lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: IUXSJCVNRIERFU-QHCPKHFHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 449.58, ALogP 2.9, HBA 4, HBD 1, PSA 83.71, QED 0.63
Compound (SMILES): COC(=O)c1ccc2c(c1)N(c1ccc(Cl)cc1)CCn1nnc(C)c1-2
InChIKey: AYMBFUSITNSKHY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 1 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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 368.82, ALogP 3.85, HBA 6, HBD 0, PSA 60.25, QED 0.64
Compound (SMILES): COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: IMCLZLUHJZCWCW-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha production by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.34, ALogP 3.31, HBA 6, HBD 2, PSA 89.27, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc3cc(C4Nc5ccccc5C(=O)N4C)cc(C)c3oc2=O)cc1
InChIKey: CAUFJROIYYUVQC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.47, ALogP 5.27, HBA 4, HBD 1, PSA 62.55, QED 0.46
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCCC(=O)NO)CC1
InChIKey: ODMAGXZOJNLPBL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 30 mins by fluorescence assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 722.76, ALogP 8.43, HBA 6, HBD 2, PSA 97.71, QED 0.11
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c(F)cccc12
InChIKey: DMHYWBCNPUZCKE-VIFPVBQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.33, ALogP 2.31, HBA 5, HBD 3, PSA 84.06, QED 0.75
Compound (SMILES): Cc1ccc(OCCCCCCOc2cccc(/C=C3\N=C4SCCCN4C3=O)c2)cc1
InChIKey: FXURBPTVRHGYKQ-CLCOLTQESA-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 450.6, ALogP 5.69, HBA 5, HBD 0, PSA 51.13, QED 0.34
Compound (SMILES): CN1CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@H](F)C1
InChIKey: BQNYTHNYGPJDQV-FHNILQQJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of fluormone PPARgamma Green binding to recombinant N-terminal GST-tagged human PPARgamma LBD by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.98, ALogP 5.84, HBA 6, HBD 0, PSA 58.44, QED 0.3
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCC(C(C)(C)O)CC3)cc2F)c1
InChIKey: IBOMSUFUDLNEOU-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 599.73, ALogP 3.91, HBA 9, HBD 2, PSA 117.12, QED 0.38
Compound (SMILES): O=c1cc(OCCOc2cc(Cl)ccn2)ccn1-c1ccc(F)cc1
InChIKey: WMXPPEYZRFPINB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor expressed in TREX cells coexpressing Galpha15 assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 2.6 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 360.77, ALogP 3.48, HBA 5, HBD 0, PSA 53.35, QED 0.63
Compound (SMILES): Cc1cnc(Nc2cc(C(F)F)cc(N3C[C@@H]4C[C@H]3CN4C)c2)nc1Nc1cccc(CO)c1
InChIKey: YEIUDINBUZEVJW-VXKWHMMOSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 466.54, ALogP 4.59, HBA 7, HBD 3, PSA 76.55, QED 0.47
Compound (SMILES): OB1OCc2ccc(NC(=S)Nc3ccc4ccccc4c3)cc21
InChIKey: FCSUUZWMIFEIJO-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 = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 334.21
Compound (SMILES): Cc1ccc(C(=O)c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C(F)(F)F)cc1
InChIKey: PBLAWKKTGRCBQY-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 = 144.4 nM (pChEMBL 6.840000152587891)
Descriptors: MW 410.38, ALogP 2.47, HBA 6, HBD 1, PSA 107.94, QED 0.67
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(O[C@@H]3CCOC3)c2n1
InChIKey: DVLVYFPEVHXTKT-GOSISDBHSA-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 as substrate by ADP-Glo assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 557.58, ALogP 4.3, HBA 9, HBD 2, PSA 124.56, QED 0.33
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(Cc1cccc(Br)c1)CC2
InChIKey: UYRUHHLEYUGTMC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 1 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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 369.27, ALogP 4.04, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): COc1cccc(-n2nc(C(=O)NCC(=O)NO)nc2-c2cc(OC)c(OC)c(OC)c2)c1
InChIKey: ZNNZLFUKMLGYQJ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human HeLa cells after 72 hrs by ELISA
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.44, ALogP 1.2, HBA 10, HBD 3, PSA 146.06, QED 0.32
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCCCCC(=O)N[C@H](CCCCNC(=O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: RQGGFOMVIRTVLQ-HJTYUDIQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human MOR expressed in CHO cell membranes after 80 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1286.5
