lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCCCC4)c(OC)cc23)c1
InChIKey: NWVPPOKGUJSUIJ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 481, ALogP 5.78, HBA 7, HBD 1, PSA 79.64, QED 0.39
Compound (SMILES): CSc1ccccc1Nc1nc(N2CC[C@H](N)C2)cc(C(F)(F)F)c1C#N
InChIKey: FVPKMYHVWXJPEM-NSHDSACASA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 393.44, ALogP 3.97, HBA 6, HBD 2, PSA 77.97, QED 0.77
Compound (SMILES): O=C(NC(Nc1nc(Cl)cc(Nc2ccc(C(F)(F)F)cc2)n1)C(Cl)(Cl)Cl)OCCNC(=O)c1cnc(C(F)(F)F)s1
InChIKey: RTJMCSRSLLFNFQ-UHFFFAOYSA-N
Target: Cell division cycle protein 20 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q12834
Assay: Binding affinity to Cdc20 (unknown origin) assessed as dissociation constant measured after 360 secs by surface plasmon resonance assay
Measurement: Kd = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 701.26, ALogP 6.63, HBA 9, HBD 4, PSA 130.16, QED 0.06
Compound (SMILES): NC(=O)c1cc(-c2ccnc3[nH]ncc23)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: XVSOTLVBXBTWNF-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 372.22, ALogP 4.03, HBA 3, HBD 3, PSA 100.45, QED 0.51
Compound (SMILES): N#Cc1ccc(Nc2ncc(-c3ccnc(F)c3)c(Nc3c(F)cc(-c4ccncc4)cc3F)n2)cc1
InChIKey: ATOPYYAHEKUSDS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 Reverse transcriptase incubated for 40 mins by Pico-green reagent based fluorescence analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 495.47, ALogP 6.38, HBA 7, HBD 2, PSA 99.41, QED 0.26
Compound (SMILES): COC(=O)CCCOc1c(O)ccc2cc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc12
InChIKey: DBTGEUXVVIAKMK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 462.45, ALogP 5.53, HBA 7, HBD 1, PSA 87.36, QED 0.3
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccnn23)C1
InChIKey: YFGHHTRWHWGMNP-GFCCVEGCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 392.39, ALogP 3.02, HBA 7, HBD 2, PSA 78.58, QED 0.71
Compound (SMILES): O=C1Nc2ccc(I)cc2/C1=C\c1cc(Br)cc(Br)c1O
InChIKey: DULCFVNKQWLMJY-NYYWCZLTSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of LC3B (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 45 mins by AlphaScreen assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CCc1c(CC2CCCCC2)nc(SCC(=O)c2ccc(OP(=O)(OC)OC)cc2)[nH]c1=O
InChIKey: IWSKLHDDFMKFLO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 494.55, ALogP 5.21, HBA 8, HBD 1, PSA 107.58, QED 0.2
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3occc3c2)n1
InChIKey: FZOIVTAPERBYEV-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 382.42, ALogP 5.91, HBA 6, HBD 1, PSA 83.97, QED 0.43
Compound (SMILES): Cc1ccc2cc(C3CC(c4cccnc4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1
InChIKey: MXNCFDMMPSGVPB-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 278.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 422.87, ALogP 4.13, HBA 5, HBD 1, PSA 95.75, QED 0.62
Compound (SMILES): CCOc1cccc2cccc(/C=C/[N+](=O)[O-])c12
InChIKey: KFLZXGIBVQVWCS-MDZDMXLPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha LBD (unknown origin) assessed as dissociation constant by fluorescence titration assay
Measurement: Kd = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 243.26, ALogP 3.49, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(N3CC[C@@H](NC(=O)Nc4ccc(C(F)(F)F)cc4F)C3=O)c(F)c2F)C1
InChIKey: QNVLAGZHIJSTNJ-RHSMWYFYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in forskolin/IBMX-treated CHO cells incubated for 30 mins by HTRF HiRange cAMP assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 529.49, ALogP 4.19, HBA 4, HBD 2, PSA 67.92, QED 0.57
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc2N1
InChIKey: FUCJNUNRWNXJNR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 368.41, ALogP 3.25, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC(c5ccc6c(c5)C(C)(C)c5nc(=O)c7c(Cl)cccc7n5-6)CC4)CC3)no2)C(C)C)cc1
