lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(C(=O)N2CCSC2)cc(C(F)(F)F)c1O
InChIKey: LJNVGFLDWYYBBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.28, ALogP 2.43, HBA 4, HBD 1, PSA 64.33, QED 0.87
Compound (SMILES): CCN(C(C)=O)c1ccc(Cc2ccc(CCN)cc2C)cc1C(C)C
InChIKey: CEKSPEFUSOTCAC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293T cells assessed as induction of cAMP production by BRET assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 352.52, ALogP 4.58, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): C[N+]1(Cc2ccc(/N=N/c3ccc(C[N+]4(C)CCCCC4)cc3)cc2)CCCCC1.[I-].[I-]
InChIKey: ZNCDQHOEUHQADB-JZYARHMISA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I] alpha bungarotoxin from human neuronal alpha7 nAChR expressed in human SH-SY5Y cell membrane measured after 120 mins by Topcount scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.62, ALogP 6.36, HBA 2, HBD 0, PSA 24.72, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1cc(Cl)cc(Cl)c1
InChIKey: RDWFCQUCEWQQSW-UHFFFAOYSA-N
Target: Dedicator of cytokinesis protein 5 (SINGLE PROTEIN), Mus musculus
UniProt: B2RY04
Assay: Inhibition of N-terminal GFP tagged mouse DOCK5 expressed in HEK293T cells assessed as reduction in exchange activity incubated for 1 hr by Western blot analysis based Rac-GTP pull-down assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 302.18, ALogP 3.79, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: GEABSWPHNJOIGN-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 471.55, ALogP 4.55, HBA 7, HBD 3, PSA 118.96, QED 0.39
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)cc1
InChIKey: KIGTWRVCUHXYDH-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 477.53, ALogP 4.03, HBA 6, HBD 2, PSA 108.28, QED 0.37
Compound (SMILES): CCN1CCc2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C1
InChIKey: PZTJLNNIRUUCFF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 516.07, ALogP 5.19, HBA 8, HBD 2, PSA 96.45, QED 0.42
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1nnn(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C
InChIKey: IRWRYXRUGOOALO-MZJWZYIUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by colorimetric analysis
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 571.11, ALogP 5.45, HBA 11, HBD 2, PSA 127.05, QED 0.19
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)OCO3)ncc1C(F)(F)F
InChIKey: IOJFFPCIJQNFCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of recombinant human ULK1 (1-649) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 298.22, ALogP 2.55, HBA 6, HBD 2, PSA 82.29, QED 0.89
Compound (SMILES): CS(=O)(=O)O.FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCCCCC2
InChIKey: ARMPWPKEINLBGY-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 482.43, ALogP 6.24, HBA 6, HBD 2, PSA 75.62, QED 0.4
Compound (SMILES): COc1ccc2c(=O)c(C(=O)NCCC3CCN(Cc4ccccc4)CC3)coc2c1
InChIKey: HXGMNMOZSBRAIU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 420.51, ALogP 3.83, HBA 5, HBD 1, PSA 71.78, QED 0.63
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cccc(C#Cc4cccc5[nH]nc(N)c45)c3)cc(C(F)(F)F)c2)cn1
InChIKey: ULSOOODMFMCIIK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR-ABL (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 500.48, ALogP 5.31, HBA 5, HBD 3, PSA 101.62, QED 0.29
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C#N)cc32)c1C
InChIKey: MHRSBLMFDBDIOU-PDGQHHTCSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 405.5, ALogP 3.07, HBA 4, HBD 3, PSA 101.02, QED 0.62
Compound (SMILES): CCc1ccc(S(=O)(=O)NC(=O)CN(c2cccc3c2CCN3C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2cccc(OC)c2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: NUEHGCQLJBBRII-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 877.03, ALogP 4.89, HBA 12, HBD 2, PSA 194.79, QED 0.14
Compound (SMILES): COc1cccc(/C=N/NC(=O)N2CCN(c3ccccn3)CC2)c1OC
InChIKey: GIODLOMLRUKQIP-KGENOOAVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 369.43, ALogP 1.96, HBA 6, HBD 1, PSA 79.29, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC
InChIKey: WRUBXFSSCDVVKX-HAMNQKLPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to NK1R (unknown origin) expressed in HEK293 cells assessed as reduction in cell viability incubated for 96 hrs by MTT assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 3437.5
