lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCOCC2)ccc1C)n1cc(Cl)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: BHFBHWHFFLOFQF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells assessed as dissociation constant
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 568.12, ALogP 6.96, HBA 7, HBD 2, PSA 81.07, QED 0.21
Compound (SMILES): CC(C)(Oc1ccc(CN2CCN(c3ccc(C(F)(F)F)cc3)C2=O)cc1)C(=O)O
InChIKey: OFPSCUYOMOKDCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4-fused human PPAR-delta transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 265.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 422.4, ALogP 4.39, HBA 3, HBD 1, PSA 70.08, QED 0.75
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4ccn(CC5CCOC(C)(C)C5)c4n3)cc2)CC1
InChIKey: WLXYYFPUHLMIPJ-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding affinity to NanoLuc fused-NUAK1 (unknown origin) transfected in HEK293 cells assessed as target engagement incubated for 90 mins in presence of K5 tracer using NanoGlo as substrate by Nano BRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.64, ALogP 4.91, HBA 7, HBD 1, PSA 58.45, QED 0.56
Compound (SMILES): Nc1ccc(CN(Cc2nnn(C3CCCCC3)n2)C(=O)NCC(=O)N2CCCC2c2ccccc2Br)cc1
InChIKey: PTGNLXFHEWVRDI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to human full length N-terminal CypD (42 to 207 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 595.55, ALogP 4.6, HBA 7, HBD 2, PSA 122.27, QED 0.37
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc(-c3ccccc3)[nH]2)cc1
InChIKey: XBFRMFRIQGETMR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 411.47, ALogP 3.84, HBA 4, HBD 4, PSA 112.9, QED 0.36
Compound (SMILES): O=c1c(NCCc2ccc(F)cc2F)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: HZKFXCYOHGRGBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 362.76, ALogP 3.61, HBA 4, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CN(C(=O)N[C@@H]1COCC1(F)F)[C@@H](CC(F)F)c1ccncc1
InChIKey: YGZWSGLFRAAOKU-WDEREUQCSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 335.3, ALogP 2.45, HBA 3, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(c5ncco5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: XQTJZJGNRFWQQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant human PLK1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 553.63, ALogP 3.45, HBA 12, HBD 2, PSA 130.37, QED 0.28
Compound (SMILES): Fc1cc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)ccc1-c1nnn[nH]1
InChIKey: UVTWZLWLGHBWAD-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 assessed as inhibition constant by fluorescence based SynergyH1 plate reader analysis
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 406.37, ALogP 4.89, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): O=C(Cc1ccc(/C=C/C(=O)c2ncc[nH]2)cc1)Nc1ccc(F)cc1
InChIKey: IUQKDKFEPOCKFE-BJMVGYQFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 349.37, ALogP 3.63, HBA 3, HBD 2, PSA 74.85, QED 0.53
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(NCC3CCCC3)cc2C)n1
InChIKey: FSWJRYXTQAMKQA-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (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 = 100 nM (pChEMBL 7)
Descriptors: MW 301.39, ALogP 2.43, HBA 5, HBD 2, PSA 75.6, QED 0.89
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccnn23)C1
InChIKey: YFGHHTRWHWGMNP-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 392.39, ALogP 3.02, HBA 7, HBD 2, PSA 78.58, QED 0.71
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: Activation of RXRalpha (unknown origin) by measuring effective concentration
Measurement: EC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 243.26, ALogP 3.49, HBA 3, HBD 0, PSA 52.37, QED 0.61
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 = 57.54 nM (pChEMBL 7.239999771118164)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 957.64, ALogP 8.77, HBA 12, HBD 2, PSA 149.93, QED 0.13
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(Nc4cccc(Cl)c4)nc3C2)cc1
InChIKey: VIWCKCYDNOJBTI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.85, ALogP 4.79, HBA 5, HBD 1, PSA 64.11, QED 0.71
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 hexameric HIV-1 NL4.3 capsid protein assessed as dissociation constant by SPR assay
Measurement: Kd = 87.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 549.56, ALogP 4.9, HBA 6, HBD 2, PSA 121.23, QED 0.21
Compound (SMILES): CCOC(=O)C(C)(C)NC(=O)c1c(O)c2ccccc2n(OCc2ccccn2)c1=O
InChIKey: MGZWPQMXDHDNNT-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged recombinant truncated human PHD2 (181 to 426 residues) extracted from Escherichia coli BL21 DE3 cells using HIF-1alpha CODD/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.44, ALogP 1.8, HBA 8, HBD 2, PSA 119.75, QED 0.55
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-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 497.61, ALogP 4.32, HBA 6, HBD 2, PSA 83.92, QED 0.47
