lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)Nc2ncc(Br)cn2)s1
InChIKey: WPHLNBWWDKYMNM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1 Ile8]-angiotensin II binding to human AT2R expressed in HEK293 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 532.49, ALogP 5.21, HBA 7, HBD 1, PSA 89.77, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)NC(C=O)CC(F)F
InChIKey: NFZDCYXPRXQTGV-KXNJDZORSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 535.56, ALogP 3.53, HBA 5, HBD 3, PSA 113.6, QED 0.32
Compound (SMILES): Cn1cc(-c2cc3[nH]nc(C4CC4)c3n(-c3ccc(OC(F)F)cc3)c2=O)ccc1=O
InChIKey: WIAITHFIFCYENS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.41, ALogP 3.56, HBA 6, HBD 1, PSA 81.91, QED 0.53
Compound (SMILES): COc1cccc(-c2nc(C(=O)Nc3ccc(C(F)(F)F)cc3)cs2)c1
InChIKey: XCULJDYEKIABFV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA method
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 378.38, ALogP 5.09, HBA 4, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](C(N)=O)NC(=O)CNC1=O
InChIKey: CEIJDPYZTUFAEU-VQVBVQPQSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 2151.57
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2ccc(Cl)cc2Cl)CC1=O
InChIKey: LKHLKKCDTOMDFK-UVTDQMKNSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 355.27, ALogP 3.04, HBA 4, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)c(F)c1
InChIKey: ABSDGXKCUAAOTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 52.28 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.49, ALogP 4.19, HBA 5, HBD 1, PSA 57.28, QED 0.54
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCN(C)C(=O)OC(C)(C)C)cc3)nc3ccccc3c2[nH]1
InChIKey: YWSCBZOEAYIHQX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 623.89, ALogP 10.49, HBA 5, HBD 2, PSA 83.14, QED 0.1
Compound (SMILES): Cc1cc(CN2C(=O)[C@@H](C)N(C)c3nc(Nc4cc(F)c(O)c(F)c4)ncc32)on1
InChIKey: AZJKTFMVKCDMSG-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 126.8 nM (pChEMBL 6.900000095367432)
Descriptors: MW 416.39, ALogP 2.87, HBA 8, HBD 2, PSA 107.62, QED 0.63
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cccc(-c3nc(COC4CCOCC4)no3)c2)C2(C)CN(C)C2)cc1
InChIKey: PQKBOAKZIPXIKZ-LJAQVGFWSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 491.63, ALogP 4.74, HBA 7, HBD 1, PSA 80.85, QED 0.49
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](C4CCC(C)(O)CC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: IFUMMYWJZYKBNF-CWTKEZLWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 918.13, ALogP 9.21, HBA 12, HBD 4, PSA 192.26, QED 0.07
Compound (SMILES): Cc1ncc(-n2c(=O)c(-c3ccc4nn(C)cc4c3)cc3[nH]nc(C4CC4)c32)cn1
InChIKey: TZNBEUGBGPHULS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 397.44, ALogP 3.24, HBA 7, HBD 1, PSA 94.28, QED 0.5
Compound (SMILES): CN(c1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1)C1CCOC2(CCC2)C1
InChIKey: MTUHVPKLXLSJGB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 394.48, ALogP 2.62, HBA 9, HBD 2, PSA 107.01, QED 0.7
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)Nc2cnc(-c3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)cc3)nc2)CC1
InChIKey: BZCHMQLAUVHTNM-RQVKAFHBSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP BD (unknown origin) incubated for 2.5 hrs by Alphascreen assay
Measurement: IC50 = 165.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1016.08
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1
InChIKey: KAXNQCVUSDXZQF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 417.45, ALogP 3.43, HBA 9, HBD 2, PSA 121.57, QED 0.51
Compound (SMILES): CC(C)Oc1cccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)c1
InChIKey: MPGULZLZQQPSGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 270.1 nM (pChEMBL 6.570000171661377)
Descriptors: MW 427.55, ALogP 4.83, HBA 5, HBD 1, PSA 57.28, QED 0.49
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)Nc3nnc(SCc4ccc5ncccc5c4)s3)cc2)S1
InChIKey: WHVYQJNHWVTAIX-WQRHYEAKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 505.61, ALogP 4.95, HBA 9, HBD 2, PSA 113.94, QED 0.21
