lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c1-c1ccc2c(c1)OCC(C)(C)COc1cc(-c3[nH]c([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)nc3CC)ccc1-2
InChIKey: RQBLNFWQRHEUJK-KEAHXZLPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.219 nM (pChEMBL 9.65999984741211)
Descriptors: MW 895.11, ALogP 8.14, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CC[C@@H](C#N)C3)cc2)Oc2ccc(O)cc21
InChIKey: GBGBYTUKANTAHB-OORIHMLWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 468.55, ALogP 5.39, HBA 6, HBD 2, PSA 85.95, QED 0.5
Compound (SMILES): C[C@H]1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIKey: RSVBTLSIVBWMNF-LJQANCHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 364.49, ALogP 3.52, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(Cl)cc2)cc1
InChIKey: ROBGBDSQNMSQOC-LADGPHEKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2125 nM (pChEMBL 5.670000076293945)
Descriptors: MW 514, ALogP 3.41, HBA 5, HBD 2, PSA 118.8, QED 0.5
Compound (SMILES): COc1ccc(-c2cn(-c3ccnc4c3c(C(C)C)nn4-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)cn2)cc1
InChIKey: MJBRQGGXQBRHFU-AFARHQOCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 565.68, ALogP 5.22, HBA 9, HBD 3, PSA 133.11, QED 0.23
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2cn(-c4ccc(Cl)cc4)nn2)C3)n(C)c1=O
InChIKey: YNMJTZXCMZOEOI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.87, ALogP 0.68, HBA 10, HBD 0, PSA 95.77, QED 0.48
Compound (SMILES): O=C(Nc1ccc2[nH]c(=O)c3ccccc3c2c1)Oc1ccccc1
InChIKey: ZDXCRADVRFAQHG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 bromodomain 1/2 (2 to 1362 residues) expressed in s9f insect cells using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Alpha screen assay
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 330.34, ALogP 4.29, HBA 3, HBD 2, PSA 71.19, QED 0.54
Compound (SMILES): COc1cc(F)ccc1C(=O)Nc1cc(C#N)cnc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: DPXXREVVCJAWMV-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 482.46, ALogP 4.68, HBA 6, HBD 1, PSA 87.48, QED 0.55
Compound (SMILES): O=C(NO)c1cccc(OCc2ccc(/C=C/c3ccccc3)cc2)c1
InChIKey: UQZLLPPXCKTCFT-MDZDMXLPSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.4, ALogP 4.56, HBA 3, HBD 2, PSA 58.56, QED 0.39
Compound (SMILES): Cc1nn(-c2ccc(CCN)cc2)c(C)c1-c1ccc(F)cc1
InChIKey: JLZFDNAXRGOPKT-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6NXK8
Assay: Inhibition of pH 6.6-stimulated mouse ASIC1a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.39, ALogP 3.8, HBA 3, HBD 1, PSA 43.84, QED 0.8
Compound (SMILES): CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](C)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
InChIKey: CGKOZHXQPVVUIM-DSRMTXSPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 603.71, ALogP 5.94, HBA 8, HBD 0, PSA 64.76, QED 0.24
Compound (SMILES): N#CC1(c2cc(Nc3nc[nH]n3)c(O)c(NS(=O)(=O)c3cc(Br)ccc3O)c2)CCC1
InChIKey: FOGZDMZPYDJTOI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 505.35, ALogP 3.47, HBA 8, HBD 5, PSA 164.02, QED 0.32
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2cccc(F)c12
InChIKey: DHBLMEZBOILHCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin2 recruitment after 90 mins in presence of CP55940 at EC20 concentration by pathhunter beta-arrestin assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 360.39, ALogP 5.38, HBA 2, HBD 1, PSA 58.93, QED 0.38
Compound (SMILES): O=C(CCN1CCc2ccccc2C1)Nc1cccc2ncccc12
InChIKey: OLMXXZRDXLCJHU-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.42, ALogP 3.62, HBA 3, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)NC(=O)NCCCCc1cn(CCCNC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](C)c4ccc5c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc5c4C3(C)C)C(C)(C)c3c2ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc32)nn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YLKYYVQJZJRLGX-OZWQSEJJSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4R expressed in CHO cells incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 2075.46
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O)C(C)C
InChIKey: JSDFRYYMXQALSD-VNGDHYGUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1891.13
Compound (SMILES): O=C(C1CC1)N1CCSC(c2ccco2)CC1
