lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: MBFRPRCYZAVISU-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of GST-tagged human GST-tagged CDK7/CycH/MAT1 (04 to 108 residues) using kinase tracer 236 probe incubated for 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.51, ALogP 2.62, HBA 7, HBD 1, PSA 103.91, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cccc(-n2cc(Cn3ccc(=O)[nH]c3=O)nn2)c1
InChIKey: GCKHOBJYZJZSLT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 460.3 nM (pChEMBL 6.340000152587891)
Descriptors: MW 348.34, ALogP -1.19, HBA 8, HBD 2, PSA 145.73, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NC[C@H](O)CO
InChIKey: SQWPYMHLYZKCEN-MBSDFSHPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 540.64, ALogP 2.03, HBA 8, HBD 5, PSA 157.55, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=O)/C=C/c3ccccc3)cc2)cc1
InChIKey: LKIBLRWGJSMZPW-OVCLIPMQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 1006 nM (pChEMBL 6)
Descriptors: MW 471.44
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccsc5)cc4c32)ccc1C
InChIKey: FJNULDLUBJRUJN-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant full length His-tagged human BMX expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 437.52, ALogP 5.7, HBA 5, HBD 1, PSA 63.99, QED 0.29
Compound (SMILES): C/C=C/c1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OCCCN4CCOCC4)cc23)cc1
InChIKey: BAILKEZVTQZRCF-GORDUTHDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human C-terminal His-tagged EGFR (1 to 645 residues) expressed in HEK293 cells by ELISA
Measurement: IC50 = 20.72 nM (pChEMBL 7.679999828338623)
Descriptors: MW 547.7, ALogP 4.61, HBA 9, HBD 1, PSA 81.21, QED 0.31
Compound (SMILES): O=C(O)C[C@]1(CC(F)(F)F)CCc2cc(-c3cnc(NC(=O)Nc4ccc(F)c(F)c4)cn3)ccc2C1=O
InChIKey: OTKTZEZTFCAULO-DEOSSOPVSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin) by QPatch assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.44, ALogP 5.61, HBA 5, HBD 3, PSA 121.28, QED 0.35
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.Cl
InChIKey: IXCSTYGAWVVVNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 164.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 343.45, ALogP -0.42, HBA 6, HBD 2, PSA 82.11, QED 0.7
Compound (SMILES): C#CCN(CC#N)CCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: ZKJXHUSCJMIHGM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.47, ALogP 0.97, HBA 7, HBD 2, PSA 94.69, QED 0.4
Compound (SMILES): CC(C)N(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: MOEVWTMNJQTKGX-RDGATRHJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.62, ALogP 3.29, HBA 5, HBD 2, PSA 43.43, QED 0.78
Compound (SMILES): C=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(C)=O)[C@H](O)C(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)O[C@H](C(C)C)[C@H](NC(C)=O)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: XJZZLJBNEVIWCM-CKGACGKLSA-N
Target: Guanine nucleotide-binding protein subunit alpha-11 (SINGLE PROTEIN), Homo sapiens
UniProt: P29992
Assay: Inhibition of recombinant human Gq/11 coupled N-terminal 3His-tagged M1 receptor expressed in CHOK1 cells assessed as reduction in carbachol-induced IP1 accumulation pretreated for 1 hr followed by carbachol addition and subsequent incubation for 1 hr at 37 degC measured after 15 mins at room temperature by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 988.15, ALogP -0.01, HBA 15, HBD 5, PSA 285.69, QED 0.1
Compound (SMILES): Cn1nc(Cc2ccccc2)c2c(=O)oc3ccccc3c21
InChIKey: KAGRONOWGSTYGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 342.9 nM (pChEMBL 6.460000038146973)
Descriptors: MW 290.32, ALogP 3.27, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc2c3ccc(F)cc3c(=O)n(C)c12
InChIKey: XDFUKFMDLRMNOJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human GAL4N-fused LXRalpha LBD expressed in HEK293 cells assessed as reduction in T0901317-induced transactivation activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.29, ALogP 4.45, HBA 3, HBD 1, PSA 42.23, QED 0.48
Compound (SMILES): Cc1ccc(CSC2=N/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)C(=O)N2)cc1
InChIKey: SNFXWOMCGKMJBQ-UCQKPKSFSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at recombinant human GPR55 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.98, ALogP 5.99, HBA 4, HBD 1, PSA 50.69, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: AVTRWXCLWDQMCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.2, ALogP 1.11, HBA 4, HBD 1, PSA 89.7, QED 0.87
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCC1CCC1)C(=O)O
InChIKey: VXGQJPIRSUOSOK-BQBZGAKWSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 217.22, ALogP -0.33, HBA 4, HBD 3, PSA 109.85, QED 0.56