Compound (SMILES): O=C(NC(Cc1ccc(OC(F)(F)F)cc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: BDDVZGKIEPUAGZ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 460.41, ALogP 3.98, HBA 5, HBD 2, PSA 97.75, QED 0.5
Compound (SMILES): Cc1ccc(C)c(-c2c[nH]c3ccc(C(=O)N[C@H]4COc5ccccc5N(C)C4=O)cc23)c1
InChIKey: MXCKHFLQGCBZEW-QHCPKHFHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIP1 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.52, ALogP 4.61, HBA 3, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)Nc2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)c(C)c1
InChIKey: DUKBPADNSBPYRV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 450.59, ALogP 5.43, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): Cn1nc(CCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CC(=O)N4)c2ccc(F)cc21
InChIKey: CGPFNYLBRVDMQF-RXVVDRJESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5-HT2A receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 419.5, ALogP 3.28, HBA 5, HBD 1, PSA 53.4, QED 0.71
Compound (SMILES): CN(Cc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(C(=O)O)c1ccccc1
InChIKey: GVEFUTMDQNWXTF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 398.46, ALogP 5.27, HBA 4, HBD 1, PSA 66.57, QED 0.46
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)CC4)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: USKCYQMJJXHSPP-UUWRZZSWSA-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 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 751.66, ALogP 6.12, HBA 11, HBD 4, PSA 159.64, QED 0.08
Compound (SMILES): COc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1OC
InChIKey: LRFYZDLVWNMVTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 407.25, ALogP 5.23, HBA 5, HBD 1, PSA 73.59, QED 0.63
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2cc(N3CCOCC3)ccn2)n1)c1nccs1
InChIKey: VFHYKCCPXXAPKT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 341.28 nM (pChEMBL 6.46999979019165)
Descriptors: MW 529.63, ALogP 2.91, HBA 12, HBD 2, PSA 117.35, QED 0.37
Compound (SMILES): Cc1cc(CNCc2ncnn2C)ccc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: HUWXNQUPNJTKDZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 443.51, ALogP 2.81, HBA 8, HBD 2, PSA 98.89, QED 0.48
Compound (SMILES): Cc1cc(CNCc2nncn2C)ccc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: KTVJINSMSOLPAV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 443.51, ALogP 2.81, HBA 8, HBD 2, PSA 98.89, QED 0.48
Compound (SMILES): Clc1cccc(CN2CCC(Nc3c(-c4cc[nH]n4)cnc4[nH]ccc34)CC2)c1
InChIKey: XYSYZLCAYWRFHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 406.92, ALogP 4.68, HBA 4, HBD 3, PSA 72.63, QED 0.45
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: BSQXOIRSDOEJKK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 2498 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.3, ALogP 6.88, HBA 3, HBD 1, PSA 55.13, QED 0.39
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
InChIKey: BIUDFTNJMGSWCJ-VMMLISQSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 574.11, ALogP 4.53, HBA 8, HBD 2, PSA 114.16, QED 0.24
Compound (SMILES): CC(C)n1ncc2c(N3CCOCC3)cc(-c3cccc(OCC(O)CN)c3)nc21
InChIKey: CPPUUUMUDLYZRX-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of flag-tagged PRMT4 (2 to 585 residues) (unknown origin) expressed in HEK293F cells preincubated for 30 mins followed by biotinylated substrate and SAM addition by Topcount reader assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 411.51, ALogP 2.21, HBA 8, HBD 2, PSA 98.66, QED 0.61
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCCCN1CCN(c2ccccc2)CC1
InChIKey: BJXALDLSUSGAMF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB based Ellman's method
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 458.65, ALogP 5.09, HBA 4, HBD 1, PSA 40.51, QED 0.45
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(-c4cnnn4CCOCCOCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)oc12
InChIKey: YSJLYFKBQPLLIP-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) by EROD assay