InChIKey: RAZRNPVAFGNPNS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by PrOF NMR assay
Measurement: Kd = 230000 nM (pChEMBL 3.640000104904175)
Descriptors: MW 251.35, ALogP 2.7, HBA 3, HBD 0, PSA 33.45, QED 0.81
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)NCCCNC(=O)/C=C/c1cccc(O)c1
InChIKey: DBNMGNOATQUFKE-GFULKKFKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 366.42, ALogP 2.45, HBA 4, HBD 4, PSA 98.66, QED 0.43
Compound (SMILES): O=C(Nc1nc2cc(-c3cccs3)ccn2n1)c1cccc(Cl)c1
InChIKey: DWDRTMRRPUJUJI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.82, ALogP 4.36, HBA 5, HBD 1, PSA 59.29, QED 0.59
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc(-c2c(C)cccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIKey: HZAQQQJYXGYJGM-AREMUKBSSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ-R expressed in HEK293 cells assessed as inhibition of forskolin- stimulated cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 503.6, ALogP 7.17, HBA 3, HBD 3, PSA 95.08, QED 0.21
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)c2ncccc12
InChIKey: RDMJFWMKLMQCCE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.44, ALogP 2.5, HBA 6, HBD 2, PSA 116.67, QED 0.62
Compound (SMILES): Cc1cc(C)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)cc1
InChIKey: AWSZFCZAYVENEU-LZMGQMCUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 541.69, ALogP 2.34, HBA 7, HBD 6, PSA 139.48, QED 0.29
Compound (SMILES): CC(C)[C@]12C[C@@H](OCCO)[C@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1
InChIKey: VSRTWNNMJPDXQM-CHJONEGKSA-N
Target: TRPC4/TRPC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48995
Assay: Antagonist activity at TRPC4/TRPC1 in human A498 cells assessed as reduction in englerin A-induced calcium entry preincubated for 30 mins followed by englerin A addition by fluorescence method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 428.57, ALogP 4.24, HBA 5, HBD 1, PSA 64.99, QED 0.52
Compound (SMILES): NCCNc1ccc(N2C(=O)CN(C3CCCCC3)C(=O)c3ccc(Cl)cc32)cc1
InChIKey: MQBMWNMCQIYUGF-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at human PTHR1 expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.95, ALogP 4.16, HBA 4, HBD 2, PSA 78.67, QED 0.75
Compound (SMILES): CCC(CC)O[C@@H]1C=C([B-](F)(F)F)C[C@H](NC(=N)N)[C@H]1NC(C)=O.[K+]
InChIKey: XCIXZXXBKMZLEK-LUHWTZLKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by fluorometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.19
Compound (SMILES): CN(C(=O)c1ccccc1O)c1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: VUYCCCPZDOPIEM-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.94, ALogP 4.28, HBA 4, HBD 1, PSA 64.09, QED 0.65
Compound (SMILES): N#CN1CCO[C@@H](C(=O)Nc2cc(-c3cccc4[nH]ncc34)ncn2)C1
InChIKey: JTTWNWCAMBVTLE-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.35, ALogP 1.14, HBA 7, HBD 2, PSA 119.82, QED 0.68
Compound (SMILES): O=c1cc(OCCCCN2CCN(c3ncccn3)CC2)c2ccccc2o1
InChIKey: MSVVUQNORHHFQP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's method
Measurement: IC50 = 34810 nM (pChEMBL 4.460000038146973)
Descriptors: MW 380.45, ALogP 2.56, HBA 7, HBD 0, PSA 71.7, QED 0.46
Compound (SMILES): COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1
InChIKey: QLZFVKUNRWLYPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 431.41, ALogP 4.56, HBA 5, HBD 0, PSA 64.55, QED 0.61
Compound (SMILES): CC(=O)NCCCC[C@](C)(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CNC(C)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: LWXFDJFSUAWXTC-ZOAIAZCUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1795.08
Compound (SMILES): NC(=S)N/N=C/c1cc(COC(=O)C2CCCCC2)cs1
InChIKey: PIUKQQVDJKQORB-FRKPEAEDSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate measured for 150 secs by spectrophotometric analysis
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 325.46, ALogP 2.54, HBA 5, HBD 2, PSA 76.71, QED 0.38
Compound (SMILES): N#Cc1cncc(N2CCC(c3n[nH]c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)c1
InChIKey: KBYRPOAKLSKEQK-UKRRQHHQSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 406.37, ALogP 2.02, HBA 6, HBD 3, PSA 117.93, QED 0.7
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(C(C)(F)F)c(O)cc2Br)C1=O
