lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(F)cc(Cl)c2)c2c1[C@H](O)[C@H](F)C2
InChIKey: RBKUARNZLBUCAG-ZYHUDNBSSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells transfected with HRE-luc2P assessed as decrease in luminescence incubated for 48 hrs by luciferase reporter assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 364.82, ALogP 3.54, HBA 4, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2ccn(Cc3cccc(C(C)(C)O)n3)c(=O)c2)nc(N)n1
InChIKey: LMPHIHXCTONPFG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 452.52, ALogP 3.41, HBA 8, HBD 2, PSA 130.71, QED 0.47
Compound (SMILES): COc1cc(-c2nn(C3CCCC3)c3cc(COc4ccc([C@@H](C)CC(=O)O)cc4)ccc23)ccc1O
InChIKey: RWBXLHRSBRNCGJ-IBGZPJMESA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 500.6, ALogP 6.69, HBA 6, HBD 2, PSA 93.81, QED 0.27
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(Oc2ccc3[nH]ccc3c2)n1
InChIKey: NLUNRZKTOSCDJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 V617F mutant (unknown origin) assessed as dissociation constant
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.42, ALogP 2.12, HBA 8, HBD 4, PSA 161.9, QED 0.4
Compound (SMILES): FC(F)c1nnc(-c2cnc(NC3(c4ccccc4)CCC(F)(F)CC3)nc2)o1
InChIKey: NVPHDDRTCZOXBI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length TEV-cleavable N-terminal His6-tagged human recombinant HDAC6 using Ac-RGK (Ac)-AMC as substrate preincubated for 20 hrs followed by substrate addition and measured after 3 hrs by microplate reader analysis
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.37, ALogP 4.98, HBA 6, HBD 1, PSA 76.73, QED 0.6
Compound (SMILES): COC(=O)[C@H]1CCCN1C(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: XMKKVQMFKVTCQA-MRXNPFEDSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.41, ALogP 2.83, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3cc(O)ccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
InChIKey: TXSTXVIMEGPQLD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of C-terminal His-tagged human recombinant PARP-1 (1 to 1014 residues) expressed in Sf9 insect cells incubated for 1 hr by 32P-NAD+-based filter binding assay
Measurement: IC50 = 9.43 nM (pChEMBL 8.029999732971191)
Descriptors: MW 450.47, ALogP 2.05, HBA 5, HBD 2, PSA 106.6, QED 0.63
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccc(Br)cc23)=C1c1cccs1
InChIKey: JGBYIKGGORZOAB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 481.38, ALogP 4.32, HBA 6, HBD 1, PSA 68.92, QED 0.42
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIKey: PHXKQXWXBGSLGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 811.81, ALogP 3.54, HBA 14, HBD 4, PSA 218.66, QED 0.09
Compound (SMILES): CC(C)(C)Cc1ccc(O)cc1
InChIKey: ICTHGQKQYABWMV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HEK293 cells assessed as increase in beta-galactosidase activity incubated for 24 hrs by luciferase based microplate reader assay
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 164.25, ALogP 2.98, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)NC(=O)c1ccccc1
InChIKey: JTNUJRNQZKESLW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 653.09, ALogP 5.65, HBA 4, HBD 2, PSA 129.58, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(-n3ccnc3)n2)cc1
InChIKey: WTEHMBVSMOFYBX-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 279.3, ALogP 2.22, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Cc1nn(C)c2nc(NCC(C)(C)N)nc(Nc3cccc(C(F)(F)F)c3)c12
InChIKey: VVJCOGBWPQHNAO-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 4329 nM (pChEMBL 5.360000133514404)
Descriptors: MW 393.42, ALogP 3.58, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(NC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)cc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: UOZQMDSJQFZZDL-BHVANESWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 812.4, ALogP 8.66, HBA 10, HBD 3, PSA 151.95, QED 0.13
Compound (SMILES): C=S(C)(=O)N1CC(=O)N[C@@H](CN(CC(=O)N[C@H](CCCCN)CN(CC(=O)N[C@H](CC(C)C)CN(CC(N)=O)S(=O)(=O)CCN)S(C)(=O)=O)S(C)(=O)=O)CCCCNC(=O)c2ccc(cc2)C(=O)NCCCC[C@@H](NC(=O)CN(C[C@@H](CCCCN)NC(=O)CN(C[C@@H](CCCCN)NC(=O)CN(C[C@@H](CCCCN)NC(=O)CCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Cc3cc(O)ccc32)S(=O)(=O)c2ccc(OC)cc2)S(C)(=O)=O)S(=O)(=O)CCN)CN(S(C)(=O)=O)CC(=O)N[C@H](CCCCN)C1
