lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc2cccc(N)c2C)cc1
InChIKey: CPGGYNJFIDSKOW-IRLDBZIGSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Inhibition of VHL/Elongin B/Elongin C (unknown origin) using FAM-DEALA-Hyp-YIPD as substrate by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 464.59, ALogP 2.83, HBA 6, HBD 3, PSA 108.55, QED 0.49
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: YLVGLAFEPVMTMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 515.55 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1019.13
Compound (SMILES): Cc1ccc(=O)n(-c2cccc(CN[C@H]3CCC[C@@H](Nc4ccc5[nH]ncc5c4)C3)c2)c1
InChIKey: LWPFVYFLCQBXTN-FCHUYYIVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 427.55, ALogP 4.54, HBA 5, HBD 3, PSA 74.74, QED 0.42
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccc(O)cc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
InChIKey: MYHBJWGJCFCDGS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of C-terminal His-tagged human recombinant PARP-1 (1 to 1014 residues) expressed in Sf9 insect cells incubated for 1 hr by 32P-NAD+-based filter binding assay
Measurement: IC50 = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 450.47, ALogP 2.05, HBA 5, HBD 2, PSA 106.6, QED 0.63
Compound (SMILES): CCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2ccccc2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: ZYPVPNMCWQOTCC-MKYOLNSUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 594.13, ALogP 6.78, HBA 5, HBD 3, PSA 90.9, QED 0.28
Compound (SMILES): Cc1ccc2nc(CCCN3CCN(c4ccccn4)CC3)sc2c1
InChIKey: RKWPOXKBYLPBIG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 352.51, ALogP 3.75, HBA 5, HBD 0, PSA 32.26, QED 0.7
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5ccc6[nH]ccc6c5)C4)ncnc3n2)cc1F
InChIKey: XXKUVEJIXZKSAQ-FQEVSTJZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 483.55, ALogP 4.28, HBA 6, HBD 2, PSA 91.73, QED 0.39
Compound (SMILES): O=c1onc(Cc2c(F)cccc2Cl)n1CC1CCC(F)(F)CC1
InChIKey: JWCZRBZHJMNWJP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 360.76, ALogP 4.05, HBA 4, HBD 0, PSA 48.03, QED 0.83
Compound (SMILES): CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c2c(cnn2CCN(C)C)c1
InChIKey: JGQPFOKRNQHGSE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.57, ALogP 4.25, HBA 8, HBD 2, PSA 92.9, QED 0.37
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.[I-]
InChIKey: MUXZIDVTRILCTQ-USRGLUTNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.49, ALogP 4.52, HBA 3, HBD 2, PSA 49.69, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(NCC(C)(C)C)ncc2C(N)=O)cc1
InChIKey: ZJLHTQLLPXVPRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal GST-tagged recombinant full length human JNK1 expressed in baculovirus infected Sf9 insect cells using IPTTPITTTYFFFKKK as substrate incubated for 60 mins in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 87.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 356.43, ALogP 2.74, HBA 6, HBD 4, PSA 122.03, QED 0.63
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)ccc2OC)s1
InChIKey: KRCKKVJYQGAKAQ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 390.85, ALogP 3.83, HBA 7, HBD 1, PSA 86.23, QED 0.71
Compound (SMILES): Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc4c3c(c2Cl)OC[C@@H]2CN(C(=O)C[C@@H]3CCNC3)CCN42)c1C(F)(F)F
InChIKey: CCTWJWQCQSOANN-UFYCRDLUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 675.16, ALogP 4.14, HBA 10, HBD 2, PSA 121.97, QED 0.39
Compound (SMILES): O=C(NCc1cn2cc(CNCCC3CC(F)(F)C3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: KMYYVXPCYXSYCX-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 466.49, ALogP 2.8, HBA 7, HBD 2, PSA 92.8, QED 0.39
Compound (SMILES): O=C(CCCCNC(=O)c1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1)NO
InChIKey: SQHAWZZNBNZYOX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 533.37, ALogP 3.63, HBA 6, HBD 6, PSA 165.31, QED 0.13
Compound (SMILES): COc1ccc(CN(CCC2(C(C)C)CCOC(C)(C)C2)C(=O)c2ccco2)cc1
InChIKey: SQGCJJXFRGWDAL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulator activity at human C-terminal his 6 tagged NAMPT using NAM and PRPP as substrate by coupled enzymatic analysis
Measurement: EC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 413.56, ALogP 5.55, HBA 4, HBD 0, PSA 51.91, QED 0.57
Compound (SMILES): C=C1CC[C@@](C)([C@H](C)CC(=O)[C@@H]2[C@H]3C[C@@H]4[C@@]5(C)CCC[C@@](C)(C(=O)O)[C@@H]5CC[C@@]4(C=C3C(C)C)[C@@]2(C)C(=O)O)[C@@]12CCC1=C2CC[C@H]2C(C)(C)C(=O)CC[C@]12C