InChIKey: YBWJUWIMSMAIFL-WMZJFQQLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 378.19, ALogP 3.93, HBA 4, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CC[C@@]32OC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1
InChIKey: UCKMXJHUPXWWEG-BKMJKUGQSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate and [3H]acetyl-CoA addition and measured after 60 mins by scintillation counting analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 558.49, ALogP 3.7, HBA 7, HBD 0, PSA 93.97, QED 0.46
Compound (SMILES): Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C4CCN(C)CC4)cc3)nc12
InChIKey: XTEDLLOZIRDMGM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 351.43, ALogP 3.85, HBA 3, HBD 1, PSA 48.99, QED 0.76
Compound (SMILES): CCn1ccnc1[C@]1(CNC(=O)c2cc3cc(C(F)(F)F)ccc3o2)NC(=O)NC1=O
InChIKey: CVBUIFHDZMEAIE-SFHVURJKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human ADAMTS4 using 43-mer VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG as substrate measured after 3 hrs by AlphaScreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.36, ALogP 2.13, HBA 6, HBD 3, PSA 118.26, QED 0.53
Compound (SMILES): CC1=C(C2CCC(O)CC2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: PYGRGHWGZMRIBC-FEPYILBSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 467.58, ALogP 5.13, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2-c2ccccc2)ccc1C
InChIKey: DSQZWPCNUFATOQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 549.68, ALogP 6.48, HBA 7, HBD 2, PSA 78.96, QED 0.23
Compound (SMILES): CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cc(CN2CCN(C)CC2)c(O)c(Cl)c1C
InChIKey: DCMCGGYUUNYUDN-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 581.14, ALogP 5.41, HBA 8, HBD 2, PSA 99.02, QED 0.27
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)OCC)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: NCAMRNBZJLTWKF-YFNKSVMNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 660.72, ALogP 3.11, HBA 10, HBD 5, PSA 213.81, QED 0.03
Compound (SMILES): O=c1ccn(COCCOP(=S)(S)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
InChIKey: GURWESIIDSQNMW-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cell membranes using pNP-TMP as substrate preincubated for 3 mins followed by substrate addition and measured after 15 mins by Dixon plot analysis
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 458.24, ALogP -0.09, HBA 10, HBD 5, PSA 186.61, QED 0.18
Compound (SMILES): CC(C)(O)CC(C)(C)Nc1nc(-c2ccncc2C#N)nc2cnccc12
InChIKey: BSHBIZYJZUBBQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 362.44, ALogP 3.31, HBA 7, HBD 2, PSA 107.61, QED 0.72
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CCJVTCXLUWYFKP-ASUJDRCNSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 836, ALogP -2.14, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(CC5CC5)nnc4C3)cc1)C2=O
InChIKey: PGGOMVDSVVGTHN-NDENLUEZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 469.5, ALogP 2.6, HBA 7, HBD 1, PSA 120.41, QED 0.57
Compound (SMILES): CNc1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIKey: GWNNAXLBTUZVHG-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-techne. Incubate for 20 hours at room temp on a plate shaker.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 359.48, ALogP 3.14, HBA 6, HBD 2, PSA 85.08, QED 0.73
Compound (SMILES): Cc1cc(Cl)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]1CCO2
InChIKey: GPTXVAMKJRVWAD-VGOFRKELSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as reduction in amyloidbeta 40 level after 24 hrs by cell-based sandwich ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.99, ALogP 3.23, HBA 7, HBD 2, PSA 123.74, QED 0.69
Compound (SMILES): O=C1NCCc2cc(-c3cccc(Cl)c3)ccc21
InChIKey: VYSHKUXCRTVUNN-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 257.72, ALogP 3.29, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1ccccc1OCCNC[C@@H](O)c1cccc2[nH]c3ccccc3c12
InChIKey: MXJRVEPRXNSZKO-HXUWFJFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in CHO cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 376.46, ALogP 4.03, HBA 4, HBD 3, PSA 66.51, QED 0.41
Compound (SMILES): CCOC(=O)CCCCOc1cc2oc3cc4c(c(O)c3c(=O)c2c(CC=C(C)C)c1OC)C=CC(C)(C)O4
InChIKey: DGMLKMDLOMIMGJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.62, ALogP 6.47, HBA 8, HBD 1, PSA 104.43, QED 0.14