InChIKey: KVYJABKVKUTYLH-CXACOAFGSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 957.64, ALogP 8.77, HBA 12, HBD 2, PSA 149.93, QED 0.13
Compound (SMILES): Cc1c(-c2ccc3c(=O)[nH]c(-c4ccc(C(C)(C)O)cc4)cn23)cccc1-n1c(=O)[nH]c2c(F)cccc2c1=O
InChIKey: RKXSGALXPWVQAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 536.56, ALogP 4.63, HBA 6, HBD 3, PSA 112.36, QED 0.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: XDKOMOTXAODLKU-FXCLHVMOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1702.94
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(Nc4cccc(Cl)c4)nc3C2)cc1
InChIKey: VIWCKCYDNOJBTI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 379.85, ALogP 4.79, HBA 5, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): CCCCCn1c(=O)c(C(=O)Nc2cccc([N+](=O)[O-])c2O)c(O)c2ccccc21
InChIKey: MTPUEWZWWODBAU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.41, ALogP 3.76, HBA 7, HBD 3, PSA 134.7, QED 0.23
Compound (SMILES): O=C(CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1)NC(=O)NC1CC1
InChIKey: IZYAFYFBZDFOJU-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of 6 His-tagged Helicobacter pylori MurI ATCC 700824 extracted from Escherichia coli BL21 DE3 cells assessed as turnover of D-glutamate to L-glutamate incubated for 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 404.54, ALogP 3.95, HBA 6, HBD 3, PSA 86.88, QED 0.54
Compound (SMILES): CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccc2scnc2c1
InChIKey: YYCSXOVZNJRGRY-DEOSSOPVSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to monomeric HIV-1 NL4.3 capsid protein assessed as dissociation constant by SPR assay
Measurement: Kd = 152.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 549.56, ALogP 4.9, HBA 6, HBD 2, PSA 121.23, QED 0.21
Compound (SMILES): Cc1ccc(NCC(C)(C)N)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: RXYIHMVBRQLMPS-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) extracted from Escherichia coli BL21 (DE3) cells using RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 35 mins by FRET analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 375.52, ALogP 4.79, HBA 3, HBD 3, PSA 67.15, QED 0.58
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3c(OC)cccc3oc2=O)cc1
InChIKey: NDCVLHZSPJWXRG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Activation of wild type SHP1 (unknown origin) using DiFUMP as substrate by fluorescence based microplate reader analysis
Measurement: EC50 = 37430 nM (pChEMBL 4.429999828338623)
Descriptors: MW 438.48, ALogP 3.55, HBA 7, HBD 1, PSA 98.08, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CC(=O)NC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: QANKBMDZDHAQFS-FTGYNQKTSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells assessed as inhibition of ant-CXCR4 PE-antibody binding to receptor preincubated with compound for 45 mins followed by anti-CXCR4 PE-antibody addition and measured after 30 mins by flow cytometry based competitive binding assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 961.05, ALogP -4.09, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): COc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1ccncc1
InChIKey: GPWLKWJOSCXXAL-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 (unknown origin) over expressed in HEK cells assessed as reduction in deltamethrin-stimulated channel activation by FLIPR assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 407.32, ALogP 4.69, HBA 5, HBD 1, PSA 73.34, QED 0.62
Compound (SMILES): COCCNc1nnc2c(n1)[nH]c1cc(-c3c(C)noc3C)ccc12
InChIKey: GKHMQCHIROEXOJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 338.37, ALogP 2.84, HBA 7, HBD 2, PSA 101.75, QED 0.54
Compound (SMILES): CCOC(=O)C(C)(C)NC(=O)c1c(O)c2ccccc2n(OCc2ccccn2)c1=O