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@H](CO)Cc4cccc(C(F)(F)F)c4)n3)cc12
InChIKey: OSFPPXGUNQBSGQ-KRWDZBQOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 427.43, ALogP 4.36, HBA 5, HBD 3, PSA 86.72, QED 0.43
Compound (SMILES): CCN1CCN(c2nc(Oc3ccc4ccc(=O)[nH]c4c3)c3sccc3n2)CC1
InChIKey: JURSEJSFFCDYSP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.5, ALogP 3.47, HBA 7, HBD 1, PSA 74.35, QED 0.56
Compound (SMILES): Cc1c(Cl)nnc2sc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)c(N)c12
InChIKey: VFFYRZRZYFKLJN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 443.75, ALogP 3.56, HBA 7, HBD 2, PSA 97.03, QED 0.6
Compound (SMILES): CCOc1ccc(CN2c3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)cc4OC)ncc3-n3c(C)nnc3[C@H]2CC)cc1
InChIKey: HNLPHJIQJRDKKX-HHHXNRCGSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 611.75, ALogP 4.81, HBA 11, HBD 2, PSA 122.56, QED 0.26
Compound (SMILES): Cc1cc(NC2Cc3cc(F)c(F)cc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: SITNTKTWRALOFE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using isoform-specific probe substrates in presence of NADPH-generating system by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.33, ALogP 3.4, HBA 5, HBD 1, PSA 55.11, QED 0.72
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)c(C5CC5)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: IUOJJRVJEJQVFA-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 491.59, ALogP 6.54, HBA 3, HBD 2, PSA 86.29, QED 0.32
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UUCKKZYJRSSGRF-FUTXEUEZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1395.64
Compound (SMILES): CC1CCCc2sc(NC(=S)Nc3ccccc3)c(C(=O)NCc3ccccc3)c21
InChIKey: ISQBWFAPCGWHMB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.62, ALogP 5.93, HBA 3, HBD 3, PSA 53.16, QED 0.44
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cncc(C(=O)N2CC[C@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIKey: GSZHLYTXWIDGHH-OQBYNLHGSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 535.61, ALogP 3.35, HBA 8, HBD 2, PSA 124.41, QED 0.31
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: LWPZLBZDCITTEZ-KYJUHHDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 719.29, ALogP 3.99, HBA 7, HBD 5, PSA 174.52, QED 0.17
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3c(Cl)cccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UCOANIAEMBZDQE-GLEMDPEOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1108.7
Compound (SMILES): CNCCN1CCc2nc(Nc3ncc4c(C)c(C(C)=O)c5nc(C(C)C)cn5c4n3)ccc2C1
InChIKey: ZDIWOUQHEGENJG-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 472.6, ALogP 3.63, HBA 9, HBD 2, PSA 100.34, QED 0.39
Compound (SMILES): Cn1cc(-c2ccc3cnc(NC(=O)c4ccc5nccnc5c4)cc3n2)cn1
InChIKey: KINORFJHCPXUOP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 381.4, ALogP 3.23, HBA 7, HBD 1, PSA 98.48, QED 0.52
Compound (SMILES): CN(C)c1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: PJIOFZYORUSHOR-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK293F cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 552.7, ALogP 5.82, HBA 6, HBD 3, PSA 103.01, QED 0.18
Compound (SMILES): COc1ccc(/C=N\Nc2nc(-c3nc4ccccc4n3C)cs2)cc1
InChIKey: HJQPWLHAZVCLRH-JAIQZWGSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using ATF-2 as substrate after 1 hr by radiometric based ELISA
Measurement: IC50 = 311.75 nM (pChEMBL 6.510000228881836)
Descriptors: MW 363.45, ALogP 4.15, HBA 7, HBD 1, PSA 64.33, QED 0.43
Compound (SMILES): C[C@H](CN1C[C@@H](C)O[C@@H](C)C1)Oc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: FPWSKINOJYCEJK-BHIFYINESA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 548.71, ALogP 5.08, HBA 8, HBD 0, PSA 64.38, QED 0.33
Compound (SMILES): CC(=O)N[C@H]1CCn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: WQUFWALAFUFXDQ-FCTLQKFKSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 926.87, ALogP -6.72, HBA 16, HBD 12, PSA 429.94, QED 0.1
Compound (SMILES): Cc1ccccc1Nc1cc(-c2noc(-c3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)n2)ccn1