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)N(COC(=O)C(C)(C)C)c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: NIEJAAFQUJQWCL-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 698.86, ALogP 4.4, HBA 11, HBD 0, PSA 117.64, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCN2c2cccnc2)cc1
InChIKey: IGORBCIWJVETIT-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 = 316 nM (pChEMBL 6.5)
Descriptors: MW 302.36, ALogP 1, HBA 5, HBD 1, PSA 88.65, QED 0.92
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cc(-c3sc(NC(=O)[C@@H](N)C(C)C)nc3C)cnc2Cl)c1
InChIKey: PIBKKQFQADCDAW-KRWDZBQOSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.04, ALogP 4.2, HBA 7, HBD 3, PSA 127.07, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3cccs3)c2C(F)(F)F)cc1
InChIKey: OTCDLLASSKCSOK-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 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 402.38, ALogP 2.23, HBA 7, HBD 1, PSA 107.94, QED 0.67
Compound (SMILES): CC(=O)c1cc2ccc(Cl)cc2oc1=O
InChIKey: NLCSZBMHKPLFFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 222.63, ALogP 2.65, HBA 3, HBD 0, PSA 47.28, QED 0.55
Compound (SMILES): N[C@H]1CC[C@H](N(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: HMEWDDRNEULPCX-YCAMKHIRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.58, ALogP 3.75, HBA 4, HBD 2, PSA 54.18, QED 0.83
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)nc2)o1)C(C)C
InChIKey: BORIXHSTIBVPDF-FQEVSTJZSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 481.58, ALogP 2.71, HBA 7, HBD 3, PSA 129.98, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)B(O)OC2
InChIKey: GFFKBQCIGADRSN-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 178.94
Compound (SMILES): CN(C)c1ccc([Se]Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NKUPRHOWLIFBTF-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 = 450.1 nM (pChEMBL 6.349999904632568)
Descriptors: MW 369.35
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(F)cc3)c(=O)c(C(=O)NC3CCCCCC3)c2C)cc1
InChIKey: JVQLEQBMQCFZMM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH in human U937 cells using AEA containing [ethanolamine-1-3H]AEA as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation spectroscopic method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 462.57, ALogP 5.47, HBA 4, HBD 1, PSA 60.33, QED 0.49
Compound (SMILES): c1ccc(CN2CCCc3cc(N4CCOCC4)ccc3C2)cc1
InChIKey: NPCZXDLYWNNYFY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: TBD: TBD
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 322.45, ALogP 3.47, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN(C3COC3)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: PCBQJZTYHMSROB-GJZUVCINSA-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 447.63, ALogP 2.63, HBA 6, HBD 1, PSA 43.87, QED 0.76
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(N7CCN(C)CC7)cc6)cc5c43)cc21
InChIKey: DNXDQVLTWZNPEQ-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 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 541.66, ALogP 5.03, HBA 6, HBD 0, PSA 61.68, QED 0.24
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1ccccc1)NNc1nc(Cl)nc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: JMHXCBFSHVNZAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 620.14, ALogP 2.83, HBA 10, HBD 5, PSA 207.44, QED 0.08
Compound (SMILES): CC(=O)Nc1ccc2oc(=O)c3c(C)nn(-c4ccccc4)c3c2c1
InChIKey: QZISWQQPNXOAGB-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 = 646.5 nM (pChEMBL 6.190000057220459)
Descriptors: MW 333.35, ALogP 3.4, HBA 5, HBD 1, PSA 77.13, QED 0.57
Compound (SMILES): Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc2c1[nH]c(=O)c1cc(F)ccc12
InChIKey: OYKDEMAUDZHYTM-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 393.26, ALogP 4.44, HBA 2, HBD 2, PSA 53.09, QED 0.47
Compound (SMILES): Cc1nc(NC(=O)C(C)(C)N)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: UUWCILLLYRVXIW-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 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 465.99, ALogP 3.64, HBA 7, HBD 3, PSA 127.07, QED 0.48
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(O[C@@H](C)c3ccccc3)c(Cl)c2)cc1
InChIKey: VMHNMQCWPLURSW-INIZCTEOSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human GAL4-DBD fused RORbeta LBD expressed in human Jurkat cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 4113 nM (pChEMBL 5.389999866485596)
Descriptors: MW 458.97, ALogP 4.85, HBA 5, HBD 1, PSA 85.36, QED 0.52
Compound (SMILES): O=C(c1cc(-c2cccc(C(F)(F)F)c2)c(=O)n(-c2ccccc2)c1)N1CCN(C(=O)c2ccc(Br)cn2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: XXRSEDBXRRRFKI-WJOKGBTCSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of human recombinant N-terminal full length His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 insect cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 721.96, ALogP 7.67, HBA 5, HBD 0, PSA 75.51, QED 0.19