InChIKey: MGZWPQMXDHDNNT-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 425.44, ALogP 1.8, HBA 8, HBD 2, PSA 119.75, QED 0.55
Compound (SMILES): Cc1ccc2cc(C3CC(c4ccc(-c5ccccc5)cc4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1
InChIKey: IURMNMFYCVPOET-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 168.5 nM (pChEMBL 6.769999980926514)
Descriptors: MW 497.98, ALogP 6.41, HBA 4, HBD 1, PSA 82.86, QED 0.31
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: WCPPIWIMDFTABK-WIOYSNFSSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 497.61, ALogP 4.32, HBA 6, HBD 2, PSA 83.92, QED 0.47
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCNCC5)o4)cc3OC)nc2N1CC1CCCC1
InChIKey: QDVJXCSIEFPNAZ-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 561.69, ALogP 3.44, HBA 11, HBD 2, PSA 124.78, QED 0.4
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCCC2CCCCC2)n1
InChIKey: JFMNBDFGCQBZMM-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 329.45, ALogP 3.21, HBA 5, HBD 2, PSA 75.6, QED 0.85
Compound (SMILES): Cc1ccc2c(CN[C@H]3CC[C@@H](Nc4ncc(C(=O)NO)cn4)CC3)cn(C)c2c1.Cl
InChIKey: GSCMXDMDAVSJGU-GNXQHMNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 408.51, ALogP 2.91, HBA 7, HBD 4, PSA 104.1, QED 0.37
Compound (SMILES): O=C(Nc1c[nH]c2cc(F)ccc12)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2C1
InChIKey: SFBAEQOKWKMKPZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 417.27, ALogP 5.69, HBA 1, HBD 3, PSA 63.92, QED 0.37
Compound (SMILES): CC1=CC[C@]2(C(C)C)CC1[C@H](c1ccnc3ccccc13)N2
InChIKey: OMLYFXCGICKBCH-ZYJPSCNZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.82
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNc1cc(C(=O)NO)c[nH]1
InChIKey: NUZHQKWSGKHJFT-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 = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 458.52, ALogP 4.7, HBA 6, HBD 4, PSA 108.5, QED 0.21
Compound (SMILES): Cc1nc(Cn2c(-c3ccc(OCCN4CCNCC4)cc3Cl)nc3c(OC4(C)CC4)ncnc32)cs1
InChIKey: VJJJKFVMEINNHA-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta using dTTP as substrate incubated for 1 hr PPiLight inorganic pyrophosphate assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 540.09, ALogP 4.18, HBA 10, HBD 1, PSA 90.22, QED 0.34
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(C(F)(F)F)cc4)cs3)cc2)no1
InChIKey: ROHNNTJNKZHUDU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 480.49, ALogP 5.67, HBA 7, HBD 2, PSA 97.12, QED 0.37
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)/C=C/C(=O)OCc1ccccc1)c1cccc2ccccc12
InChIKey: OUZCGCXCGYMFEA-JRWGXLCNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 549.63, ALogP 4.71, HBA 5, HBD 3, PSA 113.6, QED 0.15
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(N2CCOCC2)cc1)c1ccc(F)cc1Cl
InChIKey: YBYHAGZZVDJHQZ-MTHGBGMCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from full length human estrogen receptor alpha incubated for 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 100.4 nM (pChEMBL 7)
Descriptors: MW 491.99, ALogP 6.78, HBA 3, HBD 1, PSA 49.77, QED 0.29
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(C(F)(F)F)cc3)s2)ccc1OC(C)C(=O)O
InChIKey: WNLROXVAQXOGAO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 454.5, ALogP 5.68, HBA 6, HBD 1, PSA 72.31, QED 0.46
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(CCc3ccc4[nH]ncc4c3)nn2)cc1F
InChIKey: FPGOZENVYQMBOF-CQVJSGDESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 57.95 nM (pChEMBL 7.239999771118164)
Descriptors: MW 394.43, ALogP 3.32, HBA 5, HBD 2, PSA 71.42, QED 0.5
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc3c(c2)CC(=S)N3)c(C(F)(F)F)c1
InChIKey: JYWKAUJVOOJDRY-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 361.31, ALogP 5.69, HBA 1, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): COc1cccc(-c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1
