lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3cccc(Oc4ccccc4)c3)ccc12
InChIKey: BDMDKGVLDDBIFR-NRFANRHFSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 529.57, ALogP 7.27, HBA 5, HBD 3, PSA 74.86, QED 0.22
Compound (SMILES): Nc1nn2c(-c3ccc(F)cc3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: PEGVFQMGKHGCER-WCWDXBQESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 411.42, ALogP 3.18, HBA 8, HBD 2, PSA 141.09, QED 0.5
Compound (SMILES): CNS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4ccc(O)cc4C)ccc32)cc1
InChIKey: LRZLWEPJKYOTMH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 506.63, ALogP 4.21, HBA 5, HBD 3, PSA 111.63, QED 0.48
Compound (SMILES): CC(C)Oc1cncc(C(=O)Nc2c[nH]nc2C(=O)Nc2ccc(OC3CCN(C)CC3)nc2)c1
InChIKey: YXILMKSTKWCDIJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1779 nM (pChEMBL 5.75)
Descriptors: MW 479.54, ALogP 2.96, HBA 8, HBD 3, PSA 134.36, QED 0.45
Compound (SMILES): Cc1c(-c2cccs2)nc2ccc(Br)cc2c1C(=O)NCCc1cccnc1
InChIKey: OZNJZQNGFAXOPO-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 452.38, ALogP 5.4, HBA 4, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): CC(C)OC(=O)N1CCC(n2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ncc4cn3)cn2)CC1
InChIKey: BXMJYIORZOCOHW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 488.55, ALogP 3.66, HBA 9, HBD 1, PSA 120.06, QED 0.46
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(C)c(O)c2)c(F)c1
InChIKey: SMNSHRFMQNHFJB-SJCJKPOMSA-N
Target: Formyl peptide receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88536
Assay: Agonist activity at mouse FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 391.37, ALogP 2.39, HBA 4, HBD 4, PSA 99.69, QED 0.64
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1
InChIKey: XIGKBDRHXWMIII-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 520.62, ALogP 3.21, HBA 11, HBD 1, PSA 145.51, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1)NCCCNC(=O)/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1
InChIKey: RMFKJHOSIFDLKJ-RVSCTIAXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in human U2OS cells assessed as inhibition of E2-induced transactivation measured after 21 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 706.93, ALogP 9.98, HBA 4, HBD 4, PSA 98.66, QED 0.09
Compound (SMILES): CN1CCCC1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(Br)cc2)cc1.Cl
InChIKey: ZBOQIIBJBGASRG-DHKWPOFJSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to GST-tagged ERRbeta LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 520.51, ALogP 7.04, HBA 3, HBD 1, PSA 32.7, QED 0.29
Compound (SMILES): Nc1nc(Cl)c2ccn(Cc3ccc(C(=O)Nc4cc(F)ccc4N)cc3)c2n1
InChIKey: JENFTFNORBJWMJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate by Fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.84, ALogP 3.69, HBA 6, HBD 3, PSA 111.85, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ncc(N3CCN(C)CC3)s2)c1
InChIKey: OGMXGSAAVJTTCI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.47, ALogP 2.27, HBA 6, HBD 2, PSA 77.57, QED 0.79
Compound (SMILES): Cn1c(-c2ccccc2)nc2ccc(Oc3ccc(O)c(C(C)(C)C)c3)cc21
InChIKey: BJNXJEAIZGYIIW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full-length PPARgamma (unknown origin) expressed in MG63 cells assessed as transcriptional activation incubated for 18 hrs by dual-Glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 6.04, HBA 4, HBD 1, PSA 47.28, QED 0.48
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)nccc5[nH]4)c3n2)c1
InChIKey: BHZZFKIHIVBDBD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 494.6, ALogP 5.68, HBA 6, HBD 3, PSA 115.48, QED 0.27
Compound (SMILES): Cc1ccc(-n2c(CC(C)C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: FRTXYGKAPYWUDO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in HEK293 cells assessed as potentiation of dopamine-induced cAMP accumulation by measuring dopamine EC50 at 50 uM measured after 30 mins by HitHunter assay (Rvb = 214 nM)
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 373.46, ALogP 3.74, HBA 5, HBD 0, PSA 56.89, QED 0.51
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)c2cc1OC
InChIKey: UMVARAZJYYZKEH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/F691L double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 5.86 nM (pChEMBL 8.229999542236328)