InChIKey: HSITYJSVDKLZLR-JPMWLBKDSA-N
Target: Ubiquitin-like modifier-activating enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22314
Assay: Binding affinity to Uba1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by fluorescence polarisation assay
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 2733.51
Compound (SMILES): Cc1nnc(-c2ccc3[nH]nc(Cl)c3c2)n1Cc1ccc(Cl)cc1
InChIKey: MUDJOIVQYIMGDK-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 358.23, ALogP 4.48, HBA 4, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2NC(=O)c2cc(C)no2)cc1
InChIKey: GTYBVKPHSSNMQK-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 511.5, ALogP 6.29, HBA 5, HBD 2, PSA 97.22, QED 0.27
Compound (SMILES): COc1cc2c(C(=O)N3CCC(F)CC3)cn(-c3cccc(C(C)C)c3)c(=O)c2cc1OC
InChIKey: CBAVQJSTMOXRAO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.53, ALogP 4.71, HBA 5, HBD 0, PSA 60.77, QED 0.56
Compound (SMILES): Cc1nnc(NC(=O)c2ccc([C@@H]3C[C@H]3NCC3CC3)s2)s1
InChIKey: GUHMLLMHWAODKB-GHMZBOCLSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues)/His-tagged human CoREST (286 to 482 residues) expressed in Escherichia coli BL21 (DE3) cells using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate assessed as increase in H3K4 methylation incubated for 40 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.47, ALogP 3.02, HBA 6, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): C[C@H](Nc1nc(NC[C@H](N)c2ccccc2)nc2c1cnn2C)C1CC1
InChIKey: KCXIOTWYGJVEJQ-LRDDRELGSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 351.46, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)C1CCCCC1)C2
InChIKey: RZXJLPQQEBWWKI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 563.16, ALogP 5.13, HBA 5, HBD 1, PSA 84.94, QED 0.36
Compound (SMILES): C#CCOc1ccn2c(c1)nc1c2c(=O)n(CCC)c(=O)n1CCCNC(=O)c1ccc(S(=O)(=O)F)cc1
InChIKey: GQJPGXUBGVKCMG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3AR incubated for 30 mins
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 541.56, ALogP 1.71, HBA 10, HBD 1, PSA 133.77, QED 0.18
Compound (SMILES): CCCCc1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: IOZHABZCYXZLPW-AAEUAGOBSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 273.38, ALogP 2.36, HBA 5, HBD 2, PSA 68.24, QED 0.88
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: HLXZWTDLTOPFFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 2348 nM (pChEMBL 5.630000114440918)
Descriptors: MW 975.08, ALogP 1.94, HBA 19, HBD 5, PSA 256.71, QED 0.04
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@H](CO)c4ccccc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: WXMGEJYGHRKBDK-VXXLCZORSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 479.5, ALogP -0.12, HBA 11, HBD 5, PSA 173.57, QED 0.25
Compound (SMILES): CO[C@@]1(c2cc(OC(F)F)cc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIKey: GXVAJXOVPCLSSK-NRFANRHFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human T-blast cells assessed as IL-12 induced STAT4 phosphorylation at Tyr694 residue preincubated for 30 mins followed by IL-12 stimulation and measured after 20 mins by AlphaScreen assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 432.43, ALogP 3.46, HBA 7, HBD 1, PSA 87.5, QED 0.64
Compound (SMILES): O=C(O)c1ccc(Nc2nc(Cc3c(Cl)cccc3C(F)(F)F)nc(-c3ccccc3)n2)cc1
InChIKey: WSCWXAYNZHXLFM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.87, ALogP 6.24, HBA 5, HBD 2, PSA 88, QED 0.34
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(N5CCCC5)nc4)cc3c21
InChIKey: TZKSRPXPRXVRKE-GOSISDBHSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 420.52, ALogP 5.25, HBA 6, HBD 0, PSA 59.73, QED 0.4
Compound (SMILES): C(=C\c1ccc2[nH]ncc2c1)\CN1CCC(Cc2ccccc2)CC1
InChIKey: OMPCMJFUWAFNPP-DAXSKMNVSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 331.46, ALogP 4.53, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2ccc(C)cc2)c2ccccc12