InChIKey: CYFZXASMUMGIQD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 539.66, ALogP 6.95, HBA 7, HBD 2, PSA 110.01, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: NPJBKJAEGQKHAB-GTCSNXPRSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Displacement of europium-labeled Eu(A)-mINSL5 from human RXFP4 expressed in CHO-K1 cells
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 4285.01
Compound (SMILES): C#CCNC1CCc2c(OCCCCN3CCN(c4cccc5c4ccn5Cc4cccc(Cl)c4)CC3)cccc21
InChIKey: UYOCKTVRSMHBRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta plate reader method
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 567.18, ALogP 6.53, HBA 5, HBD 1, PSA 32.67, QED 0.17
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(F)c(O)c2)n1)c1cccc(F)c1
InChIKey: BPMADPQKXXYMGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) using Ser/Thr 03 as substrate after 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 562.6, ALogP 4.97, HBA 7, HBD 4, PSA 132.89, QED 0.18
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(C(F)(F)F)cc1
InChIKey: NYHSOWXTUFLOAT-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human CRAF using MEK1 as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 576.6, ALogP 5.46, HBA 8, HBD 2, PSA 101.28, QED 0.18
Compound (SMILES): CCCC1Nc2c(C(=O)O)ccc([N+](=O)[O-])c2C2C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC12
InChIKey: COGRKLXBUHSTNJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged striatal-enriched protein tyrosine phosphatase (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate substrate hydrolysis at pH 7 measured by plate reader method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.95, ALogP 5.67, HBA 7, HBD 2, PSA 135.61, QED 0.29
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(O)c3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: RNDOXYPXMIYXSK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 409.6 nM (pChEMBL 6.389999866485596)
Descriptors: MW 439.43, ALogP 4.99, HBA 6, HBD 2, PSA 105.62, QED 0.45
Compound (SMILES): CCOC(=O)CC[C@H](Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)C(=O)OCC
InChIKey: UCVNXHPZKJNLTN-ZDUSSCGKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 7.55 nM (pChEMBL 8.119999885559082)
Descriptors: MW 441.45, ALogP 1.96, HBA 12, HBD 1, PSA 138.67, QED 0.38
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4OC(F)(F)F)c4c(N)nccn34)C2)COC1
InChIKey: JUAIKCXPTIZRKA-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 663.58, ALogP 5.29, HBA 9, HBD 2, PSA 136.97, QED 0.27
Compound (SMILES): CN1CCC(Nc2ccnc3ccc(-c4c[nH]c5ncccc45)cc23)CC1
InChIKey: KHQYSWUSDRSLMP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 357.46, ALogP 4.28, HBA 4, HBD 2, PSA 56.84, QED 0.57
Compound (SMILES): CCOCCNC(=O)n1cc(-c2ccccc2)oc1=O
InChIKey: LERWUBRTRWSQJF-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 276.29, ALogP 1.7, HBA 5, HBD 1, PSA 73.47, QED 0.84
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3[nH]ncc3c2)nc1NC1CC1
InChIKey: RKMMKIXQLZPDRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of recombinant human ULK1 (1-649) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 334.31, ALogP 3.69, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3cccc(OCC4CC4)c3)cc2)cc1
InChIKey: GZHBFAWFZXWMBB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC1 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 401.51, ALogP 6.13, HBA 3, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4ccc(F)cc43)/Nc3ccc(F)cc3/2)CC1.Cl
InChIKey: DMQNMUGTLRPCMN-RNYQJTIOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 439.47, ALogP 2.72, HBA 6, HBD 2, PSA 69.2, QED 0.44
Compound (SMILES): CNC(=O)C1CN(S(=O)(=O)c2cccc(Br)c2)CCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QDJQNSNYGIVJFQ-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum FLN
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 578.51, ALogP 2.93, HBA 5, HBD 1, PSA 103.86, QED 0.48
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)ccc1[C@@H](O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: SVMKVGLWWWVHNE-RUZDIDTESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 2634.9 nM (pChEMBL 5.579999923706055)
Descriptors: MW 417.47, ALogP 5.02, HBA 6, HBD 2, PSA 105.62, QED 0.47
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)c12