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)c2cc1OC
InChIKey: CJPXSIOUUBEPIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 462.43, ALogP 3.51, HBA 7, HBD 0, PSA 77.02, QED 0.57
Compound (SMILES): CC(C)CNC(=O)n1c(=O)oc2cc(C3CCCN(C)C3)ccc21
InChIKey: DZNFAMQJSGEPGT-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 331.42, ALogP 2.62, HBA 5, HBD 1, PSA 67.48, QED 0.94
Compound (SMILES): NCc1ccc(S(=O)(=O)c2ccccc2)s1
InChIKey: ORJXSVLLDNVYIZ-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 253.35, ALogP 2.04, HBA 4, HBD 1, PSA 60.16, QED 0.91
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(N5CC6(CCC6)OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: KOCKRLXIALNHIH-VGTOOOLASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using relaxed pHOT-1 DNA as substrate after 60 mins by ethidium bromide-based gel electrophoresis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 513.48, ALogP 1.74, HBA 9, HBD 2, PSA 143.31, QED 0.55
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1ccc(Cl)cc1
InChIKey: HNCHNZXBANLMCC-RHZNCDFESA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 2 to 6 mins
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 772.16, ALogP 2.46, HBA 18, HBD 0, PSA 215.56, QED 0.2
Compound (SMILES): CS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)cnc21
InChIKey: MNYIUJVIOVSOML-UHFFFAOYSA-N
Target: Protein M2-1 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P04545
Assay: Viral Cytopathic Effect (CPE) Assay: To measure anti-RSV activity of compounds, 96-well plates are seeded with 6×103 cells per well in Dulbecco's modified Eagle's medium (DMEM) containing 10% fetal bovine serum (FBS). Cells are infected the next day with sufficient RSV Long strain (ATCC) to produce an approximately 80-90% cytopathic effect after 6 days, in the presence of serial half-log diluted compound in a total volume of 200 μA per well. The viability of cells is assessed after 6 days using Cell Counting kit-8 (Dojindo Molecular Technologies). The absorbance at 450 nm and referenced at 630 nm is measured to determine 50% effective concentration (EC50)The compounds of the present invention were tested for their anti-RSV activity, and the activation as described herein. The Examples were tested in the above assay and found to have EC50 of about 0.0001 μM to about 10 μM. Particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 1 μM. Further particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 0.1 μM.
Measurement: EC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 430.92, ALogP 2.71, HBA 6, HBD 0, PSA 85.16, QED 0.62
Compound (SMILES): Cc1nnc2ccc(C(=O)NC3CN(c4ncccc4Cl)C3)cc2c1C
InChIKey: BCWNKOOJQAPTCS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization incubated with EC20 ACh for 140 secs and subsequent EC80 Ach addition further incubated for 120 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 367.84, ALogP 2.91, HBA 5, HBD 1, PSA 71.01, QED 0.77
Compound (SMILES): CCC(=O)N1CCc2c(sc3ncn(CCc4cc(OC)ccc4OC)c(=O)c23)C1
InChIKey: QOHHZEULBRJCHF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 427.53, ALogP 3.01, HBA 7, HBD 0, PSA 73.66, QED 0.6
Compound (SMILES): N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccccc1
InChIKey: BVTKIDUJDDUWNM-RGVLZGJSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition for 30 secs and measured after 1 hr by microplate reader based enzyme immunoassay
Measurement: IC50 = 204.72 nM (pChEMBL 6.690000057220459)
Descriptors: MW 351.39, ALogP 2.14, HBA 6, HBD 1, PSA 114.13, QED 0.73
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: KQHFMARZJJGTTG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D3 receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 454.04, ALogP 5.4, HBA 4, HBD 1, PSA 35.58, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccc(F)cc2)ccc1Oc1cccc(Cl)c1
InChIKey: AGBQEFNERWJSKH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 434.88, ALogP 4.1, HBA 4, HBD 2, PSA 98.49, QED 0.61
Compound (SMILES): Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)nc1)C1CCCC1
InChIKey: TYFSLOVLXQLKNT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 477.99, ALogP 6.04, HBA 4, HBD 2, PSA 92.18, QED 0.41
Compound (SMILES): COCCn1c(=O)n(CC(C)(C)C)c(=O)c2c(C)csc21