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCCC2CCCCC2)n1
InChIKey: JFMNBDFGCQBZMM-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (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 > 30000 nM (pChEMBL 4.5229997634887695)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.51, ALogP 2.91, HBA 7, HBD 4, PSA 104.1, QED 0.37
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 assessed as inhibition constant by fluorescence based SynergyH1 plate reader analysis
Measurement: Ki = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 480.49, ALogP 5.67, HBA 7, HBD 2, PSA 97.12, QED 0.37
Compound (SMILES): COc1cccc(-c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1
InChIKey: HKHSASYWZXBIPT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human DYRK1B expressed in baculovirus in Sf9 insect cells using RRRFRPASPLRGPPK as substrate incubated for 60 mins in presence of ATP by ADP-gloreagent based multimode reader analysis
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE by Ellman's method
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 817.1, ALogP 11.65, HBA 9, HBD 2, PSA 84.2, QED 0.1
Compound (SMILES): COc1ccc(-c2ccc3ccc(OCCCCCC(=O)NO)cc3n2)cc1I
InChIKey: DDHBRLPXBSIOEC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using acetylated-peptide substrate by fluorometric assay
Measurement: IC50 = 47.84 nM (pChEMBL 7.320000171661377)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey CV-1 cells using fluorescein-PGC1alpha coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 444.58, ALogP 5.45, HBA 7, HBD 1, PSA 81.54, QED 0.46
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 by fluorometric helicase assay
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 737.78, ALogP 3.88, HBA 12, HBD 2, PSA 150.43, QED 0.29
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat DOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 305.7 nM (pChEMBL 6.510000228881836)
Descriptors: MW 598.74, ALogP 5.78, HBA 7, HBD 1, PSA 86.33, QED 0.29
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: Binding affinity to AChE (unknown origin) assessed as dissociation constant by MST assay
Measurement: Kd = 5370 nM (pChEMBL 5.269999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 724.1 nM (pChEMBL 6.139999866485596)
Descriptors: MW 522.41, ALogP 2.74, HBA 7, HBD 3, PSA 133.96, QED 0.42
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: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 701.71, ALogP 6.84, HBA 8, HBD 2, PSA 120.25, QED 0.18
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 2 (332 to 460 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 142.18 nM (pChEMBL 6.849999904632568)
Descriptors: MW 484.61, ALogP 4.99, HBA 8, HBD 2, PSA 91.21, QED 0.4
Compound (SMILES): O=c1cnc(-c2cc(Cl)ccc2F)cn1-c1cccnc1
InChIKey: ZOKIIGQGHNEKIT-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human N-terminal GST-tagged TGFbetaR2 (190 to end residues) expressed in baculovirus infected Sf9 insect cells using MPB peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.71, ALogP 3.09, HBA 4, HBD 0, PSA 47.78, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)c1
InChIKey: OGLRJYRRYHMJPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4785 nM (pChEMBL 5.320000171661377)
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: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 195.27, ALogP 1.39, HBA 4, HBD 1, PSA 46.92, QED 0.79
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 BCR-ABL1 H396P mutant (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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 126.3 nM (pChEMBL 6.900000095367432)
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: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 1454.6 nM (pChEMBL 5.840000152587891)
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 Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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 = 2398.83 nM (pChEMBL 5.619999885559082)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using AFC based peptide as substrate by fluorometric 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: Binding affinity to NanoLuc fused-NUAK1 (unknown origin) transfected in HEK293 cells assessed as target engagement incubated for 90 mins in presence of K5 tracer using NanoGlo as substrate by Nano BRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
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 LTC4S in human PBMC cells assessed as inhibition of calcium ionophore A23187 stimulated LTC4 release preincubated for 15 mins followed by calcium ionophore stimulation and measured after 2 hrs by FRET analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 426.92, ALogP 5.07, HBA 2, HBD 0, PSA 40.62, QED 0.64