Measurement: IC50 = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 817.81, ALogP 4.41, HBA 15, HBD 1, PSA 199.85, QED 0.08
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccccc1Cl
InChIKey: WAZZXYZCYJVTAO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 416.87, ALogP 4.26, HBA 5, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3nc(C)c(F)cc32)C(=O)O)c1F
InChIKey: IXUCUXUTDUIASK-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 481.84, ALogP 1.27, HBA 6, HBD 4, PSA 146.18, QED 0.4
Compound (SMILES): N#Cc1ncc(Nc2ncc3c(n2)CCC(=O)N3)cc1N[C@@H]1CCNC1
InChIKey: SDXLNXQIWYIZLN-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) preincubated with compound for 10 mins followed by ATP addition and measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 350.39, ALogP 1.15, HBA 8, HBD 4, PSA 127.65, QED 0.65
Compound (SMILES): COc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c1F
InChIKey: FMXCDFVBSWABHQ-JTQLQIEISA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 465.83, ALogP 0.53, HBA 7, HBD 4, PSA 155.41, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4ccc(F)nc4)cn(C)c3c2)cc1C#Cc1c[nH]c2ncccc12
InChIKey: OFROEXQKXFCFRU-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 499.55, ALogP 6.22, HBA 4, HBD 2, PSA 75.6, QED 0.22
Compound (SMILES): CN1CCN(c2ncnc3c2ccn3C2CCN(CC3CN(c4ccc(C#N)cc4)C3)CC2)CC1
InChIKey: WAQZEZJMOAOWFV-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.63, ALogP 2.83, HBA 8, HBD 0, PSA 67.46, QED 0.57
Compound (SMILES): COc1cc2ncnc(N3CCN(c4ccccc4[N+](=O)[O-])CC3)c2cc1OC
InChIKey: MDUJWLKSDCTDOJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 395.42, ALogP 2.88, HBA 8, HBD 0, PSA 93.86, QED 0.48
Compound (SMILES): CNCCNC(=O)c1cc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nn1C
InChIKey: AUTVJIYXOFOONY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 379.47, ALogP 2.19, HBA 7, HBD 3, PSA 96.76, QED 0.54
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1
InChIKey: JMDCIHWKVKPVSB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 373.38, ALogP 2.45, HBA 10, HBD 2, PSA 140.45, QED 0.55
Compound (SMILES): COc1cc(Cl)ccc1NC(=O)Cc1c(C(C)C)cccc1C(C)C
InChIKey: PLJUQIIHVWLQFP-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 359.9, ALogP 5.78, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc2c(c1)NC(=O)CC2)N(C#N)Cc1ccc(Cl)cc1
InChIKey: ISLJFKWIOLPNTI-SANMLTNESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 546.03, ALogP 3.69, HBA 6, HBD 2, PSA 114.77, QED 0.23
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-n5ccnc5)c4)CC3)cc2)cc1OC
InChIKey: ZPFLSSWYPDZJQP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using Bufuralol as substrate
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 683.77, ALogP 6.88, HBA 9, HBD 2, PSA 127.93, QED 0.16
Compound (SMILES): Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5[C@@H]6CC[C@H]5C[C@H](N)C6)cnc34)ccc2n1
InChIKey: XRNTZAQBJAFMBB-XYYAHUGASA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 in human HCC827 cells harboring EGFR del 746 to 750 mutant assessed as inhibition of ERK phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 407.91, ALogP 3.62, HBA 6, HBD 2, PSA 88.65, QED 0.53
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1
InChIKey: VHMMDDJEZYLBOK-KWAKIAEVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 37.98 nM (pChEMBL 7.420000076293945)
Descriptors: MW 550.62, ALogP 5.07, HBA 8, HBD 3, PSA 129.57, QED 0.25
Compound (SMILES): CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12
InChIKey: NOHQEAFAESMMDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 518.54, ALogP 7.09, HBA 5, HBD 3, PSA 97.34, QED 0.24
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(N3CCN(Cc4cccc(-n5ccnc5)c4)CC3)cc2)cc1OC
InChIKey: APTZLTWKWZOWIT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 684.75, ALogP 5.82, HBA 10, HBD 2, PSA 131.17, QED 0.18
Compound (SMILES): C=C[C@@](C)(O)CC[C@H]1C(=C)C[C@H](OC(=O)NC)[C@H]2C(C)(C)CCC[C@]12C
InChIKey: VDWLBNKHHJKPOQ-LDAQOBCYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Antagonist activity at TRPC6 (unknown origin) assessed as inhibition of channel activity