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2cc(F)c(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: LIZMNDGATWWSLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-tagged PI3Kalpha PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 602.71, ALogP 3.59, HBA 9, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): Cc1cnc(Nc2cc(N3C[C@@H](C)N[C@@H](C)C3)cc(S(C)(=O)=O)c2)nc1Nc1cccc(CO)c1
InChIKey: FQYCDBIRUYJZLI-HDICACEKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosphorylation after 1 hr by ELISA
Measurement: EC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 496.64, ALogP 3.35, HBA 9, HBD 4, PSA 119.48, QED 0.39
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)c1
InChIKey: UASKPELCJPQDEL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant CDK2/cyclin A (unknown origin) using MAHHRSPRKRAKKK as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 386.85, ALogP 5.17, HBA 5, HBD 2, PSA 90.28, QED 0.5
Compound (SMILES): CC(C)[C@H](N)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: CWGQZOZRIOMZFO-LLVKDONJSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 321.3
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@@H]1COC(=O)/C1=C/C[C@@H]1[C@]2(CC[C@H]3[C@@]1(C)CCC(=O)[C@@]3(C)CO)CO2
InChIKey: BWSROLQPRWNMCH-SFQQMKOASA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human HeLa cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 478.7
Compound (SMILES): Cc1ccccc1N1CCN=C1c1ccc(S(N)(=O)=O)cc1
InChIKey: TYDGOTHRQPCXRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 315.4, ALogP 1.91, HBA 4, HBD 1, PSA 75.76, QED 0.94
Compound (SMILES): CC[C@H](C)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: VTNRKBDEFHTOLI-IUEZVBNUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OXTR expressed in CHOK1 cells assessed as oxytocin-induced beta-arrestin recruitment pre-incubated for 30 mins before oxytocin stimulation for 90 or 180 mins by chemiluminescence method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 756.94, ALogP 1.11, HBA 9, HBD 3, PSA 185.97, QED 0.2
Compound (SMILES): COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3ccco3)c1)cn2C(C)=O
InChIKey: KOIBWAYWUHFAPT-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged TAF-1 (R1377 to D1503 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.41, ALogP 4.52, HBA 6, HBD 2, PSA 110.77, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccco3)nn2)cc1
InChIKey: OCEBKVSIGPPSFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 217.3 nM (pChEMBL 6.659999847412109)
Descriptors: MW 318.31, ALogP 0.74, HBA 7, HBD 1, PSA 121.08, QED 0.71
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(OCc3cccc(F)c3)c(Br)c1)C1=C(CCCC1=O)N2
InChIKey: LBGBZNIPLODINR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.38, ALogP 5.87, HBA 4, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC[C@H]2C)CN1
InChIKey: YCXOHEXZVKOGEV-DNRQZRRGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP (unknown origin)
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 539.7, ALogP 2.31, HBA 7, HBD 2, PSA 81.17, QED 0.56
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN3CCC[C@H]3C2)CN1)[C@H]1CCCc2cccnc21
InChIKey: QQPRUHDPQBQAIQ-UMFSSWHCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.63, ALogP 3.39, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc2ccc(Cl)cc2)c1
InChIKey: XFNZYXKVDFJAFI-INIZCTEOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to soluble alpha5beta1 integrin (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 474.91, ALogP 0.65, HBA 5, HBD 7, PSA 186.5, QED 0.19
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: PUMWMJFQZZVYPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 375.41, ALogP -0.59, HBA 8, HBD 3, PSA 158.88, QED 0.52
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cccc(F)c5O)c34)n(-c3ccccc3)c(=O)c12
InChIKey: XSYSZSQGLRMKHF-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110gamma using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 495.52, ALogP 4.75, HBA 8, HBD 3, PSA 113.13, QED 0.32
Compound (SMILES): CC1(c2ccc(Cl)cc2)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O.Cl
InChIKey: GKYUYTZDIJOGKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 1285 nM (pChEMBL 5.889999866485596)
Descriptors: MW 467.96, ALogP 2.16, HBA 6, HBD 2, PSA 99.91, QED 0.63
Compound (SMILES): Nc1cccc(Nc2nc3ccccc3nc2C(=O)[O-])c1.[K+]
InChIKey: CUEALKAWATXLFP-UHFFFAOYSA-M
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/CyclinA using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.29, ALogP 2.65, HBA 5, HBD 3, PSA 101.13, QED 0.64
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)c1
