)c2cc3cc(Oc4ccc(Cl)c(Cl)c4)ccc3n2C)cc1
InChIKey: ZTVDUWIAZWYTCP-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 547.42, ALogP 5.57, HBA 7, HBD 1, PSA 103.7, QED 0.3
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(CN4CCOCC4)c(F)c3)c2)cc1
InChIKey: DJRCBYBPZVBXTG-RMKNXTFCSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 488.56, ALogP 4.66, HBA 4, HBD 2, PSA 78.87, QED 0.45
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1ccc(CN(C(=O)N2CC[N+](CCCc3ccccc3)(Cc3ccc(Cl)c(Cl)c3)CC2)c2ccc(F)cc2)o1.[I-]
InChIKey: DORTYBFHUKGVCO-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human glutathione reductase expressed in Escherichia coli cells using trypanothione as substrate preincubated for 3 mins followed NADPH addition by spectrophotometric analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 746.71, ALogP 8.93, HBA 3, HBD 1, PSA 65.79, QED 0.12
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)n5)cc24)CCCCCC3)C1
InChIKey: BUXIIMOXKODZTE-FYZYNONXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 456.59, ALogP 4.24, HBA 6, HBD 2, PSA 97.03, QED 0.61
Compound (SMILES): COc1ccccc1NC(=O)N[C@@H]1CCN(c2ccc(S(N)(=O)=O)cn2)C1
InChIKey: LKDHHNQNIRYCTL-GFCCVEGCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 287.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 391.45, ALogP 1.14, HBA 6, HBD 3, PSA 126.65, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)NCCc1ccc2cc[nH]c2c1
InChIKey: WWJTVKGKEVVYDH-VZVHPENPSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 513.68, ALogP 2.08, HBA 5, HBD 5, PSA 140.55, QED 0.3
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: HZDOHYKYGNRPGO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 594.03, ALogP 5.75, HBA 9, HBD 4, PSA 134.67, QED 0.18
Compound (SMILES): CCOC(=O)COC(=O)Nc1c(CC)cccc1CC
InChIKey: CGMLAZCSIUYTBW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 279.34, ALogP 2.92, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): COc1cn([C@@H](C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: QGNJMTPKSKWTBQ-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 545.36, ALogP 3.85, HBA 8, HBD 2, PSA 134.13, QED 0.36
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccc(Br)cc1)CSC2)c1cccc2ccccc12
InChIKey: RMOCJCMFWGWIHA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 450.36, ALogP 5.79, HBA 4, HBD 1, PSA 46.92, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)COC3)c(F)c2)c1
InChIKey: NKRVJUYNEGVFBB-FIBGUPNXSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH by colorimetric assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 375.33, ALogP 2.99, HBA 4, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3cccc(OC)c3)nc2C)ccc1OC
InChIKey: YJYZFXVVTBWQMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human recombinant GST tagged P14KIII beta incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 503.65, ALogP 4.35, HBA 7, HBD 1, PSA 97.83, QED 0.44
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccc5c(c4)B(O)OC5)nn3)cc2o1
InChIKey: WHCLZRQHEBAUHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 374.8 nM (pChEMBL 6.429999828338623)
Descriptors: MW 375.15
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2ncc3cccn3c2=O)cc1
InChIKey: QEEAKJGHVJCSAN-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 310.36, ALogP 1.68, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCc4sccc4C3)cc2)[C@H]1NC(C)=O
InChIKey: UXYAEZSYPWDPOF-ZWEKWIFMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 511.69, ALogP 4.26, HBA 6, HBD 3, PSA 90.9, QED 0.44
Compound (SMILES): CC(C)c1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccncc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: KGPHGVIXRRIDDR-MJTLHZCXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Induction of androgen receptor degradation in human LNCaP cells incubated for 24 hrs by ELISA
Measurement: EC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 484.69, ALogP 6.61, HBA 4, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: QADWOQNBAWGKEG-QCUYGVNKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 413.44, ALogP -0.3, HBA 10, HBD 4, PSA 153.34, QED 0.45
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCCN3C(=O)c3ccccc3)cc2)cc1
InChIKey: LDJULNUAVAMRQL-PMERELPUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged human recombinant full length HDAC6 expressed in baculovirus expression system using Boc-Lys(Ac)-AMC as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.64, ALogP 5.02, HBA 5, HBD 3, PSA 113.76, QED 0.25
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2cc(C#N)ccc21
InChIKey: XFGAEPAEOOTMIR-UHFFFAOYSA-N
Target: Diacylglycerol kinase zeta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13574
Assay: Inhibition of human DGK zeta using 1, 2-Dilauroyl-sn-glycerol as substrate by ADP-Glo kinase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 515.52, ALogP 4.51, HBA 7, HBD 0, PSA 95.41, QED 0.29
Compound (SMILES): Cc1cc(OCc2nnc(SC3CCNCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: JPNVZQCKXOPRQH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as accumulation of Ub-GFP incubated for 6 hrs by confocal microscopic analysis
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 535.7, ALogP 4.46, HBA 9, HBD 1, PSA 99, QED 0.35