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 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 439.43, ALogP 4.02, HBA 5, HBD 0, PSA 55.2, QED 0.58
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 ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 assessed as inhibition constant by fluorescence based SynergyH1 plate reader analysis
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 428.44, ALogP 5.24, HBA 6, HBD 2, PSA 79.38, QED 0.46
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 420 nm illumination by fluorogenic assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 327.36, ALogP 3.14, HBA 5, HBD 2, PSA 75.63, QED 0.51
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 EGFR DM T790M/L858R mutant (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 392.25, ALogP 3.53, HBA 7, HBD 3, PSA 96.76, QED 0.56
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 C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (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): 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: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Binding affinity to recombinant GLP-SET domain (unknown origin) assessed as assessed as dissociation constant by ITC analysis
Measurement: Kd = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1092.9
Compound (SMILES): C[C@H]1CNC(=N)N1CCN(CCN1C[C@H](CCCNC(=N)N)N(CCCC2CCCCC2)C1=N)CCN1C[C@H](Cc2c[nH]cn2)N(CCc2ccc(F)cc2)C1=N
InChIKey: HMGFMXSGOIKVJA-LJDVJVEBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 790.1, ALogP 3.33, HBA 6, HBD 8, PSA 193.6, QED 0.05
Compound (SMILES): COc1cc(F)ccc1Oc1cc(C(F)(F)F)ncc1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIKey: QZZPVYYOOXCSPV-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 484.43, ALogP 4.7, HBA 6, HBD 1, PSA 94.59, QED 0.51
Compound (SMILES): NC(=O)c1nc(N(c2cnn(-c3ccncc3F)c2)C2CC2)sc1-c1cc(C(=O)N2CCOCC2)c[nH]1
InChIKey: QSNGJVKMSNKIII-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) by mobility shift assay
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 522.57, ALogP 2.73, HBA 9, HBD 2, PSA 135.26, QED 0.38
Compound (SMILES): C=CC(=O)N1Cc2ncnc(N3CC[C@@H](Nc4ncc(Cl)c(OC)n4)C3)c2C1
InChIKey: ULDJGRDEMMWZSO-LLVKDONJSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 342.7 nM (pChEMBL 6.460000038146973)
Descriptors: MW 401.86, ALogP 1.65, HBA 8, HBD 1, PSA 96.37, QED 0.76
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SC[C@H]2CC[C@H](COCc3nc(-c4cnn(C)c4)c(-c4ccc(C#N)cc4)n3CCc3cnn(C)c3)CC2)cc1
InChIKey: VCSXUBAIPLXSMQ-WYIYAPPPSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to BAZ2B bromodomain (unknown origin) assessed as dissociation constant by BROMOscan technology
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1030.31
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccc(Br)cc6F)cc5)[nH]c4c3)cc2)CC1
InChIKey: OKYSJTNUPVKAOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full-length recombinant human PAK1 expressed in baculovirus infected Sf9 cells by ADP-Glo Max assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.49, ALogP 6.8, HBA 4, HBD 2, PSA 64.26, QED 0.24
Compound (SMILES): COc1cc(Br)ccc1S(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: QWZQRQGXSDVPEA-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 566.43, ALogP 5.42, HBA 5, HBD 2, PSA 104.81, QED 0.31
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(C(=O)O)c(=O)n(Cc4cc(Cl)cc(C(F)(F)F)c4)c3=O)ccc21
InChIKey: KIVHPCDUSSSLJL-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.84, ALogP 2.61, HBA 8, HBD 1, PSA 108.23, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIKey: XSJRZSVAMQBQHP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR DM T790M/L858R mutant (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 369.82, ALogP 3.48, HBA 7, HBD 3, PSA 96.76, QED 0.58
Compound (SMILES): Cn1nnc(-c2c(CC(=O)N(C3CCCC3)C(C(=O)NC34CC(C)(C3)C4)c3ccccc3)cnn2C)n1
InChIKey: GCJVWOKTKPETFI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 502.62, ALogP 2.72, HBA 8, HBD 1, PSA 110.83, QED 0.51
Compound (SMILES): O=C(O)c1cccc2nc(-c3cccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)c3)cn12
InChIKey: VIPVEYJTKJMTGR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 520.37, ALogP 7.12, HBA 6, HBD 1, PSA 89.86, QED 0.25
Compound (SMILES): O=C1NCc2cc(-c3cnc4[nH]ccc4c3)c(-c3ccc(F)cc3F)cc21
InChIKey: IDKGCGYYZJSQLD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulator activity at rat mGluR3 receptor by TI flux assay-based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.35, ALogP 4.42, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): COC(=O)COc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: QSDINGJIBNVBES-CZIWCDLHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 500.45, ALogP 4.79, HBA 6, HBD 2, PSA 95.12, QED 0.4
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1