InChIKey: SCLMNCGKQRDXNW-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR-ABL (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 488.39, ALogP 5.83, HBA 3, HBD 3, PSA 83.8, QED 0.25
Compound (SMILES): Cn1cc(-c2ccc3ncnc(Nc4cccc(NC(=O)Nc5cccc(F)c5)c4)c3c2)cn1
InChIKey: DTEYYNKSBBOVPV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 6580.6 nM (pChEMBL 5.179999828338623)
Descriptors: MW 453.48, ALogP 5.56, HBA 6, HBD 3, PSA 96.76, QED 0.32
Compound (SMILES): O=C(NCCCCc1ccccc1)n1cc(-c2cscn2)oc1=O
InChIKey: YQQMZKYMJLOQHQ-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 343.41, ALogP 3.15, HBA 6, HBD 1, PSA 77.13, QED 0.7
Compound (SMILES): CN1C(=O)COc2nc(Nc3cc4c(cn3)ncn4CC3CC3)ccc21
InChIKey: AMWNRMKYGKWUDE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 350.38, ALogP 2.34, HBA 7, HBD 1, PSA 85.17, QED 0.78
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1Cc2cn(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: GJFLVESIDOAAJH-MREPYCEBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1098.28
Compound (SMILES): Cc1ccc(NC(=O)NCCCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1C
InChIKey: SKRRPMLWLHHVJM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 422.52, ALogP 6.71, HBA 1, HBD 2, PSA 41.13, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(Nc2ccccc2)c1=O
InChIKey: FULPLYWWBMGLEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 360.42, ALogP 3.18, HBA 5, HBD 2, PSA 76.02, QED 0.73
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3-c3ccc(C(=O)O)cc3)ccn2)ccn1
InChIKey: YFDRVKMPNWIUTK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) measured after 120 mins of incubation by ADP-Glo kinase assay
Measurement: IC50 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 471.52, ALogP 5.14, HBA 8, HBD 3, PSA 122.39, QED 0.32
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3c(cnn3C)c2)n1
InChIKey: BWCGKHAXQRCBGT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38alpha expressed in Escherichia coli assessed as incoporation of [33]Pi after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.47, ALogP 5.09, HBA 5, HBD 2, PSA 71.42, QED 0.42
Compound (SMILES): CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1
InChIKey: BKEKAQIWWXNESW-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by glutamate oxidase/horseradish peroxidase-coupled Amplex UltraRED reagent based fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 500.51, ALogP 2.2, HBA 9, HBD 2, PSA 136.81, QED 0.38
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)O)cc2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: MCNFDDUAHWRVAH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks patch clamp electrophysiology method
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 359.31, ALogP 4.11, HBA 4, HBD 2, PSA 89.1, QED 0.73
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccccc2)cc(OC)c1O
InChIKey: NYXFNPJEPIHMSF-CMDGGOBGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsigargin addition and measured after 15 mins by RP-HPLC analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 328.36, ALogP 3.21, HBA 5, HBD 1, PSA 64.99, QED 0.62
Compound (SMILES): O=C1CC(c2ccc(OCCCCN3CCc4ccccc4C3)cc2)Oc2cc(OCCCCN3CCc4ccccc4C3)cc(O)c21
InChIKey: CERDJUBMBLYNCC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 646.83, ALogP 7.53, HBA 7, HBD 1, PSA 71.47, QED 0.15
Compound (SMILES): O=S(=O)(Oc1cccnc1Br)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: YIYGWIYRXGHPGJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 12260 nM (pChEMBL 4.909999847412109)
Descriptors: MW 516.37, ALogP 4.11, HBA 7, HBD 2, PSA 105.95, QED 0.39
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)oc3ccccc32)cc1
InChIKey: COLAZIIUILQRBH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.46, ALogP 4.28, HBA 5, HBD 0, PSA 67.81, QED 0.5
Compound (SMILES): CCC(C(=O)OC)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: RHQPXBHOFIZXKG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 420.92, ALogP 3.99, HBA 5, HBD 1, PSA 77.4, QED 0.61
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)Nc3cc(Br)cc(Br)c3)cc2)cnn1-c1ccccc1
InChIKey: CLKYLFJYQRWVCU-PMERELPUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 736.51, ALogP 7.01, HBA 6, HBD 4, PSA 131.14, QED 0.13
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(F)cc(F)c2OC)[nH]1