InChIKey: LEEGLLXLZGOWJK-LFIBNONCSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 transport activity in human A549 cells using 3-BP as substrate assessed as reduction in intracellular 3-BP level by measuring increase in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 373.41, ALogP 3.67, HBA 5, HBD 1, PSA 84.12, QED 0.42
Compound (SMILES): NC(=O)c1cnc(Nc2c3c(cc4c2CCC4)CCC3)o1
InChIKey: RQQDKDAFMJJDAZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.33, ALogP 2.49, HBA 4, HBD 2, PSA 81.15, QED 0.91
Compound (SMILES): CCCNC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: QJQGROICABBOFT-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 494.02, ALogP 2.75, HBA 7, HBD 6, PSA 140.3, QED 0.18
Compound (SMILES): N#Cc1ccc(N(CCOc2ccc(O)cc2)n2cnnc2)cc1
InChIKey: AZPJKYPDFZGWSM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 321.34, ALogP 2.2, HBA 7, HBD 1, PSA 87.2, QED 0.75
Compound (SMILES): CC(C)n1nc(CC(=O)Nc2ccc3c(c2)[nH]c(=O)n3C)c(=O)c2ccc(Br)cc21
InChIKey: SWQSQWWVOIEXPK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in IL-1beta production preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 470.33, ALogP 3.1, HBA 6, HBD 2, PSA 101.78, QED 0.48
Compound (SMILES): CNC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(CNc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c(OC)c1
InChIKey: ZPQMJWAPZQDKRB-ULWUHOHFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 613.56, ALogP 6.36, HBA 5, HBD 4, PSA 91.49, QED 0.26
Compound (SMILES): O=c1cc(OCCCN2CCC(NCc3ccccc3)CC2)c2ccc(-c3ccncc3)cc2o1
InChIKey: WLCLLNWPEADTOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 16845 nM (pChEMBL 4.769999980926514)
Descriptors: MW 469.59, ALogP 4.88, HBA 6, HBD 1, PSA 67.6, QED 0.28
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1cccc(F)c1)c1cc2c(s1)CCCn1nccc1-2
InChIKey: VSDGECIXHSBSCL-KUGOCAJQSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 410.52, ALogP 3.57, HBA 5, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): COc1ccc(CN(C(=O)CSC(=S)N2CCN(c3ccc(N)cc3)CC2)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: IQDDCWYNBRRRQG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by amplex red based fluorescence microplate reader analysis
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 612.77, ALogP 4.38, HBA 10, HBD 2, PSA 109.96, QED 0.25
Compound (SMILES): C#CCN(C)CCCOc1cccc(N(CCC)C(=O)c2cc(C(C)C)c(O)cc2O)c1Cl
InChIKey: MVTXXOOTKNXRHK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibition of MAO A in mouse GL26 cells preincubated for 20 mins followed by 14C-labeled 5-hydroxytryptamine addition and measured after 20 mins by scintillation counter analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 473.01, ALogP 5.27, HBA 5, HBD 2, PSA 73.24, QED 0.34
Compound (SMILES): COc1cccc2oc(-c3ccc(O)cc3C)cc(=O)c12
InChIKey: CKPZXJCLANTYGC-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay
Measurement: IC50 = 98300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1cc2ccc(Cn3ccnc3)c(C)c2cc1F
InChIKey: VOTWUISZRGXLNI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 570.16 nM (pChEMBL 6.239999771118164)
Descriptors: MW 270.31, ALogP 3.54, HBA 3, HBD 0, PSA 27.05, QED 0.73
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(C(=O)O)cc2)s1
InChIKey: GBYHRTDXNFKQPP-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.39, ALogP 2.87, HBA 7, HBD 2, PSA 114.3, QED 0.71
Compound (SMILES): CCn1c2ccc(OC3CC3)cc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: WYJFESXLMBWLLG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 6586 nM (pChEMBL 5.179999828338623)
Descriptors: MW 476.6, ALogP 5.08, HBA 5, HBD 1, PSA 77.4, QED 0.38
Compound (SMILES): N#Cc1ccc(N(CCCCCCCCCCSc2ccc(O)cc2)n2cnnc2)cc1
InChIKey: UJKGYSBTKCJSFY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 0.4198 nM (pChEMBL 9.380000114440918)
Descriptors: MW 449.62, ALogP 6.04, HBA 7, HBD 1, PSA 77.97, QED 0.24
Compound (SMILES): COc1cc(-c2cnc3cc(N4CC(F)(F)C4)ccn23)cc(OC)c1C(=O)NCC(F)(F)F
InChIKey: HWSYLCVSNZMWCP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 169.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 470.4, ALogP 3.77, HBA 6, HBD 1, PSA 68.1, QED 0.56