InChIKey: HKHSASYWZXBIPT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using DYTKtide as substrate incubated for 60 mins in presence of ATP by ADP-gloreagent based multimode reader analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 373.46, ALogP 4.03, HBA 5, HBD 2, PSA 67.76, QED 0.57
Compound (SMILES): CC(=O)C1=C(C)NC(SCCCSc2nnc(Cc3ccccc3Nc3c(Cl)cccc3Cl)n2-c2ccc(Cl)c(Cl)c2)=NC1c1ccc(Cl)cc1
InChIKey: IFFNXAGFWIBYAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 817.1, ALogP 11.65, HBA 9, HBD 2, PSA 84.2, QED 0.1
Compound (SMILES): CCN1CN(Cc2ccc(Cl)cc2)C(=O)S1
InChIKey: XDKLDFBALVSBNI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 256.76, ALogP 3.2, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Cc1cc(SCC(=O)c2ccc3c(ccc4ccccc43)c2)cc(C)[o+]1.[Br-]
InChIKey: UTWNLGHANKXNEC-UHFFFAOYSA-M
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 incubated for 1 hr by HTRF assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 359.47, ALogP 6.46, HBA 2, HBD 0, PSA 28.37, QED 0.18
Compound (SMILES): COc1ccc(-c2ccc3ccc(OCCCCCC(=O)NO)cc3n2)cc1I
InChIKey: DDHBRLPXBSIOEC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 extracted from human A549 nucleus incubated for 1 hr by fluorometric assay
Measurement: IC50 = 33.51 nM (pChEMBL 7.46999979019165)
Descriptors: MW 506.34, ALogP 4.96, HBA 5, HBD 2, PSA 80.68, QED 0.19
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(OC(C)(C)C)cc3)s2)ccc1OCC(=O)O
InChIKey: KQNCKLYLQYEEHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 444.58, ALogP 5.45, HBA 7, HBD 1, PSA 81.54, QED 0.46
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cn(-c3cc(-c4ccn[nH]4)ccc3OC)nn2)c1
InChIKey: PPZAMDYTLFNIBC-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.46, ALogP 2.48, HBA 8, HBD 2, PSA 124.02, QED 0.47
Compound (SMILES): CC(=O)/C=C/C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: ANJCNRWKZIKDKS-JRJUITNWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 457.53, ALogP 3.56, HBA 4, HBD 3, PSA 104.37, QED 0.36
Compound (SMILES): COc1ccc2c(Oc3cnn(C(C)(C)C(=O)NO)c3)ccnc2n1
InChIKey: CEGITIKZCLRCQJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 343.34, ALogP 1.87, HBA 8, HBD 2, PSA 111.39, QED 0.54
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CCC4(CCCOC4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: DZWQLJCTQVMHMX-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 737.78, ALogP 3.88, HBA 12, HBD 2, PSA 150.43, QED 0.29
Compound (SMILES): Cc1nc(C#Cc2ccccc2)cnc1NC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1Cl
InChIKey: DOPZUMNMUFNABQ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK-1 channel expressed in CHO cells by thallium flux assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 462.94, ALogP 5.44, HBA 5, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): CCOCc1nc2c(N)nc(C)c(Sc3ccc(CN(C)C)c4cc[nH]c34)c2[nH]1
InChIKey: DQVWUXYFCRWPKO-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 reporter gene using Quanti-blue as substrate preincubated for 20 hrs followed by substrate addition and measured after 1 hr by spectrophotometric analysis
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.55, ALogP 4.08, HBA 6, HBD 3, PSA 95.85, QED 0.42
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)OCC(C)C)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: IMGMCLOSSDDDDA-LIVFIWEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 99.8 nM (pChEMBL 7)
Descriptors: MW 598.74, ALogP 5.78, HBA 7, HBD 1, PSA 86.33, QED 0.29
Compound (SMILES): O=CNCCNC(=O)c1ncc2cc(Oc3ccccc3)ccc2c1O
InChIKey: UDXYRGFWWCYHFH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) using [1-14C]alphaKG as substrate assessed as substrate decarboxylation by measuring 14CO2 production incubated for 2 hrs by microplate reader analysis