InChIKey: BKVJIBAADPVALB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant SRC (unknown origin) using polyE4Y as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 352.4, ALogP 4.51, HBA 5, HBD 2, PSA 90.28, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)B(O)OC2
InChIKey: NJJXBQAWUZTEGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 302.53
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)cc1
InChIKey: SCFBGVNONQUTPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 697.4 nM (pChEMBL 6.159999847412109)
Descriptors: MW 730.68
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Nc3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: ZRVDQAWETVMTBF-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 138.23 nM (pChEMBL 6.860000133514404)
Descriptors: MW 465.59, ALogP 4.38, HBA 5, HBD 4, PSA 99.69, QED 0.39
Compound (SMILES): C#CCNCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: LVRTVCFAWJLSPS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 5236 nM (pChEMBL 5.28000020980835)
Descriptors: MW 315.41, ALogP 0.69, HBA 6, HBD 3, PSA 79.69, QED 0.41
Compound (SMILES): Cn1c(-c2ccc(O)cc2)nc2c(NC3CCCC3)ncnc21
InChIKey: OKFLBAVQKOJGFD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 309.37, ALogP 3.09, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)CC1
InChIKey: QAGWEHWRYBCHRQ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: TBD: TBD
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 365.48, ALogP 3.13, HBA 4, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1
InChIKey: VULGUOVYKQGGKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 422.92, ALogP 3.93, HBA 6, HBD 2, PSA 101.05, QED 0.61
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2cc(-c3ccccc3)nc(N)n2)c1
InChIKey: FDKDOHYGEOEKBT-SFHVURJKSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Displacement of IK-698 from Escherichia coli LeuRS by isothermal titration calorimetric calorimetry
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 439.54, ALogP 2.57, HBA 7, HBD 3, PSA 141.06, QED 0.51
Compound (SMILES): O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)c1ccccn1
InChIKey: IFHBPTUQPBCQRT-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 pretreated for 15 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.35, ALogP 3.58, HBA 4, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)C3)CC1
InChIKey: VPVXEPWFTGBGGT-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125I]-iodoaminopotentidine from human histamine H2 receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1099 nM (pChEMBL 5.960000038146973)
Descriptors: MW 437.54, ALogP 3.41, HBA 6, HBD 0, PSA 62.32, QED 0.62
Compound (SMILES): Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc2c1[nH]c(=O)c1ccccc12
InChIKey: ZJIJGQSUYGWVGU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human RORgamma1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.27, ALogP 4.3, HBA 2, HBD 2, PSA 53.09, QED 0.49
Compound (SMILES): CSC1=N/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)C(=O)N1C
InChIKey: QDRIEIXVKFKNBJ-BOPFTXTBSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at recombinant human GPR55 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.88, ALogP 4.45, HBA 4, HBD 0, PSA 41.9, QED 0.74
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1
InChIKey: WVNMCWQJUJCKNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 6 (21 to 290 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 387.93, ALogP 3.26, HBA 4, HBD 3, PSA 101.29, QED 0.62
Compound (SMILES): C#CCN(CCC)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: YOAVJTVQKGOTMM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.49, ALogP 1.81, HBA 6, HBD 2, PSA 70.9, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CC(O)CBr)cc1
InChIKey: DWULTEDLARRCDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 373.13
Compound (SMILES): CCN1CCN(c2nc(C)nc3oc(-c4ccccc4Cl)nc23)CC1
InChIKey: XWYLNWVTWBTYTQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Neutral antagonist activity at human CB2 assessed as restoration of forskolin-induced cAMP formation preincubated for 15 mins followed by forskolin addition for 30 mins measured after 1 hr by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 357.85, ALogP 3.39, HBA 6, HBD 0, PSA 58.29, QED 0.72
Compound (SMILES): COc1ncccc1CN[C@@H]1[C@H]2Cc3ccccc3[C@H]21.Cl
InChIKey: YFQQZGBDJKZUTB-FUQNERGOSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of human full length LSD2 using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 2.52, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CC[C@H]1CCCNC1)[C@H]1CCCc3cccnc31)C2