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccccc3CP(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: PENLANWPJONOQC-UHFFFAOYSA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 337.3, ALogP 2.08, HBA 4, HBD 4, PSA 119.07, QED 0.54
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: AFPNEBYEAGGIPJ-INIZCTEOSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide by Lanthascreen TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.32, ALogP 4.95, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2cc(-c2c(C)ccc4[nH]ncc24)n3C)C[C@@H]1CC#N
InChIKey: RPZUZOVESVOQQY-SFTDATJTSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant/SOS1 (unknown origin) interaction incubated for 2 hrs in presence of GTP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.67, ALogP 3.41, HBA 9, HBD 1, PSA 119.2, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)n1ccc2cc(O)c(O)cc21
InChIKey: QCXOTAMURJNXKK-DUXPYHPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's assay
Measurement: EC50 = 44750 nM (pChEMBL 4.349999904632568)
Descriptors: MW 311.29, ALogP 2.82, HBA 6, HBD 4, PSA 102.92, QED 0.43
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCc1nc(Cc2ccccc2)no1
InChIKey: PREYKYWKASAZGJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 542.6, ALogP 3.53, HBA 10, HBD 2, PSA 155.98, QED 0.26
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@@H]3C(=O)Nc3cccc(-c4ccc(C(N)=O)cc4)c3)c2)CC1
InChIKey: MCGJJCCUXCINFU-AREMUKBSSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 512.61, ALogP 2.84, HBA 6, HBD 2, PSA 111.87, QED 0.53
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N)cc4)cc23)c1F
InChIKey: MLNAIQYJTPQJKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant in human WM278 cells by KINOMEscann Kinase binding assay
Measurement: Kd = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 470.5, ALogP 4.47, HBA 5, HBD 3, PSA 117.94, QED 0.27
Compound (SMILES): COc1ccc2c(c1)c(C1=C(c3ccc(C)cc3)C(=O)NC1=O)cn2CCCn1ccnc1
InChIKey: QPNKFGJUFZTKLJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 440.5, ALogP 3.81, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): CNc1cc(Nc2cccn(-c3cnc(C)o3)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn12
InChIKey: UKWRWROHRKULGZ-GDBMZVCRSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation of STAT4 level
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 464.49, ALogP 1.87, HBA 11, HBD 3, PSA 140.61, QED 0.37
Compound (SMILES): CC(C)c1nn(Cc2nnc(C3CCOC3)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: TZDOYQZRFSYFRB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 419.89, ALogP 3.42, HBA 9, HBD 0, PSA 87.45, QED 0.5
Compound (SMILES): CN(C)c1ccc(/C=C/C=C/C(=O)c2ccc(OCCCOc3ccc(C(=O)/C=C/C=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1
InChIKey: BFLSLGRKNQYSPV-UEPANXSWSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX-1 using linoleic acid as substrate
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 626.8, ALogP 8.57, HBA 6, HBD 0, PSA 59.08, QED 0.05
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1
InChIKey: VHQNCXRAUFMYLH-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 521.01, ALogP 3.31, HBA 10, HBD 1, PSA 107.8, QED 0.36
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: QZBVPEJUFLMAQR-DTQAZKPQSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Cbz-Phe-Arg-AMC as substrate pretreated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.47, ALogP 5.98, HBA 7, HBD 0, PSA 99.88, QED 0.23
Compound (SMILES): Cc1ccccc1Nc1ncc(-c2cncc(C#N)c2)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: ZNYHNGWAOGVTPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.45, ALogP 6.48, HBA 5, HBD 2, PSA 90.7, QED 0.31
Compound (SMILES): Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc4c3c(c2Cl)OC[C@@H]2CN(C(=O)C3CC35CCNCC5)CCN42)c1C(F)(F)F
InChIKey: FXFSQNIDPOBEQV-ZDOMSUIMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 701.19, ALogP 4.53, HBA 10, HBD 2, PSA 121.97, QED 0.39
Compound (SMILES): CCC(Cc1ccc2occc2c1)NC