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 363.54, ALogP 4.84, HBA 3, HBD 2, PSA 58.56, QED 0.69
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncn3)c(-c3cccc(/C=C/c4ncc(C5CC5)o4)c3)n2)C1
InChIKey: IKDLHXFCJPKHJQ-OUZREKFBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 478.56, ALogP 5, HBA 7, HBD 0, PSA 89.94, QED 0.35
Compound (SMILES): COCCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2cnccn2)n1
InChIKey: WACDSDKPIINLJM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 538.62, ALogP 2.58, HBA 12, HBD 1, PSA 119.12, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NCc1cccc(C(N)=O)c1
InChIKey: HGGRKHOVJIGNLE-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 4.79 nM (pChEMBL 8.319999694824219)
Descriptors: MW 427.43, ALogP 4.98, HBA 3, HBD 3, PSA 84.22, QED 0.52
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1n1cc(CCc2ccccc2)nn1
InChIKey: ODNHTTVNJRWELG-WRQOLXDDSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human OGA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 349.39, ALogP -0.31, HBA 8, HBD 3, PSA 109.86, QED 0.66
Compound (SMILES): CCCCc1cc(OC)c(C2CCCNC2)cc1OC
InChIKey: SZNFJXFISDJFEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 277.41, ALogP 3.51, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): O=C(N[C@H]1CCNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: NILZNRRUAHKEDI-MYIZJDFTSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.55, ALogP 1.95, HBA 4, HBD 4, PSA 80.39, QED 0.61
Compound (SMILES): CNCCN1CCC(c2ccc3c(F)c(-c4ccccc4OC)[nH]c3c2)CC1
InChIKey: QOFDDGDCBGNSJB-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 381.5, ALogP 4.38, HBA 3, HBD 2, PSA 40.29, QED 0.67
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: UZCYPBJLKPXDMF-AGKBCSFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 993.26, ALogP 4.77, HBA 9, HBD 6, PSA 220.5, QED 0.06
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H]2CC[C@H](O)CC2)ccc1-c1cnc(N)c(C(=O)C2CC2)n1
InChIKey: WRJSYIGHBAUTBJ-SHTZXODSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of P13Kdelta (unknown origin) in the presence of ATP by scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 430.53, ALogP 2.21, HBA 7, HBD 3, PSA 135.27, QED 0.6
Compound (SMILES): Cc1cccc(N2CC(c3nc4ccccc4n3C)CC2=O)c1
InChIKey: YXVFVYVRLIAYDJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 5697.5 nM (pChEMBL 5.239999771118164)
Descriptors: MW 305.38, ALogP 3.4, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CONC(=O)c1ccc(-c2ccc(-c3noc(C(C)c4cccc5ccccc45)n3)cc2)cc1
InChIKey: ZQNFKLZWCDLASQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 449.51, ALogP 6, HBA 5, HBD 1, PSA 77.25, QED 0.32
Compound (SMILES): O=C(COc1ccc(Br)cc1F)c1ccc(O)cc1
InChIKey: YNAZKDVSCVQVKY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 24 hrs in presence of LSP4-2022 by IP-one HTRF assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 325.13, ALogP 3.56, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(c1ccnc2ccc(C3CCCCC3)cc12)N1CCC[C@H]1CNS(=O)(=O)C(F)(F)F
InChIKey: CSWFMHWNAKMSCH-KRWDZBQOSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK-293T cells assessed as inhibition rate by measuring [C14}-uric acid uptake measured after 8 mins by MicroBeta2 scintillation counting analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 469.53, ALogP 4.33, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): Cc1nc2cc(OCCN3CCOCC3)c(S(=O)(=O)Nc3ccc(N4C[C@H](C)C[C@@H](C)C4)nc3)cc2c(=O)[nH]1
InChIKey: PWDGOAJDNRTIMX-RTBURBONSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) using cAMP as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by HTS assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 556.69, ALogP 2.62, HBA 9, HBD 2, PSA 129.75, QED 0.43
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2ccc(NC(=N)N)cc2)NC(=O)[C@@H](N)CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](C)NC1=O
InChIKey: UGARJOPRKWKOPZ-ALGQTNTJSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at SOS1 in human HeLa cells expressing wild type KRAS assessed as increase in p-ERK1/2 level measured for 30 mins by Western blot analysis