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)[C@@H](O)C(F)(F)S3(=O)=O)c1
InChIKey: HZDKYXAZAPXCKQ-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of of CYP1A2 in human liver microsomes using phenacetin after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.3, ALogP 3.84, HBA 5, HBD 1, PSA 87.39, QED 0.78
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1
InChIKey: FSUITQAGRPZIPC-INIZCTEOSA-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 548.91, ALogP 5.2, HBA 7, HBD 3, PSA 127.07, QED 0.35
Compound (SMILES): Nc1ccncc1C(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1nc2cc(F)c(F)cc2[nH]1
InChIKey: NCNGFPBPLPTBFJ-PMACEKPBSA-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.43, ALogP 2.64, HBA 5, HBD 4, PSA 125.79, QED 0.38
Compound (SMILES): Cn1c(-c2ccccc2)nc2c(NC3CCCC3)ncnc21
InChIKey: DZCYRAQDBABOGP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 293.37, ALogP 3.38, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): C#CC[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: LTZWHTYUYWWLJU-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 274.2
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC(O)CN3CCOCC3)cc2)cc1
InChIKey: DOHVKNMFGMZDSV-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 463.56, ALogP 0.38, HBA 7, HBD 3, PSA 131.19, QED 0.46
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2cc(F)c(CN3CCN(C(C)C)CC3)c(F)c2)c1
InChIKey: BGKLEHNDEIFNFW-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): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZEPNZOWEOMSUTC-BSYVCWPDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 474.52, ALogP 2.53, HBA 8, HBD 2, PSA 161.83, QED 0.29
Compound (SMILES): CCc1ccncc1C#CCN.Cl.Cl
InChIKey: DRKANXYRBYFMJP-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 160.22, ALogP 0.95, HBA 2, HBD 1, PSA 38.91, QED 0.62
Compound (SMILES): C#CCNCCCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: MORHPMMPNZFVSY-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 343.46, ALogP 1.12, HBA 6, HBD 3, PSA 79.69, QED 0.38
Compound (SMILES): Cc1cccc2c(Nc3cccc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)c3ccccc3nc12
InChIKey: PNMWZMQRULSUIP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes preincubated for 5 mins followed by NADPH/substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.51, ALogP 6.08, HBA 4, HBD 3, PSA 96.69, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: JWRMIUMMECYEMM-ZLPAWPGGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at full length human GLP1R expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 3481.82
Compound (SMILES): C/C(CN)=C(/F)CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: VUKMAAVKUIIBCS-XXGJDRSASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 394.54, ALogP 3.68, HBA 4, HBD 2, PSA 54.18, QED 0.78
Compound (SMILES): COCCNCCC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2ccccc2n1C
InChIKey: ZJUYODJGAMVAAC-RDPSFJRHSA-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.54, ALogP 2.32, HBA 5, HBD 3, PSA 84.39, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: DWRQSKNPPCQKGP-XJIZABAQSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 195.3 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1203.42
Compound (SMILES): O=C(NC1(C(F)(F)F)CC1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: QPPHCBBJRRBWSW-IUCAKERBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at recombinant rat CB1 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.31, ALogP 1.39, HBA 5, HBD 1, PSA 86.75, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)Nc5ccc(/C=C/C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: LUTGPKYBTPTJKM-SYZQJQIISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of ATP
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 627.73, ALogP 4.63, HBA 9, HBD 5, PSA 165.65, QED 0.1
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)COC(C)=O)[C@@H]1C/C=C1/C(=O)OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIKey: WDSMKUOYFZJIPU-DQVLGKLOSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.74
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2F)c1
InChIKey: AKFDATPUGCDDEH-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 598.75, ALogP 3.84, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): COc1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: PEYVELBXXMIVMU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in rat GH4C1 cells assessed as inward channel current amplitude at -70 mV holding potential by whole cell electrophysiology method