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 351.36, ALogP 2.21, HBA 5, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)NCc3ccccc3Cl)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: TXDGAIVYTXJVGV-YPHQRDJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 628.29, ALogP 6.03, HBA 5, HBD 5, PSA 110.02, QED 0.26
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: CUSADZJTBLAVNG-DCHHJFKFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 299.7 nM (pChEMBL 6.519999980926514)
Descriptors: MW 522.41, ALogP 2.74, HBA 7, HBD 3, PSA 133.96, QED 0.42
Compound (SMILES): CC1=C(c2cc(F)cc(F)c2)[C@@H](c2ccc(/C=C/CN3CC(CF)C3)cc2)Oc2cc(O)ccc21
InChIKey: DVZLOPUYTKPWHJ-KERJOWMUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin)
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 477.53, ALogP 6.65, HBA 3, HBD 1, PSA 32.7, QED 0.43
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(Cc2ccnc(Nc3cc(-c4ccc(F)c5ccoc45)c(F)cn3)c2)CC1
InChIKey: XMQFCPRLHXMSBC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 701.71, ALogP 6.84, HBA 8, HBD 2, PSA 120.25, QED 0.18
Compound (SMILES): CCc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OCC2CCS(=O)(=O)CC2)c(CO)c1
InChIKey: MKCNGPCOBGPREK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 521.7, ALogP 3.87, HBA 6, HBD 1, PSA 100.98, QED 0.57
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIKey: AVWBUZODORULTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 498.63, ALogP 3.28, HBA 8, HBD 3, PSA 135.72, QED 0.45
Compound (SMILES): CCc1cc(Nc2nn(C)c3ccccc23)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: DNRQEQIMNNTGGF-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 484.61, ALogP 4.99, HBA 8, HBD 2, PSA 91.21, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc2c(=O)[nH]c(-c3ccc(C(C)(C)C)cc3)nc12
InChIKey: MIRDUYFRAUHKPN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 347.42, ALogP 4.01, HBA 3, HBD 2, PSA 74.85, QED 0.7
Compound (SMILES): CC1COC2(C1)Cn1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c1C(=O)C2(C)C
InChIKey: MTXSDIPLGHBLQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 446.45, ALogP 2.78, HBA 6, HBD 2, PSA 97.63, QED 0.76
Compound (SMILES): O=c1cnc(-c2cc(Cl)ccc2F)cn1-c1cccnc1
InChIKey: ZOKIIGQGHNEKIT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.71, ALogP 3.09, HBA 4, HBD 0, PSA 47.78, QED 0.73
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4ccncc4)cc3s2)c1
InChIKey: FPQRUMPWFCVSFM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type ROCK2 (1 to 553 residues) expressed in baculovirus-infected Sf21 cells by HTRF KinEASE assay
Measurement: IC50 = 295.9 nM (pChEMBL 6.53000020980835)
Descriptors: MW 374.47, ALogP 4.9, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)c1
InChIKey: OGLRJYRRYHMJPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3049 nM (pChEMBL 5.519999980926514)
Descriptors: MW 485.54, ALogP 1.78, HBA 7, HBD 3, PSA 126.53, QED 0.51
Compound (SMILES): CCn1c(NC(C)C)nc(C)cc1=O
InChIKey: WMSAGLZSRGFIMA-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of TEV protease cleavable N-terminal His6/Thioredoxin-tagged human recombinant PDE7A1 (47 to 482 residues) expressed in baculovirus-infected Sf21 cells using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 195.27, ALogP 1.39, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): O=C(O)c1cnn(-c2cccc(Br)n2)c1
InChIKey: VAXQCTYHIJMMKU-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 268.07, ALogP 1.73, HBA 4, HBD 1, PSA 68.01, QED 0.84
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCON4CCN(C)CC4)c(OC)cc23)ccc1Cl
InChIKey: ZMCCJBZQTVFCER-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type BCR-ABL1 (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 497.98, ALogP 4.08, HBA 9, HBD 1, PSA 92.11, QED 0.44