InChIKey: YPLCBNLGVGQEFT-ZPZUNKDASA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor (unknown origin)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 404.6, ALogP 3.87, HBA 4, HBD 2, PSA 40.19, QED 0.77
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: PZOTXFWHDNDOQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 449.57, ALogP 1.43, HBA 6, HBD 4, PSA 130.75, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](O)C(C)C
InChIKey: JQMRBQCVOQBYQU-BANKALSUSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human CXCR7 expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment by chemiluminescence method
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 742.92, ALogP 0.72, HBA 9, HBD 3, PSA 185.97, QED 0.21
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)c3cnccc3N)cc2c1
InChIKey: JEKKOJCVVWFSED-GMAHTHKFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 425.49, ALogP 3.28, HBA 4, HBD 4, PSA 112.9, QED 0.4
Compound (SMILES): CCCn1c(-c2ccccc2)nc2c(NC3CCOC3)ncnc21
InChIKey: DKBVGCBQEPRZDO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 323.4, ALogP 3.1, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Cl)cc1Cl
InChIKey: UISZEPPPNAJTCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant C-terminal His6-tagged full-length human carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.16, ALogP 0.36, HBA 4, HBD 3, PSA 109.49, QED 0.75
Compound (SMILES): Cc1ccncc1-c1ccc(CN)o1.Cl.Cl
InChIKey: NYFSUUCVQJLVSH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 188.23, ALogP 2.11, HBA 3, HBD 1, PSA 52.05, QED 0.78
Compound (SMILES): COc1cc2ccn(CCCCOc3cccc(NC(=O)CCCCCCC(=O)NO)c3)c2c(OC)c1OC
InChIKey: TWIPDOQQXDCJOF-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST/C-terminal His-tagged recombinant human HDAC4 (648 to 1057 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.65, ALogP 5.31, HBA 8, HBD 3, PSA 120.28, QED 0.12
Compound (SMILES): COc1ccncc1-c1ccc(CN)s1.Cl.Cl
InChIKey: USNIXZKOXXTWET-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 220.3, ALogP 2.28, HBA 4, HBD 1, PSA 48.14, QED 0.86
Compound (SMILES): C[C@@H](COc1ccn(-c2ccc(F)cc2)c(=O)c1)Oc1ccccc1
InChIKey: AUMJXOXUSGIUCB-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.37, ALogP 3.82, HBA 4, HBD 0, PSA 40.46, QED 0.69
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4ccc(F)cc4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: SKJWEUWCEOAWSV-QFIPXVFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 526.57, ALogP 4.25, HBA 6, HBD 3, PSA 117.09, QED 0.23
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NCCCO
InChIKey: RTYBJAJUHLHGKX-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.64, ALogP 3.06, HBA 7, HBD 4, PSA 137.32, QED 0.17
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(C)C)cc2)[C@H]1NC(C)=O
InChIKey: URODAWJQKIEOPJ-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 5.06 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.55, ALogP 2.7, HBA 5, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): Cc1cc2nc(C(F)(F)F)c(C#N)c(N3CCC(Nc4ccccn4)CC3)c2[nH]1
InChIKey: IAGGXQNHJXFASP-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08357
Assay: Inhibition of human Pit-2 expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 400.41, ALogP 4.24, HBA 5, HBD 2, PSA 80.63, QED 0.69
Compound (SMILES): COc1nc(F)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: NWSUDJQTTGDPIR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8MJW8
Assay: Antagonist activity at dog CCR4
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 352.17, ALogP 2.73, HBA 5, HBD 1, PSA 81.18, QED 0.92
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: HVYXYPWZDRWKCC-OFNKIYASSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 2.51, HBA 5, HBD 2, PSA 43.43, QED 0.84
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(C[C@H]2CC[C@H](C(F)(F)F)CC2)[C@H]3C(C)C)nc1
InChIKey: XUYMIRYNRKXKOR-HMHJJOSWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgamma LBD (unknown origin) by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 552.66, ALogP 5.08, HBA 6, HBD 1, PSA 92.26, QED 0.49
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)(C)O
InChIKey: WGPPHZNYJYFKJE-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 514.58, ALogP 2.57, HBA 7, HBD 4, PSA 137.32, QED 0.27
Compound (SMILES): Nc1nc(NCc2cnccn2)nc2sc(-c3ccco3)nc12
InChIKey: NHUDWRIFKGAOEZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 325.36, ALogP 2.33, HBA 9, HBD 2, PSA 115.64, QED 0.59
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(/C=C/c3c(Cl)cccc3C(F)(F)F)ccc2O1
InChIKey: HNQAJIBKSKZNTO-HKMNZKMDSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR-gamma expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 619.97, ALogP 7.37, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCN(C(=O)OC3(C)CC3)CC2)c2ccccc2n(C)c1=O