InChIKey: ZSMHZYPGJYTDQM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 494.37, ALogP 7.78, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): COc1ncc(C(CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)cc1C
InChIKey: VXADWZCMMBPIGM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.55, ALogP 3.91, HBA 6, HBD 2, PSA 87.58, QED 0.54
Compound (SMILES): CN(C)c1ccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)cc1
InChIKey: GFJXJGZDTQGVRG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 369.85, ALogP 3.4, HBA 5, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): CC(C)N(CCc1c(Br)[nH]c2ccccc12)C(C)C
InChIKey: GKZJVSCYINFGEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.28, ALogP 4.59, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(Nc4c5c(nn4C)CCCC5)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: OWMDPUUQBRIXKS-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (332 to 460 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 701.55 nM (pChEMBL 6.150000095367432)
Descriptors: MW 460.59, ALogP 4.16, HBA 8, HBD 2, PSA 91.21, QED 0.59
Compound (SMILES): O=C(O)c1csc(CCc2ccccc2)n1
InChIKey: JQBNOUSTIWPHQS-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 233.29, ALogP 2.63, HBA 3, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): COCC(F)(F)CNC(=O)N(C)[C@@H](C)c1ccncc1
InChIKey: AAPQTBCNTHJDDW-JTQLQIEISA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 287.31, ALogP 2.07, HBA 3, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): Nc1c(Cl)cc(C(=O)NCC2CCN(CCCCCNC(=O)CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCC(=O)NCCCCCN3CCC(CNC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: HZCOMEMUWUAETA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from full-length human 5-HT4R stably expressed in HEK293 cell membrane by MicroBeta2 Reader analysis
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 1248.41
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccccc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SWADANURJJDILL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 96.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 463.52, ALogP 3.84, HBA 6, HBD 3, PSA 128.34, QED 0.4
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)c6ccc(C)c(C)c6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: HONJQSQOHDFHIR-UMQNPBTBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat DOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 3086.5 nM (pChEMBL 5.510000228881836)
Descriptors: MW 630.78, ALogP 6.45, HBA 6, HBD 1, PSA 77.1, QED 0.23
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(C#N)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: OXZBUTGXMQPWII-VULFUBBASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 164.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 477.51, ALogP 1.62, HBA 11, HBD 1, PSA 166.96, QED 0.31
Compound (SMILES): Cc1c(-c2cc(O[C@H](CO)c3ccc(F)cn3)c3c(Cl)cnn3c2)nnn1C1CCN(C#N)CC1
InChIKey: OYUCEQFRNJABJW-OAQYLSRUSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 496.93, ALogP 3.32, HBA 10, HBD 1, PSA 117.39, QED 0.4
Compound (SMILES): O=[N+]([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: VHVORGQOUOILSR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 283.21, ALogP 3.75, HBA 4, HBD 1, PSA 68.06, QED 0.69
Compound (SMILES): O=C(NCCCN1CCOCC1)[C@H]1C[C@H](c2ccccc2)CN1C(=O)c1cc(C2CC2)c(O)cc1O
InChIKey: XCXDMGICEJTIPU-XUZZJYLKSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) incubated for 12 to 16 hrs by FP competition assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 493.6, ALogP 2.81, HBA 6, HBD 3, PSA 102.34, QED 0.49
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC43CC3)nc2n1-c1cccc(C2(O)COC2)n1
InChIKey: AHASZNFGKFRVOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant human PLK1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 511.59, ALogP 2.6, HBA 10, HBD 2, PSA 110.33, QED 0.38
Compound (SMILES): Cc1cc(C)cc(NNC(=O)[C@H]2CCCN2C(=O)Nc2ccc(C(F)(F)F)cc2)c1
InChIKey: IVWJZINWGOSNLM-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 420.44, ALogP 4.46, HBA 3, HBD 3, PSA 73.47, QED 0.64
Compound (SMILES): COc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: UYAVSNOGYWABKL-JSGCOSHPSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 342.38, ALogP 1.91, HBA 7, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): Nc1c(Cl)cc(C(=O)NCC2CCN(CCCCCC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)CCCCCN3CCC(CNC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: VVAWLNVSIDNTLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from full-length human 5-HT4R stably expressed in HEK293 cell membrane by MicroBeta2 Reader analysis
Measurement: Ki = 13.11 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1248.41
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1ccc(F)cc1