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(C(C)=O)CC3)nc2N1C1CCCC1
InChIKey: MQTVRTKADRPRCF-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 217.6 nM (pChEMBL 6.659999847412109)
Descriptors: MW 590.73, ALogP 2.79, HBA 9, HBD 1, PSA 114.45, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Nc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)cc1
InChIKey: UTMDGFZKEHAVHF-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 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 24 hrs followed by substrate addition and measured after 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 465.24, ALogP 3.87, HBA 7, HBD 4, PSA 133.9, QED 0.19
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1ccccc1
InChIKey: QDCZHRQYLSTDNY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of PI3KC2beta (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 417.49, ALogP 3.16, HBA 7, HBD 1, PSA 89.77, QED 0.37
Compound (SMILES): COC1Cc2ccccc2C2(CCC(N(C)CC3CCCCC3)CC2)O1
InChIKey: MBRMOGQHSBUGKH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to S2R (unknown origin)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 357.54, ALogP 4.88, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): COC(=O)c1n[nH]c(N)n1
InChIKey: OSZNPKRMPBUQLB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 142.12, ALogP -0.83, HBA 5, HBD 2, PSA 93.89, QED 0.5
Compound (SMILES): O=C1C=C(SC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)c2c(O)cccc21
InChIKey: OYZYBTJBPXQHRD-GAEMCWFSSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 368.36, ALogP -0.81, HBA 9, HBD 5, PSA 144.52, QED 0.46
Compound (SMILES): N#Cc1ccc(Oc2ccccc2NCc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: CGHRWONTUMYLMZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human recombinant Cav3.2 alpha1 subunit expressed in HEK293T cells assessed as inhibition of calcium influx measured for 300 secs by FLIPR assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 441.58, ALogP 6.22, HBA 5, HBD 1, PSA 57.52, QED 0.38
Compound (SMILES): NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc2oc(-c3cccc(F)c3)cc2c1
InChIKey: GQVNWTCXXSFTHG-IRXDYDNUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 356.37, ALogP 3.64, HBA 3, HBD 1, PSA 59.47, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(Nc4ccccc4C(=O)NN)n3)cc2F)CC1
InChIKey: BBFOVFFAPNQASY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 40 mins by radiometric kinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.49, ALogP 2.6, HBA 8, HBD 4, PSA 111.44, QED 0.26
Compound (SMILES): Cc1[nH]nc(-c2ccccc2)c1-c1ccc(N2CCC3(CCOCC3)C2)cc1
InChIKey: GDLATBYQGNYBQC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.5, ALogP 5.06, HBA 3, HBD 1, PSA 41.15, QED 0.7
Compound (SMILES): COc1cccc(F)c1CCC1CN(C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)C1
InChIKey: NAOKHFGTBXAYLH-AEFFLSMTSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Binding affinity to full-length mouse N-terminal His6-tagged TEV-MAGL assessed as dissociation constant by SPR analysis
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 391.44, ALogP 1.41, HBA 4, HBD 1, PSA 71.11, QED 0.84
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cc(C(=O)c2ccccc2)c[nH]1
InChIKey: IARKTIIMKCSZKS-NDENLUEZSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human KAT3B (1287 to 1673 residues) using histone H3 peptide and [3H]-acetyl-coA as substrates incubated for 1 hrs by liquid scintillation counter analysis
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 399.41, ALogP 3.75, HBA 4, HBD 2, PSA 102.83, QED 0.5
Compound (SMILES): CC1(C)CCN(Cc2ccc3nc(Cn4cc(-c5cc(Br)cc6[nH]ncc56)nn4)cn3c2)CC1
InChIKey: RXIOMUYKKTZDFQ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 7.898 nM (pChEMBL 8.100000381469727)
Descriptors: MW 519.45, ALogP 4.9, HBA 7, HBD 1, PSA 79.93, QED 0.36
Compound (SMILES): Cn1nc(C(=O)NCCN2CCCCC2)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: DIPUYKXKLNEZCY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4/beta2 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release incubated for 15 mins by FLIPR analysis
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 380.41, ALogP 3.32, HBA 4, HBD 1, PSA 50.16, QED 0.87
Compound (SMILES): O=C1NC(N[C@@H](CO)CC2CCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: FEZCHKAGMYXVNX-QVYJARAXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.26, HBA 6, HBD 3, PSA 86.61, QED 0.72
Compound (SMILES): COCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: XSWACPNCFYQEES-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in HEK293 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 437.58, ALogP 4.1, HBA 5, HBD 0, PSA 45.25, QED 0.65
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1
InChIKey: QMRCMLLPHWTUFS-SUHOFRIBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of mouse Galectin-3
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 565.99, ALogP 2.83, HBA 10, HBD 2, PSA 122.83, QED 0.34
Compound (SMILES): COC1CCN(c2cc(C(=O)NS(C)(=O)=O)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1
InChIKey: NRQGRQPZOTWRKQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days in presence of compound 5 followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 483.59, ALogP 2.99, HBA 8, HBD 1, PSA 106.42, QED 0.57
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc(CN)c5)cc4n3)cc2)CC1
InChIKey: KGWVOQVSHXVCHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 423.56, ALogP 5.31, HBA 5, HBD 2, PSA 67.07, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)sc1nnc(O)n12
InChIKey: LDFJZWIJMDJOBU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.24, ALogP 1.96, HBA 5, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Nc1nc(NCCCNC(=S)NCCC(=O)O)nc(Nc2ccccc2Cl)n1)c1ccccc1
InChIKey: UMBQOZIRAIFTNR-JOCHJYFZSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 21527.82 nM (pChEMBL 4.670000076293945)
Descriptors: MW 615.16, ALogP 4.5, HBA 10, HBD 6, PSA 162.42, QED 0.09
Compound (SMILES): COc1ccc(F)cc1CNc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: LTWAXJLWLJHTPV-WQRHYEAKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 363.39, ALogP 4.27, HBA 3, HBD 3, PSA 66.15, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)c(C(N)=O)c3nccn23)ccc1Cl
InChIKey: PEQOEXINFLDKTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP-70 (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 547.02, ALogP 3.8, HBA 9, HBD 4, PSA 138.91, QED 0.23
Compound (SMILES): CCCCOc1ccc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YFCOFTLHQOGHBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 333.6 nM (pChEMBL 6.480000019073486)
Descriptors: MW 556.67, ALogP 3.24, HBA 7, HBD 3, PSA 161.89, QED 0.32
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCC(C(=O)NC(CO)(CO)CO)C4)cc1F)(C3)C2
InChIKey: AQLBABMQVSJYMY-GXHZWTQJSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 560.71, ALogP 2.74, HBA 6, HBD 6, PSA 134.16, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(N[C@H]4C[C@@H](O)C4)c23)ccc1N(C)CCN(C)C
InChIKey: MINQSXMWMZOXDU-SZPZYZBQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 526.64, ALogP 4.61, HBA 8, HBD 3, PSA 106.76, QED 0.26
Compound (SMILES): CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(COCCn1cc(-c2cccc(-c3noc(=O)[nH]3)c2)c2c(N)ncnc21)N[C@@H](Cc1ccccc1)C(=O)OC(C)C
InChIKey: LHRJSELQNIMKFQ-HEVIKAOCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of human D1 receptor expressed in HEK293 cells assessed as cyclic AMP accumulation incubated for 1 hr in presence of dopamine by HTR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 810.85, ALogP 5.5, HBA 13, HBD 4, PSA 218.58, QED 0.05
Compound (SMILES): CC(=O)c1ccc(C(=O)N2CCC(NC(=O)c3nc(-n4cncn4)c4ccccc4n3)CC2)cc1
InChIKey: KSJLMFWBUAALRS-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Inhibition of Candida albicans ATCC SC5314 CYP51 using lanosterol as substrate incubated for 30 mins by HPLC assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 469.51, ALogP 2.45, HBA 8, HBD 1, PSA 122.97, QED 0.45
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc(C(N)=O)cc5)c4)C3)c2)CC1
InChIKey: KDJWESNUVQMZGH-DEOSSOPVSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Binding affinity to N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 526.64, ALogP 3.09, HBA 6, HBD 2, PSA 111.87, QED 0.51
Compound (SMILES): Cn1ncc2c(NCC(C)(C)C)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: BJGTWZRJCQCKJL-HNNXBMFYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 353.47, ALogP 2.93, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): Oc1ccc(-c2ccc(O)c(O)c2)cc1
InChIKey: CNIACUISPHFTGQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL cells using arachidonic acid as substrate preincubated with compound for 15 mins followed by A23187 and substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 202.21, ALogP 2.47, HBA 3, HBD 3, PSA 60.69, QED 0.62
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JBWDTSLHUJHODF-DVTVXSLWSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: HNOMNRPFYKBKSE-ZPJHLRTLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 3436.96
Compound (SMILES): Cc1cc(COc2ccc(C)c3c2CCC3)ccc1CC(=O)O
InChIKey: SUCQUJDMMPJBQZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human GAL4-fused RXRbeta LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 4, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(Br)cc3cccnc23)cn1
InChIKey: NBFXJCBXDMGTPK-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 485.43, ALogP 4.96, HBA 6, HBD 2, PSA 83.04, QED 0.42
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3[nH]c(-c4cc(C)n(-c5cccc(C(=O)N6CCOCC6)c5)c4C)nc23)C1
InChIKey: KRRAGOABOIDARO-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 656.61, ALogP 4.1, HBA 8, HBD 2, PSA 125.45, QED 0.31
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2ncc3c(C)cc(C)n3c2=O)cc1
InChIKey: VLOQTLGXLCHMFH-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 354.41, ALogP 2, HBA 6, HBD 1, PSA 77.63, QED 0.76
Compound (SMILES): C[C@](O)(Cn1c2ccccc2c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: WPIAWHXMDYEOKF-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.86, ALogP 4.85, HBA 4, HBD 2, PSA 78.05, QED 0.49
Compound (SMILES): Cc1cc2ncnc(NC(C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)c2s1
InChIKey: XATDOVLAKNAJIU-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55