InChIKey: KMKZXUFHLBKPAD-VWNXMTODSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 530.66, ALogP 5.57, HBA 5, HBD 2, PSA 87.32, QED 0.33
Compound (SMILES): C#Cc1ccc(-c2cnn(C[C@](C)(O)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c2)cc1
InChIKey: CFBZFACBSOTWNS-QFIPXVFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 438.41, ALogP 3.81, HBA 5, HBD 2, PSA 90.94, QED 0.59
Compound (SMILES): CN(c1ccccc1)c1cc(N2CCC[C@@H](N)C2)nc2ccnn12
InChIKey: RBMPAHYSPHXTIV-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells using AP-AFC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.42, ALogP 2.42, HBA 6, HBD 1, PSA 62.69, QED 0.8
Compound (SMILES): CCCCNc1cc(-c2ccccc2)cc2c1c(=O)[nH]c1ccccc12
InChIKey: WKOPCECKRFIMLX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (110 to 452 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in yeast expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 342.44, ALogP 5.56, HBA 2, HBD 2, PSA 44.89, QED 0.37
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CCCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: PCEMPIMHMWVATP-OONSMZQZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin (unknown origin) by solid phase binding assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 835.98, ALogP 1.7, HBA 9, HBD 9, PSA 282.08, QED 0.06
Compound (SMILES): C/C(=N\NC(N)=S)c1nnn(-c2ccc(Cl)cc2)c1C
InChIKey: QPJCESIQPGMTNL-VIZOYTHASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by colorimetric analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.8, ALogP 1.79, HBA 5, HBD 2, PSA 81.12, QED 0.51
Compound (SMILES): Cc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCC(Cc3ncc(C)o3)CC2)n1
InChIKey: SRKMDGXHEBSTRX-GQCTYLIASA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: ATX Assay: Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained from Invitrogen Life Technologies (Paisley, UK) and dissolved in DMSO to 10 mM. Choline oxidase and horseradish peroxidase (HRP) were obtained from Sigma Aldrich (Dorset, UK) and dissolved in HBSS to 20 U/ml and 200 U/ml respectively. All reagents were stored at −20° C. in single use aliquots. All experimental measurements were performed in assay buffer made up immediately prior to use (HBSS, 0.01% BSA essentially fatty acid free).Protein Recombinant human ATX was prepared at Novartis (Basel, CH) in a human embryonic kidney (HEK) cell preparation, and stored in single use aliquots of 26 mg/ml (26 μM) stocks stored at −80° C.Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVision (Fluorescence Intensity/Absorbance Monochromator) or Tecan Infinite 200 PRO series plate reader was used to detect change in fluorescent intensity.Assessing ATX inhibition ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), amplex red (50 μM) and LPC 18:1 (10 μM). Compounds of the invention were prepared as 10 point serial dilutions from 1 μM in duplicate and pre-incubated with ATX at 37° C. for 20 minutes prior to the addition of remaining reagents. The liberated choline was measured from changes in fluorescence intensity (λex 530 nm, λem 590 nm) of the product resurofin at 37° C. every 2 minutes over a 40-minute period. ATX activity was measured as a slope of the linear portion of the progress curve, typically between 14 to 24 minutes.Data analysis Slope data was exported to Graphpad prism (Graphpad software, San Diego, Calif.)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.94, ALogP 3.47, HBA 7, HBD 0, PSA 89.94, QED 0.54
Compound (SMILES): CC(O)c1nccn1CCCc1ccc(Cl)cc1
InChIKey: GGDYLOWWOJETKU-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by Fluorescence plate reader analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 264.76, ALogP 3.22, HBA 3, HBD 1, PSA 38.05, QED 0.9
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc1ccccc1
InChIKey: MHOIYQRHPMIDQM-ZDCRTTOTSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 667.81, ALogP 5.28, HBA 6, HBD 5, PSA 158.49, QED 0.1
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CC[N+](C)(Cc4ccccc4Br)CC3)cc1)C2.[Br-]
InChIKey: SQHJFIZHEURZFK-RSOFWHLMSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 548.5, ALogP 5.76, HBA 4, HBD 0, PSA 38.77, QED 0.29