InChIKey: KNWNPZDEIIKBQN-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 25.61 nM (pChEMBL 7.590000152587891)
Descriptors: MW 571.61, ALogP 4.5, HBA 9, HBD 1, PSA 115.77, QED 0.25
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccc4F)c(Br)c3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: GLGATRQBEFEOKX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) using poly (Glu:Tyr)(4:1) as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 49.75 nM (pChEMBL 7.300000190734863)
Descriptors: MW 567.46, ALogP 6.8, HBA 7, HBD 1, PSA 68.74, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: XRNARPIBIZCNKL-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.33, ALogP 5.26, HBA 5, HBD 2, PSA 118.41, QED 0.37
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cnn(C(F)F)c4)CC3)C2)C1
InChIKey: PZONTIOFLBZAIH-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Modulatory activity at M1 receptor (unknown origin) expressed in CHO-K1 cells assessed as intracellular calcium flux incubated for 30 mins by Fluo-8 dye based FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.52, ALogP 3.61, HBA 7, HBD 0, PSA 66.73, QED 0.65
Compound (SMILES): CNC(=O)c1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1
InChIKey: UPFAZCYEEMIWET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of phosphorylation of Myc-tagged human MerTK expressed in mouse BaF3 cells by AlphaLISA assay
Measurement: EC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 447.46, ALogP 1.16, HBA 10, HBD 3, PSA 157.09, QED 0.39
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]nc(-c3ccnc(N)n3)c2c1
InChIKey: GIPZDUVROJFPAW-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 292.35, ALogP 1.52, HBA 5, HBD 2, PSA 83.72, QED 0.7
Compound (SMILES): O=C(NCCCc1cccnc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1
InChIKey: PYIJMHVSGSHTMZ-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as binding inhibition constant (Kd) incubated for 10 hrs in presence of atorvastatin-FITC probe by fluorescence polarization analysis
Measurement: Kd = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 527.09, ALogP 5.62, HBA 4, HBD 2, PSA 91.4, QED 0.34
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cccc(Oc4cccc(F)n4)c3)n(-c3ccncn3)c2C1
InChIKey: IVHDCKMUHUWXGL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 428.43, ALogP 3.68, HBA 7, HBD 0, PSA 86.03, QED 0.36
Compound (SMILES): CN1CCC2(CC1)C(=O)N(Cc1c(F)cc(C(=O)NO)cc1F)CN2c1ccccc1
InChIKey: YWJXSGWTOQPDJC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 6101.3 nM (pChEMBL 5.210000038146973)
Descriptors: MW 430.46, ALogP 2.35, HBA 5, HBD 2, PSA 76.12, QED 0.58
Compound (SMILES): COC1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: RRHRZHXXCQUTJH-DIVCQZSQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 647.66, ALogP 7.97, HBA 7, HBD 2, PSA 75.44, QED 0.2
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccc6cnn(CC(F)F)c6c5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: CURPUJHDCSZNLC-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 622.7, ALogP 5.23, HBA 10, HBD 1, PSA 107.53, QED 0.21
Compound (SMILES): CCCCC#Cc1ccc(-c2nc3c(N)nc(C#CCCCC)nc3n2[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)cc1
InChIKey: VXRXHDKWIIPFTF-ONVPUPLMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3AR extracted from human HeLa cell membrane assessed as inhibition constant incubated for 180 mins by beta scintillation counter analysis
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 483.62, ALogP 4.07, HBA 7, HBD 3, PSA 110.08, QED 0.36
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccccc3Cl)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: NAOAWKYONFMOSW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 572.54, ALogP 6.82, HBA 5, HBD 1, PSA 79.37, QED 0.28
Compound (SMILES): O=C1C(Nc2ccc(N3CCNCC3)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: DLNSURDCQVALOZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 438.53, ALogP 3.49, HBA 5, HBD 2, PSA 64.68, QED 0.58
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCOC2)ccc1C)n1cc(Br)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: XSSBTGRFBQTQDG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells assessed as dissociation constant
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 598.54, ALogP 6.68, HBA 7, HBD 2, PSA 81.07, QED 0.21
Compound (SMILES): NC(=O)c1ccc(CN(Cc2ccccc2F)C(=O)c2ccc3nc(N)ccc3c2)cc1
InChIKey: NJKJKKVXARORSS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.47, ALogP 3.9, HBA 4, HBD 2, PSA 102.31, QED 0.49
Compound (SMILES): c1ccc(-n2cc(-c3ccnc(NCCc4ccncc4)n3)cn2)cc1
InChIKey: FYADXANFFXPFKL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length GST-tagged human recombinant MNK2 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min by ADP-Glo kinase assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 342.41, ALogP 3.38, HBA 6, HBD 1, PSA 68.52, QED 0.58