InChIKey: CTEZPBCLIKEASW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at 5HT1B receptor in forskolin induced CHO-K1 cells incubated for 60 mins by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 5822 nM (pChEMBL 5.239999771118164)
Descriptors: MW 203.28, ALogP 2.97, HBA 2, HBD 1, PSA 25.17, QED 0.83
Compound (SMILES): Cc1cc2c(Nc3ccc(NS(C)(=O)=O)cc3)ncnc2s1
InChIKey: FHNVDJAROSTCCJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.43, ALogP 3.11, HBA 6, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): COc1cc(CN2Cc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1
InChIKey: GTGSQXJNKTZDSD-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 6His-SUMO tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells incubated for 1 hr by TR-FRET assay
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 500.57, ALogP 4.64, HBA 6, HBD 1, PSA 72.48, QED 0.4
Compound (SMILES): CCCCCCSc1nc(N[C@H](C)CO)c2nn[nH]c2n1
InChIKey: CDVHQDYEMIXNJA-SECBINFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 11020 nM (pChEMBL 4.960000038146973)
Descriptors: MW 310.43, ALogP 2.21, HBA 7, HBD 3, PSA 99.61, QED 0.37
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Nc2cccc3c2ccc(=O)n3CCO)n(-c2cccc(F)c2)n1
InChIKey: CCYPSXYSOQGINB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 477.54, ALogP 3.94, HBA 6, HBD 3, PSA 101.18, QED 0.39
Compound (SMILES): CCCCNC(=O)Nc1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: QZFRGVDHHNMEHX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 308.39, ALogP 4.15, HBA 2, HBD 3, PSA 69.81, QED 0.62
Compound (SMILES): COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnc(Cl)c2)cc1=O
InChIKey: VHDZGIZYASTKPK-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 581.46, ALogP 5.12, HBA 9, HBD 1, PSA 105.2, QED 0.26
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2)c1cccc2ccccc12
InChIKey: CILHELOYLFBJEF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.46, ALogP 4.93, HBA 6, HBD 1, PSA 90.06, QED 0.38
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)c4ccc(-c5cccnc5)cc4)CC3)CC2)c1Cl
InChIKey: ZSNLCMKFRUHLTG-YLIUREIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 531.14, ALogP 6.47, HBA 4, HBD 1, PSA 48.47, QED 0.36
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5ccc(F)cc5)c4)c3c2)c1
InChIKey: LWEUPKBZUQGZPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 519.53, ALogP 5.62, HBA 5, HBD 3, PSA 116.84, QED 0.28
Compound (SMILES): N#Cc1ccc(N(CCCSc2ccc(O)cc2)n2cnnc2)cc1
InChIKey: DKBRAXZMHZHUFH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 0.2799 nM (pChEMBL 9.550000190734863)
Descriptors: MW 351.44, ALogP 3.31, HBA 7, HBD 1, PSA 77.97, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: LRTGQCKIYCKZAH-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 3367.85
Compound (SMILES): CCCCc1ccc(NC(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCC)cc1
InChIKey: SIFUUPNBEZUIKN-QVQNZMNRSA-N
Target: Collagen alpha-1(I) chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02452
Assay: Inhibition of COL1A1 (unknown origin) expressed in human LX2 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.63, ALogP 5.93, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl.O=C(O)C(F)(F)F
InChIKey: XTOQTRBZWZONHQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: YTFBHDFIAVCOLW-CXWAYFSPSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of recombinant human galectin-3 expressed in Escherichia coli BL21 (DE3) cells binding to 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-di-methoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 342.37, ALogP -4, HBA 10, HBD 7, PSA 160.07, QED 0.27
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CCCN(C)C3)C2)cn(C)c1=O
InChIKey: OIIFKXXIFFBNHI-VQCQRNETSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 461.61, ALogP 3.29, HBA 6, HBD 0, PSA 63.37, QED 0.6
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc3ccccc3c2)c(F)c1
InChIKey: NCDIZVIALWQJIO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 294.32, ALogP 4.83, HBA 1, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2cccc(Cl)c2)cc1
InChIKey: SUBZOYQAOGYMDB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.77, ALogP 4.59, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): Cc1cccc(-n2ncc3c(C(=O)NCCN4CCN(C)CC4)cc(-c4ccccc4)nc32)c1