Descriptors: MW 480.5, ALogP 6.11, HBA 7, HBD 2, PSA 107.74, QED 0.34
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2cnc(CN3CCC4(C=Cc5ccccc54)CC3)s2)cc1
InChIKey: LJLSDEMEFGKOKZ-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full-length Prolink-tagged GPR40 fused with EA-tagged beta-arrestin expressed in human HEK293 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 498.65, ALogP 5.86, HBA 5, HBD 1, PSA 62.66, QED 0.39
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(C)ccc4n3)C2)cc1
InChIKey: CTFVTQDBNNPXAX-LJQANCHMSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (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 403.49, ALogP 3.61, HBA 5, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6[nH]5)cc4)oc23)CC1
InChIKey: NBOBLXOZHBALAX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin T in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.58, ALogP 5.62, HBA 7, HBD 3, PSA 102.59, QED 0.3
Compound (SMILES): CC(C)(O)CNc1nc(Nc2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: DHTXNDNLQILJAY-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wild type IDH2 (unknown origin) assessed as reduction in NADPH production using sodium(D)-isocitrate and NADP as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.4, ALogP 3.88, HBA 7, HBD 3, PSA 95.85, QED 0.57
Compound (SMILES): CN(C)C/C=C/C(=O)N(C)c1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: LNYCRXZEMSCWFG-VHTFYLNKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (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 = 100 nM (pChEMBL 7)
Descriptors: MW 458.57, ALogP 3.04, HBA 6, HBD 1, PSA 81.67, QED 0.55
Compound (SMILES): CC1CCCN(CCCCCCOc2ccc3oc4ccc(Cl)cc4c(=O)c3c2)C1
InChIKey: HAIDCJHWMODKNB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 427.97, ALogP 6.27, HBA 4, HBD 0, PSA 42.68, QED 0.31
Compound (SMILES): COc1cccc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)c(=O)n12
InChIKey: ARQGCXDJOBWYMU-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 360.8, ALogP 2.04, HBA 6, HBD 1, PSA 77.63, QED 0.75
Compound (SMILES): CN1CC[C@@H](c2c(OP(=O)(O)O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO
InChIKey: LXRJNNLNUWGVCX-OCCSQVGLSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf9 cells using GST-retinoblastoma (776 to 928 residues) as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 481.83, ALogP 3.07, HBA 7, HBD 4, PSA 140.67, QED 0.4
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1coc2ccccc2c1=O
InChIKey: YYQSIEUYVCJQSZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated with enzyme for 15 mins followed incubation with substrate for 20 mins by Amplex red reagent based fluorescence based analysis
Measurement: IC50 = 17680 nM (pChEMBL 4.75)
Descriptors: MW 362.43, ALogP 3.19, HBA 4, HBD 1, PSA 62.55, QED 0.77
Compound (SMILES): Cn1cc(-c2cnc(Nc3cnc(C#N)cn3)cc2NC[C@H]2CNCCO2)cn1
InChIKey: HGYKCQUYMKJVQI-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells by radioligand binding assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 391.44, ALogP 1.29, HBA 10, HBD 3, PSA 125.6, QED 0.57
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5ccncc5[nH]4)c3c2)c1)C1CC1
InChIKey: BFQWRZCMQYENNR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 395.43, ALogP 3.91, HBA 5, HBD 3, PSA 112.24, QED 0.43
Compound (SMILES): Cc1ccc(N2CCN(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: YLSJQGSPJAIOOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 by stopped-flow CO2 hydration assay
Measurement: Ki = 451.9 nM (pChEMBL 6.340000152587891)
Descriptors: MW 402.52, ALogP 1.08, HBA 5, HBD 2, PSA 95.74, QED 0.75
Compound (SMILES): C=CC(=O)N1CCCc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21
InChIKey: MHPRDIRNBCRGKO-HXUWFJFHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (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 = 100 nM (pChEMBL 7)
Descriptors: MW 427.51, ALogP 3.42, HBA 5, HBD 1, PSA 78.43, QED 0.65
Compound (SMILES): CCNc1ncc2c(n1)N(CC)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O
InChIKey: KHEAUDGDAOTKCC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ uptake incubated for 20 mins before ASP+ addition and measured after 90 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.45, ALogP 2.75, HBA 8, HBD 1, PSA 100.28, QED 0.71