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 296.37, ALogP 2.38, HBA 5, HBD 2, PSA 49.42, QED 0.91
Compound (SMILES): Cc1ccn(Cc2ccc(F)cc2)c(=O)c1C(=O)NC1CCCCCC1
InChIKey: UUEFCGANTCQPQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cell membranes after 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 356.44, ALogP 3.8, HBA 3, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
InChIKey: HRGCZQNCQLHYRL-QVWIHFFISA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as IP3 accumulation after 60 mins in presence of myo-[2-3H(N)]inositol by scintillation proximity assay
Measurement: EC50 = 440.8 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1167.38
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2C[C@@H]3C[C@H]2CN3)CN1)[C@H]1CCCc2cccnc21
InChIKey: FUIQAGUAFJESOC-XARGGIHNSA-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 403.57, ALogP 2.66, HBA 5, HBD 2, PSA 43.43, QED 0.82
Compound (SMILES): O=c1cc(-c2ccccc2Cl)c2ccc(O)cc2o1
InChIKey: HHGMVLJCGVUHKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 272.69, ALogP 3.82, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): Cc1[nH]c2c(N3CCO[C@H](CO)C3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: ATFQBBCQZKVZJN-QMMMGPOBSA-N
Target: Sodium-dependent phosphate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUM9
Assay: Inhibition of human Pit-1 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 374.75, ALogP 2.61, HBA 5, HBD 2, PSA 85.17, QED 0.84
Compound (SMILES): CCCn1c(-c2ccccc2)nc2c(N)ncnc21
InChIKey: OOAPKZGXOYZYAA-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 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 253.31, ALogP 2.49, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CN(C)Cc1cccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)c1
InChIKey: NBZRNTFURGGIML-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B autophosphorylation at Thr232 in human HCT116 cells after 1 hr by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.06, ALogP 6.9, HBA 6, HBD 3, PSA 95.32, QED 0.19
Compound (SMILES): Cc1cnc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cc(C(F)F)c2F)nc1Nc1cccc(CO)c1
InChIKey: MRFACZIHKBDRKA-OALUTQOASA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 484.53, ALogP 4.73, HBA 7, HBD 3, PSA 76.55, QED 0.45
Compound (SMILES): Nc1nc(NCc2ccncc2)nc2sc(-c3ccco3)nc12
InChIKey: KHTVOKLHZZCRHX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inverse agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 324.37, ALogP 2.94, HBA 8, HBD 2, PSA 102.75, QED 0.59
Compound (SMILES): CC[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1
InChIKey: VLVGUAGNSVBLEP-IBGZPJMESA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) co-expressed in baculovirus infected sf9 cells using (FAM)-labeled acetylated peptide substrate after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 529.66 nM (pChEMBL 6.28000020980835)
Descriptors: MW 391.45, ALogP 4.79, HBA 3, HBD 3, PSA 84.22, QED 0.53
Compound (SMILES): O=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(C(F)(F)F)c2C(O)C1(F)F
InChIKey: CJALQIMLCKESQF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: ELISA Assay: About 7500 of 786-O cells in 180 μL of growth medium were seeded into each well of a 96 well plate with white clear bottom on the first day (07-200-566, Fisher Scientific) in the layout presented in FIG. 9.Four hours later, serial dilutions of 10× compound stocks were made in growth medium from 500×DMSO stocks, and 20 μL of those 10× stocks were added to each well to make final concentrations as follows (μM): 20, 6.7, 2.2, 0.74, 0.25, 0.082, 0.027, 0.009, 0.003, 0.001, 0. Each concentration had duplicated wells. About twenty hours later, the growth medium was removed by suction and each well was supplied with 180 μL of growth medium. About 20 μl freshly-made 10× compound stocks were added to each well. About twenty four hours later, cell culture medium was removed for the determination of VEGF concentration using an ELISA kit purchased from R&D systems by following the manufacturer's suggested method. The EC50 was calculated by GraphPad Prism using the dose-response-inhibition (four parameter) equation. The cell seeded plate was then subjected to CellTiter-Glo luminescence cell viability assay (Promega) by adding about 50 μL of Celltiter Glo reagent into each well and shaking the plate for 8 minutes at 550 rpm (Thermomixer R, Eppendorf). The luminescence signals were read in a plate reader (3 second delay, 0.5 second/well integration time, Synergy 2 multi Detection Microplate reader) immediately.