Compound (SMILES): C[C@@H]1CCN(C(=O)c2ccc3occc3c2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIKey: LYEXNMDIPNPRIQ-IUODEOHRSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 411.41, ALogP 4.07, HBA 6, HBD 0, PSA 76.53, QED 0.51
Compound (SMILES): COC(=O)C(Cc1ccccc1O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: XAJVQORJLLIOAP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.47, ALogP 3.28, HBA 4, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): COCC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OC
InChIKey: LALIRRMNYUKDAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) expressed in baculovirus system using fluorescein labeled PDGFR-tide substrate peptide preincubated for 60 mins followed by ATP addition and measured after 60 mins by IMAP assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.5, ALogP 4.27, HBA 7, HBD 2, PSA 111.67, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC(Nc3ncc4ccccc4n3)C2)cc1
InChIKey: OPOLXEPGMNZIEN-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.42, ALogP 2.69, HBA 5, HBD 2, PSA 87.22, QED 0.67
Compound (SMILES): COc1cccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cn[nH]c6)nc45)nc23)c1
InChIKey: HFNPLLLTCPMMPT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.43, ALogP 3.96, HBA 6, HBD 3, PSA 121.05, QED 0.41
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-n3nn[nH]c3=O)cc2)c(Cl)c1Cl
InChIKey: JJNJJFXIHCARFH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 353.17, ALogP 2.15, HBA 5, HBD 3, PSA 108.46, QED 0.67
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)Nc2ccc(C(F)(F)F)cc2)ccc1O
InChIKey: AMZZCUYPZJXZDH-YCRREMRBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 394.35, ALogP 3.19, HBA 4, HBD 3, PSA 87.66, QED 0.66
Compound (SMILES): Fc1c(Nc2ncnc3cc4c(cc23)OCCO4)ccc(Br)c1Br
InChIKey: DZTFOPHXVHJRBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu, Tyr) 4:1 peptide as substrate incubated for 40 mins in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 455.08, ALogP 4.81, HBA 5, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3ccc(OCc4ccccc4)cc3)sc12
InChIKey: HIOXYNRFSXKIMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by Kinase seeker split luciferase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 408.5, ALogP 5.11, HBA 6, HBD 1, PSA 72.31, QED 0.34
Compound (SMILES): COC(=O)C(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: XUTRAIFRJXUIET-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 494.35, ALogP 4.19, HBA 8, HBD 2, PSA 104.29, QED 0.39
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2sc(CN3CCC4(C=Cc5ccccc54)CC3)nc2C)cc1
InChIKey: IBBXYPXDPQQROL-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 512.68, ALogP 6.17, HBA 5, HBD 1, PSA 62.66, QED 0.37
Compound (SMILES): O=C(NCC1(O)CC1)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: CKLLZSBEJCDVBN-NHCICSSKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 611.55, ALogP 5.4, HBA 4, HBD 2, PSA 83.47, QED 0.34
Compound (SMILES): C[C@H]1CN(c2ccc(C#N)cn2)C[C@H](C)N1C(=O)CCS(=O)(=O)c1cccc2ncsc12
InChIKey: ATBVLZXTMDSNSB-HOTGVXAUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.59, ALogP 2.85, HBA 8, HBD 0, PSA 107.26, QED 0.57
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(-c3noc(=O)[nH]3)ccc21
InChIKey: HIWACFCMYGVJKY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 25 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 282.3, ALogP 2.51, HBA 5, HBD 1, PSA 87.61, QED 0.8
Compound (SMILES): COc1cc(O)c([C@@H]2O[C@H](CO)C(F)(F)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CCO2
InChIKey: GFLPLGDXQJVIEY-IVAOSVALSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as reduction in [14C]-methyl-alpha -D-glucopyranoside accumulation
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 438.42, ALogP 1.72, HBA 7, HBD 4, PSA 108.61, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(OCCN[N+]3(C)CCN(c4ccc(/C=C5\Cc6cc(OC)c(OC)cc6C5=O)cc4)CC3)cc1)C2.[Br-]
InChIKey: SCTFPYZRNPHIDK-CCEYPMHASA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 716.86, ALogP 6.22, HBA 9, HBD 1, PSA 95.56, QED 0.1
Compound (SMILES): CCCCN(c1nc2ccccc2o1)[C@H](C)c1ccc(-c2ccc(Cl)cc2-c2nnn[nH]2)cc1
InChIKey: GUGKHCFGZNIOGX-QGZVFWFLSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 472.98, ALogP 6.7, HBA 6, HBD 1, PSA 83.73, QED 0.27