Compound (SMILES): C=CCOc1ccc2occc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: CSTYJUKZFXDVEQ-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 243.31, ALogP 3.06, HBA 3, HBD 1, PSA 48.39, QED 0.82
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: FLFNAHDPAHKVGI-ZKUUFLNTSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from human NPFFR1 expressed in CHO cell membrane incubated for 1 hr by Topcount counting method
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1014.29
Compound (SMILES): COc1cc(OC)c2c(N3CCS(=O)(=O)CC3)nc(-c3cc(C)c(OCCCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: YRUAJZFECDBHMT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full-length C-terminal FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 135.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 572.68, ALogP 3.61, HBA 10, HBD 2, PSA 140.18, QED 0.2
Compound (SMILES): COc1cc(OC)cc(-c2noc(N3CCN(C)C4(CCN(c5ccnc(C)c5)CC4)C3)n2)c1
InChIKey: NZYTZRHHBAJPKN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase PRDM9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQV7
Assay: Binding affinity to PRDM9 (unknown origin) (195 to 415 residues) assessed as dissociation constant measured at 60 to 120 secs in presence of SAM by by surface plasmon resonance assay
Measurement: Kd = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 464.57, ALogP 3.25, HBA 9, HBD 0, PSA 79.99, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cccc(-c2nnc(-c3cccs3)o2)c1
InChIKey: FNSSXSZONBGFAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped flow CO2 hydrase assay
Measurement: Ki = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 307.36, ALogP 2.11, HBA 6, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2sc(-c3cnn(C)c3)nn12
InChIKey: AMVSPCWTSDZDPI-NSHDSACASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 361.43, ALogP 3.29, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@H]4CC[C@H](O)CC4)n3)cc12
InChIKey: ICAXEGHQEDAHIQ-HDJSIYSDSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 323.4, ALogP 3.04, HBA 5, HBD 3, PSA 86.72, QED 0.69
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3c(C)cc(=O)oc3c2)c(F)c1
InChIKey: DJHMGIJYNLTEAW-XBXARRHUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 816.7 nM (pChEMBL 6.090000152587891)
Descriptors: MW 353.35, ALogP 3.9, HBA 4, HBD 1, PSA 68.54, QED 0.57
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2cccc([N+](=O)[O-])c2)c1)c1ccccc1
InChIKey: HGHIDBNTOMZSTP-UHFFFAOYSA-N
Target: Sentrin-specific protease 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HI0
Assay: Inhibition of recombinant human SNEP5 (567 to 755 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 537.6, ALogP 6.57, HBA 6, HBD 2, PSA 110.57, QED 0.16
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: AWFGXHAQIOOJCD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 502.58, ALogP 5.96, HBA 3, HBD 1, PSA 32.34, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CC[N+](C)(Cc4cccc(Cl)c4)CC3)cc1)C2.[Br-]
InChIKey: KRNSSLCAMULTCN-CFYFISJPSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Non competitive inhibition of human plasma BuChE using varying levels of butyrylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 504.05, ALogP 5.65, HBA 4, HBD 0, PSA 38.77, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: UEVIEGLUPJPGTQ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human coagulation factor XIIA using Boc-Gln-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.36, ALogP 1.98, HBA 5, HBD 2, PSA 100.63, QED 0.77
Compound (SMILES): CNc1cc(Oc2cc(C(=O)Nc3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIKey: HXKJJIMUMNPQQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of MAP4K2 (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 500.53, ALogP 4.64, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): OC1CC=C(c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c23)CC1
InChIKey: PLPINOJFYBYYDH-VYRBHSGPSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.5, ALogP 4.74, HBA 5, HBD 4, PSA 85.86, QED 0.45