InChIKey: FSTXMVLMOVZEIV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 310.42, ALogP 2.23, HBA 6, HBD 0, PSA 53.23, QED 0.87
Compound (SMILES): CCCN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc(Br)ccc21
InChIKey: JFPKXQQUUHSPLW-PGMHBOJBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9403.9 nM (pChEMBL 5.03000020980835)
Descriptors: MW 437.32, ALogP 2.67, HBA 5, HBD 2, PSA 104.86, QED 0.7
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3cc(OC)cc(OC)c3)cc2)nc2ccccc21
InChIKey: DFGRUOZUEZDKAO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.54, ALogP 5.5, HBA 5, HBD 2, PSA 77.41, QED 0.38
Compound (SMILES): C/C(=C\CC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)cccc5OC431)C2=O)CCl
InChIKey: XSUMGGSPIFUWBF-KPKJPENVSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6x-His tagged human recombinant full length Hsp90alpha ATPase preincubated for 0.5 hrs followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 15290 nM (pChEMBL 4.820000171661377)
Descriptors: MW 414.89, ALogP 3.97, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): CCN(CCOc1ccccc1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: CLKDYOBUWIOCRJ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 370.46, ALogP 4.6, HBA 5, HBD 0, PSA 51.14, QED 0.48
Compound (SMILES): C=CC(=O)N1CCN2c3ncnc4cc(-c5c(O)cccc5Cl)c(Cl)c(c34)OC[C@@H]2C1
InChIKey: VMKFPBLRGRERNR-LBPRGKRZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP loaded biotin-labeled KRAS G12C mutant (unknown origin) assessed as reduction in guanine nucleotide exchange preincubated for 4 hrs followed by GST-RAF-RBD addition in presence of GTPgammaS by FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 457.32, ALogP 3.9, HBA 6, HBD 1, PSA 78.79, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: YVJSQTSJTRBYRA-KXCKDURISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1971.17
Compound (SMILES): CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1cccc(F)c1)C(=O)O
InChIKey: FJWIGQNSARCFBX-KGENOOAVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 569.55, ALogP 7.83, HBA 5, HBD 1, PSA 77.88, QED 0.15
Compound (SMILES): c1ccc(Oc2ccc(-c3noc(-c4ccc(C5=NCCN5)cc4)n3)cc2)cc1
InChIKey: FHHHAHJRCJIUIR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 382.42, ALogP 4.55, HBA 6, HBD 1, PSA 72.54, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1Cn1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cc1C(=O)N1CCOCC1
InChIKey: UWZRVLAKYSHNQP-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 532.07, ALogP 4.48, HBA 8, HBD 1, PSA 98.58, QED 0.5
Compound (SMILES): C[C@H]1C(=O)N(c2c(F)c(F)c(F)c(F)c2F)C(=O)N1Cc1ccccc1
InChIKey: FNMNZBMGWFGLHS-QMMMGPOBSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at SMO in mouse NIH/3T3 cells harboring Gli-responsive firefly luciferase gene assessed as inhibition of SAG-induced response preincubated for 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 1533 nM (pChEMBL 5.809999942779541)
Descriptors: MW 370.28, ALogP 3.74, HBA 2, HBD 0, PSA 40.62, QED 0.36
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2c(Cl)cccc2N2CCOCC2)CC1
InChIKey: MMEDAUQDZWXSPI-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of PLA2G7 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.84, ALogP 3.92, HBA 5, HBD 0, PSA 45.25, QED 0.6
Compound (SMILES): Cc1ccc(CNC(=O)CN(CCCCCC(=O)Nc2ccccc2N)C(=O)c2cc(C)cc(C)c2)cc1
InChIKey: TUQZMESLDYEUSM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal His/FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 514.67, ALogP 5.15, HBA 4, HBD 3, PSA 104.53, QED 0.23
Compound (SMILES): N/C(=N\O)c1cccc(/C=C/c2ccnc(-c3ccccc3O)c2)c1
InChIKey: LSNJXCLQOPXVDI-CMDGGOBGSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 peptide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 331.38, ALogP 3.72, HBA 4, HBD 3, PSA 91.73, QED 0.29
Compound (SMILES): Cl.O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(N3CCNCC3)ccc21
InChIKey: VOWMHZJQWGXUCF-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 394.48, ALogP 2.58, HBA 6, HBD 2, PSA 79.51, QED 0.63
Compound (SMILES): COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc(-c6ccccc6)c5)c4F)nn3)cc12
InChIKey: QRDCOOSKIFYKIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 559.56, ALogP 4.96, HBA 8, HBD 2, PSA 127.68, QED 0.28