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(Br)cc3F)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CVDAXHGZPXXJKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 83060 nM (pChEMBL 4.079999923706055)
Descriptors: MW 560.41, ALogP 4.74, HBA 6, HBD 3, PSA 128.34, QED 0.31
Compound (SMILES): COc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)c(F)cc3F)cnc2c1
InChIKey: SMSJZMLYKAVJSR-FZMZJTMJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch-clamp assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 377.37, ALogP 2.8, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(Cc4ccco4)CC3)C2=O)c(F)c1
InChIKey: WPVCSHKSHUQEJH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 478.52, ALogP 3.38, HBA 6, HBD 2, PSA 89.26, QED 0.42
Compound (SMILES): CCc1cc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)ccn1
InChIKey: DRNMVUQKFQVVHB-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 396.54, ALogP 3.36, HBA 7, HBD 4, PSA 94.99, QED 0.59
Compound (SMILES): O=C1CSc2ccc(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4)CC3)cc2N1
InChIKey: DAVYDKFUJABELU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.48, ALogP 4.84, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1OC
InChIKey: BWUVRFIQLNQAMO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Ac-RR-AFC as substrate preincubated for 10 to 15 mins followed by substrate addition and measured for 30 to 60 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.51, ALogP 3.49, HBA 6, HBD 1, PSA 89.87, QED 0.44
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C(C)(C)O3)cc(OC)c1OC
InChIKey: RLZDEBRTKMVTHD-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.49, ALogP 3.69, HBA 8, HBD 1, PSA 95.04, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC2(CCCC(=O)N2c2ccc(Cl)c(F)c2)CC1
InChIKey: QOKKDKNMZGDVHI-DHZHZOJOSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human LTC4S assessed as conversion of LTA4-Me to LTC4-Me using GSH as substrate preincubated for 15 mins followed by substrate addition and measured after 5 mins by HTRF analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 426.92, ALogP 5.07, HBA 2, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CC(C)C(=O)n1ncc2cc(-n3cc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nn3)ccc21.Cl
InChIKey: BLHDUQUXHGZOKA-OZYANKIXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 9.97 nM (pChEMBL 8)
Descriptors: MW 436.47, ALogP 3.84, HBA 7, HBD 1, PSA 77.63, QED 0.5
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1cccc(C(F)(F)F)c1
InChIKey: UGITVYPQGLPPQG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 439.43, ALogP 4.02, HBA 5, HBD 0, PSA 55.2, QED 0.58
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCCCNc2ccc4c(c2)C(=O)N(C2CCC(=O)NC2=O)C4=O)(c2ccccc2)O3)c1F
InChIKey: WSVNRGJZQIUCOK-RVYPFZRYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 798.27, ALogP 4.98, HBA 10, HBD 4, PSA 178.39, QED 0.09
Compound (SMILES): Cc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(C)CC2)cc1F
InChIKey: MEHLLTYOFWBLPE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 417.49, ALogP 3.26, HBA 7, HBD 1, PSA 76.1, QED 0.55
Compound (SMILES): CCc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OC2CCS(=O)(=O)CC2)c(CO)c1
InChIKey: GQVFZCQWVQWUPK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 507.67, ALogP 3.62, HBA 6, HBD 1, PSA 100.98, QED 0.61
Compound (SMILES): COc1cccc2c(N3CCC4(CC3)CC(NS(N)(=O)=O)C4)ncnc12
InChIKey: AQRNTULSPJICJM-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 377.47, ALogP 1.18, HBA 6, HBD 2, PSA 110.44, QED 0.83
Compound (SMILES): FC(F)(F)c1ccc(-c2csc(Nc3ccc(-c4nnn[nH]4)c4c3CCC4)n2)cc1
InChIKey: CBHMFRKPAKJMOC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 428.44, ALogP 5.24, HBA 6, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): Cc1ccc(-c2nnc(CSc3ccc(OC(C)(C)C(=O)O)c(C)c3)s2)cc1