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(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=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](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)CSSC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=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](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)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: GPQQHLJWDSIJDW-IXNPVOJSSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human RXFP4 expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production by pCRE beta-galactosidase reporter assay
Measurement: EC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 4442.23
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3cccc4ccccc34)cnc2O1
InChIKey: URMOBYCGCJWSHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 220.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 309.35, ALogP 3.59, HBA 4, HBD 0, PSA 56.26, QED 0.64
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O)C(C)C
InChIKey: MGDUVZCMXVPBFU-FWGCVNADSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 696.85, ALogP 1.73, HBA 6, HBD 7, PSA 212.6, QED 0.07
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccnc(-c3c(F)cccc3F)n2)C[C@@H](O)[C@]1(C)O
InChIKey: GOFOMUKPTQCOQX-FTMGGNRSSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.48, ALogP 3.69, HBA 6, HBD 3, PSA 108.23, QED 0.55
Compound (SMILES): CS(=O)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: NUMHIIKAGFNIFT-NSHDSACASA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.46, ALogP 3.21, HBA 6, HBD 3, PSA 99.77, QED 0.58
Compound (SMILES): COc1ccc2c(OCc3ccccc3)c(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)sc2c1
InChIKey: GCWWDRLWWFLMHB-UHFFFAOYSA-N
Target: Sentrin-specific protease 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HI0
Assay: Inhibition of recombinant human SNEP5 (567 to 755 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 528.66, ALogP 6.73, HBA 6, HBD 2, PSA 76.66, QED 0.22
Compound (SMILES): C#CCN1CCC(OC(=O)Nc2ccccc2)CC1
InChIKey: BHHRIKRORYKZPG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 19060 nM (pChEMBL 4.71999979019165)
Descriptors: MW 258.32, ALogP 2.33, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): C[C@@H](NCc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: WSLBPXOPHCNTLZ-QRQLOZEOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 396.94, ALogP 6.48, HBA 2, HBD 1, PSA 24.92, QED 0.53
Compound (SMILES): COP(C)(=O)NCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: PNWWIOCNZXFHEC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-Trp as substrate incubated for 48 hrs by Ehrlich reagent based assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 465.22, ALogP 3.08, HBA 8, HBD 4, PSA 133.9, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCCC(=O)Nc2ccc(C3CC3N)cc2)cc1
InChIKey: TYTLARZOLKJSJU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac) as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.54, ALogP 4.3, HBA 4, HBD 4, PSA 110.24, QED 0.4
Compound (SMILES): Cc1ncc(-c2ccc3cnc(NC(=O)c4ccc(OC(C)C)cc4)cc3c2)n1C
InChIKey: JABLEWAOICNLML-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 400.48, ALogP 4.98, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(O)c3ccc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: RSDODWDGOTXMEA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase Y181C 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 = 111.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 421.44, ALogP 4.85, HBA 6, HBD 2, PSA 105.62, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1cccc(-c2ccccc2)c1
InChIKey: HNKXJPOYCMLZTF-CUBQBAPOSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of hyodeoxycholicacid-based fluorescent tracer from recombinant human LXRbeta LBD (215 to 461 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins under shaking condition and measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 440.54, ALogP 5.93, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIKey: BDNQEZGZWYFOSD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2 (unknown origin) using casein as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 490.92, ALogP 4.94, HBA 5, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12
InChIKey: WZAVWVAEARSISR-HOCLYGCPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 381.43, ALogP 1.6, HBA 6, HBD 1, PSA 71.11, QED 0.86
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc2c(c1)CCC2)C(=O)NC