InChIKey: JDQOICVJUDEXEQ-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Binding affinity to full length C-terminal FLAG tagged human SMS2 S227A mutant expressed in HEK293 cells after 120 mins by AS/MS analysis
Measurement: Kd > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 681.67, ALogP 7.41, HBA 6, HBD 0, PSA 81.08, QED 0.17
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C1CCOCC1
InChIKey: SOPBVJMMDDZVHQ-QHCPKHFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 540.62, ALogP 3.22, HBA 7, HBD 3, PSA 126.32, QED 0.3
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)C(=O)N(c1nc(-c2cc(Cl)ccc2Cl)cs1)C1CC1
InChIKey: LCRQPJWEPVZEBE-OAHLLOKOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFAR2 expressed in HEK293 cells assessed as increase in cAMP level by HTRF assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 475.4, ALogP 5.95, HBA 4, HBD 1, PSA 70.5, QED 0.44
Compound (SMILES): Cc1ccc(COc2cccc(/C=C3\N=C4SCCCN4C3=O)c2)cc1
InChIKey: GYHAYDDOOBGCGG-UYRXBGFRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.47, ALogP 4.25, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): Cn1nccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ODUOLDJAKWTBDU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cell membranes assessed as inhibition of OT-induced increase in Ca2+ flux preincubated for 5 mins followed by OT addition measured after 5 mins for every 2 secs by Ca5 dye based FLIPR assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 305.28, ALogP 2.24, HBA 4, HBD 1, PSA 63.99, QED 0.95
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)O
InChIKey: JBOQCANANDNLOB-GJZGRUSLSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 426.35, ALogP 2.34, HBA 5, HBD 4, PSA 138.95, QED 0.51
Compound (SMILES): C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: BLWUDGFYINREMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 352.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 250.18
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: ONBSHRSJOPSEGS-INIZCTEOSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of of CYP2B6 in human liver microsomes using bupropion as substrate after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.35, ALogP 3.12, HBA 5, HBD 1, PSA 87.39, QED 0.88
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2)c1
InChIKey: HCJMENULUKECRL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 584.72, ALogP 3.45, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): Cc1ccncc1C#CCN.Cl.Cl
InChIKey: IHTLLEUHSRGWGV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 146.19, ALogP 0.7, HBA 2, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): C=C(C)CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)CC1
InChIKey: BOIPWYRNMCLWCD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-Prazosin from human adrenergic alpha1B receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.54, ALogP 4.08, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): Cc1nnn2c1-c1ccc(C#N)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: XYJCDALAOYQCIB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding Assay: BRD binding and inhibition was assessed by measuring the interaction of biotinylated acetyl-histone H4 peptide (Anaspec #64989) with the BRD target protein utilising AlphaScreen® technology (Perkin Elmer). In a white 384-well low volume plate (Greiner #784076), 100 nL of compound series in DMSO (0.5% final concentration) was added to the BRD target protein (80 nM final). After 30 min incubation at RT, H4 peptide was added to a final concentration of 2.5 nM. AlphaScreen streptavidin donor beads and AlphaScreen nickel chelate acceptor beads were added to a final concentration of 10 ug/mL each and allowed to incubate in a darkened environment for 1 h at RT. Plates were read on an EnVision plate reader (Perkin Elmer) and IC50's calculated using a four parameter non-linear curve fit.These conditions are identical for all BRDs screened except BRD2D2 which uses 160 nM protein and 1.25 nM peptide.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 335.8, ALogP 3.93, HBA 5, HBD 0, PSA 57.74, QED 0.68
Compound (SMILES): CCc1ccncc1-c1ccc(CN)o1.Cl.Cl
InChIKey: QNOBKLVIDSNQKT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 202.26, ALogP 2.36, HBA 3, HBD 1, PSA 52.05, QED 0.83
Compound (SMILES): Cc1cccnc1NC(=O)C(C)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: OIIKNDIDIVAIBV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Mixed-type inhibition of B6CBAF1/J mouse brain FAAH using [3H]AEA as substrate after 10 mins by Dixon plot analysis
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.4, ALogP 5.29, HBA 4, HBD 2, PSA 66.91, QED 0.61