InChIKey: RSFUYJNOGXICGU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 414.55, ALogP 5.36, HBA 6, HBD 1, PSA 72.31, QED 0.53
Compound (SMILES): CCn1cncc1Cn1c(Cc2ccc(-c3cccc(OCc4ccc(Cl)c5ccoc45)n3)cc2F)nc2ccc(C(=O)O)cc21
InChIKey: SYWIBEGKORVRJV-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 5.52 nM (pChEMBL 8.260000228881836)
Descriptors: MW 636.08, ALogP 7.77, HBA 8, HBD 1, PSA 108.2, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(Nc3ccc4[nH]cc(C#N)c4c3)c2)cc1
InChIKey: NSAAPVYBHDUISK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 366.42, ALogP 5.34, HBA 3, HBD 3, PSA 80.71, QED 0.46
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)cc6ccccc56)c3C#N)COC(C)(C)C4)C2)C1
InChIKey: LVOLUZDANAQOQH-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant His-tagged GDP-bound human KRAS G12C/C118A mutant (1 to 169 residues) (unknown origin) extracted by Escherichia coli assessed as SOS1-catalyzed GDP-GTP exchange preincubated for 2 hrs followed by SOS1 and GTP addition for 30 mins and measured after 45 mins of GST-tagged c-RAF addition by luminescence based Alphascreen assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 494.6, ALogP 4.56, HBA 6, HBD 1, PSA 89.69, QED 0.54
Compound (SMILES): CC1CCC(C(=O)N(C)c2ccc(Oc3ccccc3C(F)(F)F)cc2C(=O)O)CC1
InChIKey: HHLOXMQXNBWQJP-UHFFFAOYSA-N
Target: Hepatitis C virus NS5B RNA-dependent RNA polymerase (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q8JXU8
Assay: Inhibition of Hepatitis C virus NS5B polymerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.44, ALogP 5.99, HBA 3, HBD 1, PSA 66.84, QED 0.63
Compound (SMILES): COc1ccc2c(c1)S/C(=C\c1cccc(C(=O)NO)c1)C2=O
InChIKey: CSYHPSWGEPPONB-NVNXTCNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under dark condition by fluorogenic assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 327.36, ALogP 3.14, HBA 5, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C(C)=O)CC5)s4)cc3OC)nc2N1C1CCCCC1
InChIKey: GEUKIVCTAUVXHL-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 619.8, ALogP 4.31, HBA 11, HBD 1, PSA 119.92, QED 0.39
Compound (SMILES): Cn1cc(Nc2ncc(Cl)c(Nc3cccc(NC(=O)CCl)c3)n2)cn1
InChIKey: PWOZDVFDDDVXCC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 392.25, ALogP 3.53, HBA 7, HBD 3, PSA 96.76, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(-c7ccccc7)nsc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIKey: QSXBVCMYQAXEEM-JSOSNVBQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 745.93, ALogP 5.95, HBA 11, HBD 1, PSA 134.41, QED 0.21
Compound (SMILES): N#Cc1c[nH]c2ccc(Nc3cccc(C(=O)Nc4ccc(F)cc4)c3)cc12
InChIKey: KIUMZYOWGOVRRX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 370.39, ALogP 5.17, HBA 3, HBD 3, PSA 80.71, QED 0.46
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(C)Cc1cc(C(=O)O)c(C)s1)CO2
InChIKey: YUIFYZGDBVNZFC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.46, ALogP 3.59, HBA 5, HBD 1, PSA 76.07, QED 0.82
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOCCOCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3\N(C)c4ccccc4C3(C)C)C(C)(C)c3ccccc32)C1c1cccc(Cl)c1Cl
InChIKey: KFJQQEDVBSLYEP-UHFFFAOYSA-O
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Antagonist activity at Cav1.2 (unknown origin) stably expressed in HEK293 cells assessed as inhibition of LTCC current by Whole cell patch clamp assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 953.04, ALogP 10.15, HBA 9, HBD 2, PSA 118.44, QED 0.05
Compound (SMILES): COc1cc2c(NC3CCN(CCCC(=O)NCCCCCCCCCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)CC3)cc(N3CCOCC3)nc2cc1OCCCN1CCCC1
InChIKey: XCTYJTWSGALDJD-DPDRHGIRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4-BD2 domain (unknown origin) assessed as assessed as dissociation constant by ITC analysis
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1092.9