InChIKey: MHQJDNZHPIZRRV-HBMCJLEFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 by fluorometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 429.56, ALogP 2.31, HBA 4, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): CC(C)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccccc6F)nccc5[nH]4)c3c2)c1
InChIKey: BGKOSYHFXSNRLJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 463.52, ALogP 6.19, HBA 5, HBD 3, PSA 95.17, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(-c2ccccc2)c1
InChIKey: HNKXJPOYCMLZTF-UFHPHHKVSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of hyodeoxycholicacid-based fluorescent tracer from recombinant human LXRbeta LBD (215 to 461 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins under shaking condition and measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 440.54, ALogP 5.93, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2c(-c3cccs3)cccc12)N1CCOCC1
InChIKey: MEVRIMXMUOQIOW-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of AE147-FAM peptide binding to recombinant soluble form urokinase-type plasminogen activator receptor (unknown origin) expressed in S2 cells preincubated for 15 min followed by AE147-FAM peptide addition by fluorescence polarization assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 400.5, ALogP 5.1, HBA 4, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncnc(Nc3ccc(C(=O)N4CCCCC4)cc3)n2)c1
InChIKey: PIDFACDPHSZEFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) by ADP-Glo assay
Measurement: IC50 = 2616 nM (pChEMBL 5.579999923706055)
Descriptors: MW 443.51, ALogP 4.11, HBA 7, HBD 3, PSA 112.14, QED 0.47
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1NC(=O)CCl
InChIKey: UWWMLSOJAKHPMN-GEYIUBJWSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 C474S mutant using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 476.96, ALogP 4.79, HBA 3, HBD 4, PSA 103.09, QED 0.3
Compound (SMILES): CC(C)C(/C=C1\OC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: LJHNDLRPPVVCJF-JAIQZWGSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34980
Assay: Binding affinity to rat EP3
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 406.41, ALogP 4.22, HBA 4, HBD 2, PSA 88.26, QED 0.64
Compound (SMILES): Cn1cc(-c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c23)cn1
InChIKey: QAJSSTGAGZUFTN-AWEZNQCLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.46, ALogP 4.21, HBA 6, HBD 3, PSA 83.45, QED 0.44
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cncc(C)c3)oc12
InChIKey: JXWSDBRXIIKCBC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 160.7 nM (pChEMBL 6.789999961853027)
Descriptors: MW 377.4, ALogP 4.34, HBA 6, HBD 0, PSA 70.79, QED 0.49
Compound (SMILES): C[C@@H](CNC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: OQBCPXWUSRXRRH-OKZBNKHCSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 424.95, ALogP 6.37, HBA 2, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): CCn1c(C(N)=O)cc2c1-c1ccncc1OC2(C)C
InChIKey: HAUGVIAEKSQIGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Haspin Kinase Assay: The kinase assay relies on ADP-GloKM biochemical kinase assay (Promega). This is a luminescent kinase assay that measures ADP formed from a kinase reaction. Then ADP is converted into ATP, which is transformed into a light signal by Ultra-Glo Luciferase. The luminescent signal positively correlates with kinase activity. The assay measures the intrinsic ATPase activity (in the absence of peptidic substrate as phosphate acceptor).The enzyme was purchase from Invitrogen (PV5708) as the kinase domain of GST tagged recombinant human proteins.Assay conditions were as indicated by the kit manufacturers with the following adaptations:Assay buffer: 15 mM HEPES pH 7.4, 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 0.1 mg/ml BGGAssay volume: 20 μlIncubation time and temperature: 60 min at 30° C.Haspin concentration: 20 nMATP concentration: 150 μMTested compound: Serial 1:3 dilutionsFinal DMSO concentration in the assay: 1%Assays were performed in 384-well plates. The final read out was generated using an EnVision plate reader (Perkin-Elmer). Luminescent relative units are normalized against the control activity included for each compound (i.e., 100% Haspin activity, without compound) and the percentage of inhibition is calculated.