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)Cc1ccc(N3CCN(Cc4cc(O)cc(O)c4)CC3)cc1)C2
InChIKey: WLJQKSQMKGCUEE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cells assessed as inhibition of agonist-induced IP1 accumulation preincubated for 30 mins followed by agonist addition measured after 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.63, ALogP 3.99, HBA 8, HBD 3, PSA 97.1, QED 0.36
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3CC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: WJPJUNUPGWKCRW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cells assessed as inhibition of agonist-induced IP1 accumulation preincubated for 30 mins followed by agonist addition measured after 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.68, ALogP 4.59, HBA 8, HBD 1, PSA 75.1, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-n3cccc3)cc2)[C@H]1NC(C)=O
InChIKey: JLZZEBCJTSFNQJ-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 72.64 nM (pChEMBL 7.139999866485596)
Descriptors: MW 439.56, ALogP 3.43, HBA 5, HBD 3, PSA 92.59, QED 0.53
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCN3CCCCC3)ccc2n1C
InChIKey: NQDGCGNKNJWZHP-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GDT tagged human NCOR2 (395 to 489 residues) extracted from baculovirus infected Sf9 insect cells preincubated for 1 hr followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.51, ALogP 3.5, HBA 4, HBD 0, PSA 20.64, QED 0.54
Compound (SMILES): COc1ccc(-c2c(Br)cn(Cc3ccc(F)cc3)c(=O)c2C(=O)NC2CCCCCC2)cc1
InChIKey: MJXAKHLEXLHOOP-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cells using 2-OG as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by liquid scintillation spectroscopic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.43, ALogP 5.93, HBA 4, HBD 1, PSA 60.33, QED 0.4
Compound (SMILES): OB1OCc2ccc(NC(=S)Nc3ccc(F)cc3)cc21
InChIKey: NGTSDQJHZLWEBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX catalytic domain assessed as inhibition constant incubated for 15 to 360 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 302.14
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)N(c2ccc(Cl)cc2)CCn2nnc(C)c2-3)cn1
InChIKey: JPPYRYLQQXKOPP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 401.9, ALogP 5.43, HBA 5, HBD 0, PSA 46.84, QED 0.45
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cccc(C(=O)O)c2)c2ccccc21
InChIKey: COLNOFWMIQPRKJ-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged BAZ2B (S1858 to S1972 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 322.32, ALogP 3.25, HBA 4, HBD 2, PSA 88.4, QED 0.77
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(CNC2(c3ccccc3)CC2)cc1)NO
InChIKey: VCBHRMLUMWBNCG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal His-tagged full length human HDAC2 expressed in baculovirus expression system using Ac-peptide substrate incubated for 15 mins by fluorescence based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 409.53, ALogP 3.65, HBA 4, HBD 4, PSA 90.46, QED 0.24
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)CN1CC(C)OC(C)C1)CC2)c1ccccc1
InChIKey: BIANWMVQSDKEQI-KTMFPKCZSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFRbeta (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 566.66, ALogP 4.4, HBA 7, HBD 2, PSA 100.21, QED 0.34
Compound (SMILES): CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.[Na+]
InChIKey: RWVGQQGBQSJDQV-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages assessed as inhibition of ATP-induced current at holding potential of -60 mV preincubated for 5 mins followed by ATP addition measured after 5 mins by Whole cell patch-clamp analysis
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 832.06, ALogP 9.31, HBA 8, HBD 2, PSA 139.08, QED 0.08
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(Cl)cc1Cl
InChIKey: OZBGWVAREHIEDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 327.19, ALogP 0.75, HBA 4, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): Nc1oncc1-c1ccsc1
InChIKey: NNGYEKLBWXPUMX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 166.2, ALogP 1.99, HBA 4, HBD 1, PSA 52.05, QED 0.7
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12
InChIKey: JIYPVUCBRQNICX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human BRD3 bromodomain 1 (P24 to E144 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 443.51, ALogP 5.05, HBA 8, HBD 2, PSA 106.68, QED 0.39
Compound (SMILES): N#Cc1cc(F)cc(-n2ccc(OCCOc3ccccc3)cc2=O)c1
InChIKey: XFDRCCHLECSPLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as increase in glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.35, ALogP 3.31, HBA 5, HBD 0, PSA 64.25, QED 0.64