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 432.73, ALogP 4.7, HBA 4, HBD 1, PSA 63.6, QED 0.7
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cc(O)cc(NS(C)(=O)=O)c3)n(-c3ccccc3)c(=O)c12
InChIKey: HDVAYLPTZDWOMH-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 546.61, ALogP 3.08, HBA 11, HBD 4, PSA 169.53, QED 0.24
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2F)c1
InChIKey: PYEOWMYSNXSXCF-BGYRXZFFSA-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 571.68, ALogP 3.54, HBA 9, HBD 1, PSA 106.12, QED 0.43
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: NAJIXIIQQNROSO-INIZCTEOSA-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 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 514.46, ALogP 4.54, HBA 7, HBD 3, PSA 127.07, QED 0.4
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: IPRGYSAYIGOGMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) expressed in mammalian expression system in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 269.11, ALogP 0.74, HBA 3, HBD 2, PSA 103.25, QED 0.83
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)Nc2ccc(OC)c(OC)c2)c1
InChIKey: SHUIZLANTVXOQC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human GST-tagged SHP2 (1116 to 2162 residues) expressed in Escherichia coli BL21-CondenPlus (DE3) using pNNP as substrate
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 630.72, ALogP 4.85, HBA 9, HBD 4, PSA 162.55, QED 0.18
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@@H](Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: KHMZQQYEYPDOBI-DBAYTGFXSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of GST-tagged human CDK8/CycC (04 to 109 residues) using kinase tracer 236 probe incubated for 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.63, ALogP 5.49, HBA 6, HBD 2, PSA 98.87, QED 0.35
Compound (SMILES): Cc1cnc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cnc2F)nc1N[C@H](C)C(C)C
InChIKey: GFUUFEUYGAMCSI-PVAVHDDUSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.52, ALogP 3.41, HBA 7, HBD 2, PSA 69.21, QED 0.72
Compound (SMILES): [3H]C(C(=O)O)C([3H])c1ccn(C[C@H](CC2Cc3ccccc3C2)[C@H](O)c2cc(OC)c(C)c(OC)c2)c1
InChIKey: USAXUWZJQPBEDO-IUMQBUKISA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity to recombinant human LPA1 expressed in CHO cell membranes measured after 4 hrs by scintillation counting method
Measurement: Kd = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 477.6, ALogP 4.99, HBA 5, HBD 2, PSA 80.92, QED 0.41
Compound (SMILES): CN1CCO[C@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: SQZANCWDFOCKIV-PMVMPFDFSA-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.52, ALogP 2.02, HBA 5, HBD 2, PSA 75.6, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)C[C@H]2Cc2ccccc2)cc1
InChIKey: SUABTRANGSWJMA-OAQYLSRUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 499.61, ALogP 2.09, HBA 5, HBD 1, PSA 117.85, QED 0.56
Compound (SMILES): CCc1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(F)c1
InChIKey: VVFMFUGAHRAYJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 339.42, ALogP 2.59, HBA 5, HBD 1, PSA 45.98, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)ccc2-c2nnn[nH]2)cc1
InChIKey: LSDKEGHHJAOTNT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Competitive binding affinity to Nluc-fused human GPR35 expressed in CHO-K1 cells assessed as inhibition constant using furimazine as substrate incubated for 30 mins followed by substrate addition by in presence of 10-(4-(2-(4-(4-((2,8-dicarboxy-6-hydroxy-10-methylpyrido[3,2-g]quinolin-4-yl)oxy)butyl)-1H-1,2,3-triazol-1-yl)ethoxy)phenyl)-5,5-difluoro-2,7,9-trimethyl-5H-imidazo[1,2-c]pyrrolo[2,1-f][1,3,2]diazaborinin-6-ium-5-uide
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 374.2, ALogP 2.89, HBA 5, HBD 2, PSA 92.79, QED 0.73
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccccc2)s1
InChIKey: PGZGQAUICPGCAT-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 266.37, ALogP 3.94, HBA 3, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): COc1cccc(CNc2nc(N)c3nc(-c4cccs4)sc3n2)c1
InChIKey: DZBPQTHYQQLPHZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 369.48, ALogP 4.02, HBA 8, HBD 2, PSA 85.95, QED 0.55