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 271.32, ALogP 2.3, HBA 4, HBD 1, PSA 70.14, QED 0.91
Compound (SMILES): c1cc2c(cn1)CC[C@@H]1CNCCN21
InChIKey: RHUYPYGEUQRZCB-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2CR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 189.26, ALogP 0.81, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCc1cn(-c2c3c(nc4ccccc24)CCCC3)nn1
InChIKey: GYRWNPFZHGOCEC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 594.7, ALogP 4.54, HBA 10, HBD 2, PSA 136.81, QED 0.25
Compound (SMILES): CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: NXDUMPYMUKPEOR-XCBLFTOQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO-K1 cells assessed as inhibition of [3H]-dopamine reuptake measured after 60 mins by Microscintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.22, ALogP 2.41, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): O=C1OC(c2ccccc2)OC(=O)C1=Cc1cc(Cl)c(O)c(Cl)c1
InChIKey: FSVHZBFBOZBJDY-WDZFZDKYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of N-terminal 8His-tagged human SIRT5 (34 to 302 residues) expressed in Escherichia coli Rosetta2 (DE3) using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 37420 nM (pChEMBL 4.429999828338623)
Descriptors: MW 365.17, ALogP 3.88, HBA 5, HBD 1, PSA 72.83, QED 0.5
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]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2cccc(-c3ccccc3)c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: AFDFLEMNTOCMSC-MREPYCEBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as effect on cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1100.3
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccc(C(C)(C)C)cc2)CC1.Cl
InChIKey: BNPGIDHMSRTRRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 409.57, ALogP 4.53, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)/C=C/c2ccc(/C(=C(\CC)c3ccccc3)c3ccc(O)cc3)cc2)cc1)c1ccccc1
InChIKey: GIMBMCWWMCJLRR-XDEFTROLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in human U2OS cells assessed as inhibition of E2-induced transactivation measured after 21 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 793.02, ALogP 11.58, HBA 4, HBD 4, PSA 98.66, QED 0.04
Compound (SMILES): C=CC(=O)NCC1NC(=O)[C@@](C)(NC(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]2(C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](Cc3ccccc3)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC2=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: IBTRCLBRWLEXOC-FHFKDPIJSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Covalent binding affinity to human Bcl2A1 by FBid based FP assay
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1715.07
Compound (SMILES): COc1cccc(F)c1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: CVDRGHAYCSOQSD-QHCPKHFHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC3 expressed in HEK293F cells in 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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 557.65, ALogP 5.91, HBA 6, HBD 3, PSA 109, QED 0.18
Compound (SMILES): CCCNc1nc(C#Cc2ccc(F)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: FOXPDRZFJUMWPE-YWNJHDJRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adrenergic A3 receptor expressed in CHO cell membranes assessed as inhibitor constant by radio ligand binding assay
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 470.53, ALogP 1.28, HBA 9, HBD 4, PSA 125.19, QED 0.41
Compound (SMILES): COc1ccc(-n2ncc3cnc(N[C@H]4CC[C@@H](N)C4)nc32)cc1
InChIKey: HYPNQYDPSSZBME-OLZOCXBDSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant full length His6-GST fusion tagged ERK3 (1 to 721 residues) (unknown origin) using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.39, ALogP 2.12, HBA 7, HBD 2, PSA 90.88, QED 0.76
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CCC(=O)O)Cc1ccccc1)C(C)C
InChIKey: XUXGTJYADJIXRL-GHWSHJPCSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll assessed as induction of Galpha12 effector (PDZ-RhoGEF) to the cell membrane incubated for 5 mins by BRET assay