Measurement: EC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 1124.27
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccc(NC(=O)C3CCN(C(C)=O)CC3)cc2)n2ncc(C(C)C)c2n1
InChIKey: YHUQQZMBCQTEJM-NRFANRHFSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 24.65 nM (pChEMBL 7.610000133514404)
Descriptors: MW 522.65, ALogP 3.24, HBA 9, HBD 4, PSA 136.78, QED 0.32
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1cccnc1
InChIKey: XCDUTYLTCZZYNK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 331.42, ALogP 3.95, HBA 5, HBD 1, PSA 69.62, QED 0.6
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)Nc3nnc(SCc4cccc(C(F)(F)F)c4)s3)cc2)S1
InChIKey: NNGKIANWJUQKIC-OQLLNIDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 522.56, ALogP 5.43, HBA 8, HBD 2, PSA 101.05, QED 0.25
Compound (SMILES): Cc1ccc(CCCCN2C(=O)NC(Cc3c[nH]c4c(Cl)cccc34)C2=O)cc1C#Cc1cnc2cccnn12
InChIKey: ZQSZVECJMJELSV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 551.05, ALogP 5.06, HBA 5, HBD 2, PSA 95.39, QED 0.17
Compound (SMILES): Cc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](NC(=O)C1(F)CC1)C(C)(C)C
InChIKey: NBHYPBDUODSQHJ-RZNKLVQRSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 544.69, ALogP 3.6, HBA 6, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)cc1)c1nc2ccc(O)cc2s1
InChIKey: OXCWPTNAFRRAHB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.44, ALogP 4.6, HBA 4, HBD 2, PSA 62.22, QED 0.56
Compound (SMILES): COc1cc(C(F)(F)F)c(OC)cc1[C@@H]1CCCN(C)C1
InChIKey: KDRHMZNZLGQXKI-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 303.32, ALogP 3.53, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCNC(=O)C1CCCCN1Cc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: KKDNYTTVCILSRI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 789.35, ALogP 9.55, HBA 9, HBD 2, PSA 110.73, QED 0.1
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: GTEOYFJNSHSOMN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 440.52, ALogP 4.95, HBA 4, HBD 1, PSA 48.47, QED 0.48
Compound (SMILES): CC(C)c1cnn2c(NCc3ccc(NC(=O)C4CCOCC4)cc3)nc(NC3CCOCC3)nc12
InChIKey: VRAAFABYEISPSR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 493.61, ALogP 3.82, HBA 9, HBD 3, PSA 114.7, QED 0.43
Compound (SMILES): C[C@H](Oc1ccc(-c2ccc(N(CCOC(F)F)C(=O)[C@@H]3C[C@H]3c3ccncn3)c3c2cnn3C)cc1)C(F)(F)F
InChIKey: STPVXQQCBVVGIR-ZLGUVYLKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 575.54, ALogP 5.74, HBA 7, HBD 0, PSA 82.37, QED 0.22
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3ccc(N4CCOCC4)c(-n4cnnc4)c3)nc12
InChIKey: QFVQIQSFLMTHDX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 442.49, ALogP 2.34, HBA 11, HBD 2, PSA 121.22, QED 0.46
Compound (SMILES): COc1ccccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: NZRNMBOYZOKUEI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 3.6, HBA 6, HBD 1, PSA 61.08, QED 0.79
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c12
InChIKey: QHODYLJJKBMZHZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 401.39, ALogP 4.61, HBA 3, HBD 2, PSA 73.91, QED 0.66
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc([N+](=O)[O-])cc3)ncc21
InChIKey: KOCGUNGVKRPTEL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.38, ALogP 3.5, HBA 7, HBD 1, PSA 94.99, QED 0.57
Compound (SMILES): COc1ccc(C(=O)N2CCC(Oc3cccc4c3/C(=C/c3ccc5[nH]cnc5c3)C(=O)N4)CC2)cc1OC
InChIKey: GNRHHNMWRYYFEU-STZFKDTASA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 524.58, ALogP 4.76, HBA 6, HBD 2, PSA 105.78, QED 0.35
Compound (SMILES): C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZNWOYQVXPIEQRC-HOFZUOGSSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 330.51, ALogP 4.76, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)c1cccnc1
InChIKey: SCVKIMULLXMHCT-JVYGEBFASA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 514.63, ALogP 2.66, HBA 5, HBD 3, PSA 125.62, QED 0.4
Compound (SMILES): COc1ccc(Cn2c(=O)cc(N)c3cnc(Nc4cc5c(cc4OC)CCN(C)C5)nc32)cc1
InChIKey: OSVUJOJDULYVEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 72.26 nM (pChEMBL 7.139999866485596)