Compound (SMILES): CN(C)/C=N/c1ncnc2c1ncn2CC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: BRJJFRIYSWVUDW-BHGWPJFGSA-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 = 112.7 nM (pChEMBL 6.949999809265137)
Descriptors: MW 430.49, ALogP 0.05, HBA 8, HBD 2, PSA 148.46, QED 0.38
Compound (SMILES): O=C(Nc1cc(-c2ccc3cc[nH]c3c2)cc2[nH]ncc12)c1ccccn1
InChIKey: VHXRPEQBBZVPFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate pretreated for 15 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.39, ALogP 4.36, HBA 3, HBD 3, PSA 86.46, QED 0.45
Compound (SMILES): O=C(O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIKey: XKPJAYXICQQVTD-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of Pseudomonas aeruginosa PAK secreted full length ExoS using human GST-fused vH-Ras as substrate preincubated for 10 mins followed by epsilonNAD+ addition measured at 30 mins in presence of 14.3.3beta and epsilonNAD+ by real-time fluorescent assay
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 264.31, ALogP 1.49, HBA 4, HBD 2, PSA 83.05, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: YJNBLIDDFWLIGI-YFWBWJTRSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 424.4 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1161.38
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(COc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C
InChIKey: ABUATJUYOFRPHD-NRFANRHFSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 482.51, ALogP 2.74, HBA 6, HBD 3, PSA 126.32, QED 0.45
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-FDDCHVKYSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 540.64, ALogP 2.03, HBA 8, HBD 5, PSA 157.55, QED 0.18
Compound (SMILES): CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: ACSQLTBPYZSGBA-GMXVVIOVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at recombinant rat CB1 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 0.7, HBA 6, HBD 2, PSA 106.98, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCCC3)cc2)[C@H]1NC(C)=O
InChIKey: MVOJTTLXXQHARV-RBZQAINGSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 443.59, ALogP 3.24, HBA 5, HBD 3, PSA 90.9, QED 0.51
Compound (SMILES): Cc1c(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12
InChIKey: ILGXMOUJVRIKDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 522.97, ALogP 5, HBA 6, HBD 2, PSA 132.61, QED 0.31
Compound (SMILES): O=S(=O)(c1cc(Cl)c(O)c2ncccc12)C1CCCC1
InChIKey: KUYRRWBHFLIXHG-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of c-terminal hexa-His tagged rat S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.79, ALogP 3.31, HBA 4, HBD 1, PSA 67.26, QED 0.92
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)N(C)c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: UCIGDQGRBJJTDP-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 598.75, ALogP 3.48, HBA 9, HBD 0, PSA 91.34, QED 0.37
Compound (SMILES): Cc1cc(/N=N/c2ccc3c(c2)CCC(=O)N3)c(N)cc1O
InChIKey: ANMQADUROYWADA-FMQUCBEESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human SAE cells assessed as reduction in TLR3 agonist poly(I:C) -induced grobeta RNA expression preincubated for 24 hrs followed by poly(I:C) addition and measured after 4 hrs by SYBR green dye-based qRT-PCR analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 296.33, ALogP 3.58, HBA 5, HBD 3, PSA 100.07, QED 0.58
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCC#Cc2cccc(/N=N/c3ccccc3)c2)C1
InChIKey: ICLXFBQEDLKKEJ-FYTMPNSFSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.44, ALogP 4.64, HBA 4, HBD 1, PSA 65.26, QED 0.62
Compound (SMILES): CN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: CQQWIHMDQBNBBE-WMZHIEFXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma 2 receptor (unknown origin)
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 391.52, ALogP 4.01, HBA 4, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): Cc1ccncc1-c1ccc(CN)s1.Cl.Cl
InChIKey: OCDZWKNOLDBYHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 204.3, ALogP 2.58, HBA 3, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): CC(=O)c1c(O)c2cc(Br)ccc2oc1=O
InChIKey: CZVCQXLWYJTEDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.08, ALogP 2.46, HBA 4, HBD 1, PSA 67.51, QED 0.64