Measurement: EC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1093.34
Compound (SMILES): Cc1ccncc1-c1cc2c(-c3nc4c(-c5cc(F)cc(CNS(C)(=O)=O)c5)cncc4[nH]3)n[nH]c2cn1
InChIKey: FCWIKUQHHJLOJA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 528.57, ALogP 4.12, HBA 7, HBD 3, PSA 142.2, QED 0.3
Compound (SMILES): COc1cc(-c2ccc(C#N)cc2)ccc1[C@H](O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: UHMLHIRSNCDVOO-VWLOTQADSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase Y181C 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 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 433.47, ALogP 4.72, HBA 7, HBD 2, PSA 114.85, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(F)cc2)C(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIKey: QVDXBJPUGWRGSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 478.48, ALogP 0.73, HBA 6, HBD 2, PSA 135.33, QED 0.49
Compound (SMILES): CN(C)c1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1
InChIKey: WVLZJXMLPVNYEG-UHFFFAOYSA-N
Target: Sentrin-specific protease 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HI0
Assay: Inhibition of recombinant human SNEP5 (567 to 755 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 541.7, ALogP 6.79, HBA 6, HBD 2, PSA 70.67, QED 0.22
Compound (SMILES): Cc1c(C(=O)/C=C/NCc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIKey: FRGAZFAUGGQURK-ZHACJKMWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 426.52, ALogP 2.99, HBA 7, HBD 2, PSA 106.56, QED 0.36
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(C5CCNCC5)c4)c3n2)cn1
InChIKey: YEFYCSKFDBXSSK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length recombinant CLK3 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 358.45, ALogP 4.36, HBA 5, HBD 1, PSA 55.88, QED 0.59
Compound (SMILES): C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N3CCCC(CO)C3)c2n1
InChIKey: VSKPQPVBEFIGBJ-GICMACPYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Trk-A (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 444.49, ALogP 3.44, HBA 6, HBD 2, PSA 86, QED 0.63
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CO)C(=O)NCc1ccc(C(F)(F)F)cc1)c1sccc1C
InChIKey: ZBIJKNQBLOSRQH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 522.66, ALogP 5.88, HBA 5, HBD 2, PSA 52.57, QED 0.35
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: NGJBRPPVGFMCBK-AGVBWZICSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll assessed as induction of Galpha12 effector (PDZ-RhoGEF) to the cell membrane incubated for 5 mins by BRET assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1176.43
Compound (SMILES): COCCOc1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)ccnc2cc1OC
InChIKey: GOJFZCQOJWYBJW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/F691L double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 524.55, ALogP 6.13, HBA 8, HBD 2, PSA 116.97, QED 0.25
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: HZFIYRDDQFZUSY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 3.68, HBA 5, HBD 2, PSA 96.16, QED 0.74
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CC2)c1
InChIKey: OISGDSNHYNQFQH-KOSHJBKYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human alphavbeta3 integrin stably expressed in human K562 cells assessed as inhibition of cell adhesion to GST-LAP1 incubated for 30 mins by BCECF-AM staining based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.58, ALogP 4.36, HBA 4, HBD 2, PSA 82.53, QED 0.63
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CS(=O)(=O)c2ccc(Cl)c(Cl)c2)n1
InChIKey: LLZDDETUMYCFPV-JTQLQIEISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 523.37, ALogP 2.91, HBA 7, HBD 1, PSA 120.23, QED 0.62
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(N(C)C)cc4)cc23)c1F
InChIKey: WUVZYAXXTAVISU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2 (unknown origin) using casein as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 499.54, ALogP 4.35, HBA 6, HBD 2, PSA 108.05, QED 0.35