Compound (SMILES): O=S(=O)(Nc1nc2cc(-c3ccccc3)ccn2n1)c1cccc(Cl)c1
InChIKey: IJDMCRIWHGIZFK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.85, ALogP 3.85, HBA 5, HBD 1, PSA 76.36, QED 0.58
Compound (SMILES): CC(C)Nc1nc(-c2ccccn2)ncc1Cc1ccccc1F
InChIKey: BTERLLMFVSXVMY-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.39, ALogP 4.09, HBA 4, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): O=C(CCCn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1cccc(Cl)c1
InChIKey: ZOUVKUQPPAJNCP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal GST-tagged human PARP1 expressed in a Baculovirus infected Sf9 insect cells using biotinylated substrate incubated for 1 hr by colorimetric method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 417.9, ALogP 5.14, HBA 4, HBD 1, PSA 63.99, QED 0.47
Compound (SMILES): O=C(O)C1CCCN(C/C=C\CC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIKey: KZOXHIOCUVUEIW-KHPPLWFESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cell membranes preincubated for 10 mins followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 425.57, ALogP 5.76, HBA 2, HBD 1, PSA 40.54, QED 0.37
Compound (SMILES): CC(C)OCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WCHJBACVJHXLGX-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR catalytic domain (668 to 1210 residues) expressed in baculovirus expression system using TK-biotin peptide as substrate measured after 10 mins by HTRF assay
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 501.99, ALogP 5.03, HBA 7, HBD 2, PSA 88.61, QED 0.28
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: ZTYFAHJYJYEPMP-DNSOTVEHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1781.1
Compound (SMILES): CC(C)N(CC(=O)Nc1ccccc1)C(=O)COc1ccc(C(F)(F)F)cc1
InChIKey: IAVCLDSBZITVFN-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 394.39, ALogP 3.96, HBA 3, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NC3(CO)CC3)c2)nc(C(F)(F)F)c1
InChIKey: WBKQVDTZRBXODD-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 381.35, ALogP 2.61, HBA 5, HBD 3, PSA 97.47, QED 0.71
Compound (SMILES): CCCCc1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@@H]2c1ccccc1
InChIKey: BBZLWTBYRCYMJK-HXUWFJFHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization incubated for 30 mins measured after 180 seconds by calcium-4 dye based FLIPR assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 462.9, ALogP 5.54, HBA 4, HBD 0, PSA 51.02, QED 0.5
Compound (SMILES): COc1ccc(N2CN=c3s/c(=C/c4ccc(F)cc4)c(=O)n3C2)cc1
InChIKey: DEKYVCSZRCRCQG-LICLKQGHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 369.42, ALogP 1.94, HBA 6, HBD 0, PSA 46.83, QED 0.71
Compound (SMILES): COC(=O)C1=C(C(C)(C)C)NC(=S)N[C@H]1/C=C/c1ccc(F)cc1
InChIKey: CIJDGRZUJKXCNG-RSPDNQDQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as reduction in nitrophenol production using pNPP as substrate incubated for 30 mins by EnVisionMultilable plate reader based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.44, ALogP 3.16, HBA 3, HBD 2, PSA 50.36, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc([C@H]2CCC[C@H](c3ccc(NC(C)=O)nn3)C2)nn1
InChIKey: YZELSSJQDSPNPP-KBPBESRZSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) assessed as NADH formation using 1.8 to 13 mM glutamine as substrate preincubated for 60 mins by resorufin dye based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.41, ALogP 2.62, HBA 6, HBD 2, PSA 109.76, QED 0.87
Compound (SMILES): Cc1nn(C)c2ccnc(NC3CCCCC3)c12
InChIKey: MEEQWNOMNHZOBZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.34, ALogP 3.02, HBA 4, HBD 1, PSA 42.74, QED 0.88
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C(N)=O)cc2)[nH]n1
InChIKey: WKKFDAKDVQTOTA-IAGOWNOFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by microbeta scintillation counting method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 434.5, ALogP 2.85, HBA 6, HBD 3, PSA 135.76, QED 0.51
Compound (SMILES): CC(C)Cc1nnc(SCc2ccc(C(=O)Nc3ccc4ncccc4c3)cc2)n1Cc1ccccc1
InChIKey: PIQAGDWZXPGPCR-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of N-terminal His6-tagged PDEdelta (unknown origin) expressed in Escherichia coli BL21(DE3)-condon plus-RIL cells after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 507.66, ALogP 6.62, HBA 6, HBD 1, PSA 72.7, QED 0.23