Descriptors: MW 472.55, ALogP 3.17, HBA 9, HBD 2, PSA 107.53, QED 0.44
Compound (SMILES): O=Cc1ccc(OCC(=O)Nc2ccc3nc[nH]c3c2)cc1
InChIKey: CPEBXXUXGSJLCP-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of forskolin-reduced cAMP production incubated for 30 mins by cAMP-Glo assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 295.3, ALogP 2.39, HBA 4, HBD 2, PSA 84.08, QED 0.71
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3c2)cc1)N1CCOCC1
InChIKey: BFUCQUQBTJOBTA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.47, ALogP 4.89, HBA 5, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): CC(C)N1C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: BHUVURNAXXDLBZ-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: P70245
Assay: Inhibition of EBP in mouse Oligodendrocyte precursor cell assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 453.51, ALogP 4.14, HBA 4, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)NCc2cc(F)ccc2F)cc1
InChIKey: QCDUEYXOVLJGAR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to NAMPT (unknown origin) assessed as dissociation constant incubated for 30 mins by microscale thermophoresis analysis
Measurement: Kd = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 432.45, ALogP 3.16, HBA 4, HBD 3, PSA 100.19, QED 0.53
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCCCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)n1
InChIKey: WIJPZIDFDQVPQS-DHUJRADRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged recombinant BRD4 BD1 domain (44 to 168 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 0.5 hrs by FITC-labeled JQ1 based competitive fluorescence polarization assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 968.05, ALogP 9.51, HBA 14, HBD 3, PSA 175.52, QED 0.08
Compound (SMILES): C[C@@]1(C(=O)O)C[C@@H]1C[C@H](N)C(=O)O.Cl
InChIKey: RAYCULVIJPUITB-CGOLMLKISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGluR2 receptor expressed in HEK293 cells by IP-1 HTRF assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 187.19, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: YSFSXJYBUPEOJY-KDFCSQSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 979.24, ALogP 4.38, HBA 9, HBD 6, PSA 220.5, QED 0.07
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)Nc3ccc(S(N)(=O)=O)cc3Cl)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: CANAXXYLVRLJLS-PDOICOKGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 6172 nM (pChEMBL 5.210000038146973)
Descriptors: MW 614.13, ALogP 1.35, HBA 8, HBD 6, PSA 191.16, QED 0.2
Compound (SMILES): COc1ccccc1-c1nccc(COc2ccccc2C[C@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1
InChIKey: PKYIMGFMRFVOMB-KDXMTYKHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) assessed as inhibition constant by Fluorescence polarization assay
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 875.42, ALogP 8.87, HBA 12, HBD 1, PSA 132.26, QED 0.1
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccc(F)cc3Cl)c2)n1
InChIKey: HWLQUJSUBDMUPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 477.35, ALogP 5.06, HBA 7, HBD 2, PSA 84.73, QED 0.41
Compound (SMILES): CC(=O)N1CCCCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: BIPHAIUKNIRXTM-XPGKHFPBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 520.63, ALogP 1.62, HBA 5, HBD 3, PSA 133.04, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(NC(CO)CO)nc3c(C(C)C)cnn23)cc1
InChIKey: DTOOAXMGUHDYNM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 250.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.48, ALogP 1.58, HBA 9, HBD 5, PSA 136.7, QED 0.36
Compound (SMILES): Cn1c(C2CC(=O)N(c3ccc(O)c(O)c3)C2)nc2ccccc21
InChIKey: NMSLOVZFTUQMBY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 5189.4 nM (pChEMBL 5.289999961853027)
Descriptors: MW 323.35, ALogP 2.51, HBA 5, HBD 2, PSA 78.59, QED 0.71
Compound (SMILES): COc1cc2ncnc(N3CCN(c4ccc(Br)cc4)CC3)c2cc1OC
InChIKey: JAHFSQXZKPTMCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 429.32, ALogP 3.74, HBA 6, HBD 0, PSA 50.72, QED 0.63