InChIKey: QDCWJZDWXNRDGF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.58, ALogP 3.37, HBA 6, HBD 1, PSA 66.29, QED 0.48
Compound (SMILES): Fc1ccc(Cl)c2[nH]nc(C3=CCCNC3)c12
InChIKey: YOWJZWITFSEAIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with RLuc-fused Galphaq/GFP2/Gy9/Gbeta3 assessed as Gaq hetero trimeric G protein activation incubated for 30 mins using coelenterazine 400a as a substrate by BRET assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 251.69, ALogP 2.73, HBA 2, HBD 2, PSA 40.71, QED 0.82
Compound (SMILES): O=C(NCC(O)CNCC(F)(F)F)C1c2ccccc2-c2ccccc21
InChIKey: IPCKJZUAWWIZCR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 12930 nM (pChEMBL 4.889999866485596)
Descriptors: MW 364.37, ALogP 2.43, HBA 3, HBD 3, PSA 61.36, QED 0.74
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: PVTVHNBVKKESBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 2153 nM (pChEMBL 5.670000076293945)
Descriptors: MW 870.97, ALogP 2.67, HBA 16, HBD 5, PSA 229.02, QED 0.05
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCNC(=O)c2ccc(C)cc2)nc1C
InChIKey: RLWAZWAYLGBPPE-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 375.45, ALogP 2.7, HBA 6, HBD 2, PSA 97.39, QED 0.73
Compound (SMILES): CC(=O)NCCNCc1ccc(CSc2nnc(COc3cccc(-c4ccccc4)c3C)o2)cc1
InChIKey: DWQGYDXJEQSDPJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 502.64, ALogP 5.14, HBA 7, HBD 2, PSA 89.28, QED 0.2
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(CN4CCC(NC(=O)OC(C)(C)C)CC4)c4ccccc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: MYKCFQJQBSOVFJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 688.63, ALogP 7.3, HBA 8, HBD 4, PSA 145.88, QED 0.14
Compound (SMILES): COc1ccc2sc3c(C)ccc(NCCC4CCN(C)CC4)c3c(=O)c2c1
InChIKey: RGJSERYMQYYVAH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau (unknown origin) aggregation expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 396.56, ALogP 4.88, HBA 5, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): O=C(Nc1snnc1C(=O)Nc1ccc(C(F)(F)F)cc1)c1cncc(C(F)(F)F)c1
InChIKey: UEKCEFGEJYCPDL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 461.35, ALogP 4.48, HBA 6, HBD 2, PSA 96.87, QED 0.56
Compound (SMILES): [2H]C([2H])([2H])O[C@@H]1CC[C@@H]1NC(=O)c1cnn2c(NC)cc(Nc3cccn(-c4ncccc4F)c3=O)nc12
InChIKey: ONNBUGHQPXRHTD-UNEKZQCUSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to human wild-type partial length TYK2 JH2 (G556 to D888 residues) expressed in mammalian expression system by KINOMEscan assay
Measurement: Kd < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 478.49, ALogP 2.11, HBA 10, HBD 3, PSA 127.47, QED 0.37
Compound (SMILES): Cn1ccc2cc(/C=C3\N=C(NC4CCCCC4)NC3=O)ccc21
InChIKey: LMQPBSVYHVLSBA-VBKFSLOCSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 2.93, HBA 4, HBD 2, PSA 58.42, QED 0.84
Compound (SMILES): c1cncc(-c2noc(-c3ccoc3)n2)c1
InChIKey: UAQDTDBRGYGJFK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human RPTEC assessed as transcriptional activation incubated for 72 hrs under normoxic condition by luciferase assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 213.2, ALogP 2.39, HBA 5, HBD 0, PSA 64.95, QED 0.65
Compound (SMILES): CC(C)(Oc1c(Cl)cc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc1Cl)C(=O)O
InChIKey: POJUAKDODHHCTO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 505.28, ALogP 5.22, HBA 4, HBD 1, PSA 87.15, QED 0.54
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@H](C(C)(C)O)CC2)s1
InChIKey: UFWCMMXVSFSOMH-SHTZXODSSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 518.04, ALogP 4.93, HBA 9, HBD 2, PSA 119.35, QED 0.42
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc4ccccc4c3)c2)cc1
InChIKey: APGBWLDXCFXLNA-JLHYYAGUSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.5, ALogP 5.84, HBA 2, HBD 2, PSA 66.4, QED 0.38
Compound (SMILES): Cc1c(OCc2nnc(SCc3cccc(CN4CC(C(=O)O)C4)c3)o2)cccc1-c1ccccc1
InChIKey: WIDAFBLOUKIJDA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 501.61, ALogP 5.43, HBA 7, HBD 1, PSA 88.69, QED 0.29