InChIKey: IXZNGRKOKFLBFB-RHXQWVFTSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACL (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 769.12, ALogP 11.44, HBA 4, HBD 2, PSA 108.74, QED 0.25
Compound (SMILES): COc1ccc2c3c(oc2c1)CN(CCOc1ccc(C(=O)NO)cc1)CC3
InChIKey: TUJYCBJVVRQGSW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 382.42, ALogP 3, HBA 6, HBD 2, PSA 84.17, QED 0.5
Compound (SMILES): COC[C@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-XKBFBRDOSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): Brc1cc(Br)c2oc(Cn3ccnc3)cc2c1
InChIKey: UZJSCEXYIOSTHP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 8053.78 nM (pChEMBL 5.090000152587891)
Descriptors: MW 356.02, ALogP 4.2, HBA 3, HBD 0, PSA 30.96, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(-c4ccncc4F)cc23)cc1
InChIKey: JCTYJSVIHIBIIZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.46, ALogP 4.04, HBA 7, HBD 1, PSA 84.84, QED 0.56
Compound (SMILES): N#Cc1ccc(COc2cccc(N3C=NN(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: JPLFRBGWWDUUGF-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 573.56, ALogP 3.91, HBA 10, HBD 1, PSA 129.1, QED 0.32
Compound (SMILES): Cc1[nH]c(C(=O)Nc2cc(C(=O)O)ccc2OC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1Cl
InChIKey: KVYNGMIIOFONPX-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 512.39, ALogP 5.36, HBA 5, HBD 3, PSA 120.96, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1OC(F)(F)F)C1CCCN1C(=O)c1cc(Cl)c(O)c(Cl)n1
InChIKey: ZXNZFBNMUMPELX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.25, ALogP 3.91, HBA 5, HBD 2, PSA 91.76, QED 0.64
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)c[nH]c2=O)CC1
InChIKey: ONMIDJGZPOMNKG-AULYBMBSSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 316.36, ALogP 1.25, HBA 5, HBD 2, PSA 89.01, QED 0.89
Compound (SMILES): NCCNc1ccnc2cc(Oc3ccccc3)ccc12
InChIKey: ITEZQRAYJKUBCM-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 279.34, ALogP 3.4, HBA 4, HBD 2, PSA 60.17, QED 0.75
Compound (SMILES): CN1C(=S)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#Cc3ccccc3C#N)cc21
InChIKey: UJHFMPAONJFMQU-QHCPKHFHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant RIPK1 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 518.6, ALogP 3.62, HBA 6, HBD 2, PSA 106.93, QED 0.31
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNCC(C)(C)N2CCOCC2)cc1
InChIKey: XSEMHHCRYVCBEC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.72, ALogP 4.82, HBA 8, HBD 2, PSA 81.23, QED 0.32
Compound (SMILES): CN1C(=O)c2ccc(Cl)cc2N2C(=O)CC[C@]12C(=O)Nc1cncc(Cl)c1
InChIKey: CSHDBBLSXAAVQZ-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.24, ALogP 2.94, HBA 4, HBD 1, PSA 82.61, QED 0.83
Compound (SMILES): CCOc1ccc2nc(C)cc(Nc3ccc(N4CCCCC4)cc3)c2c1
InChIKey: LRROGIXQXAYXDX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 361.49, ALogP 5.68, HBA 4, HBD 1, PSA 37.39, QED 0.63
Compound (SMILES): O=C1COc2ccc(N3CC(CCNCC4Cc5cccc(Cl)c5C4)OC3=O)nc2N1
InChIKey: UEWSGKREJWLMAB-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity incubated for 80 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 442.9, ALogP 2.79, HBA 6, HBD 2, PSA 92.79, QED 0.67
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)SC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: FYOINHVULKRDTO-OZTUMTBISA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1827.02
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: MKHLHLAXBRMALM-DJNXLDHESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 0.379 nM (pChEMBL 9.420000076293945)
Descriptors: MW 540.46, ALogP 3.65, HBA 7, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1
InChIKey: DYJACALVAPOPKZ-RDBSUJKOSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 306.36, ALogP 0.08, HBA 5, HBD 2, PSA 92.86, QED 0.75
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCCC1C(=O)NCCO
InChIKey: IUMHGLOZBGZMDR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 537.06, ALogP 4.92, HBA 6, HBD 2, PSA 80.26, QED 0.43
Compound (SMILES): NC(=O)c1ccc(Nc2nc(Oc3c(Cl)cccc3C(F)(F)F)nc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: SXWBDQQZISLIOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 553.85, ALogP 6.86, HBA 6, HBD 2, PSA 103.02, QED 0.25
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCN(C)CC5)CC4)cc3OC)c12
InChIKey: USHOEMKGQVRKSK-QFIPXVFZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 551.74, ALogP 3.1, HBA 11, HBD 3, PSA 130.48, QED 0.33
Compound (SMILES): Nc1nc(=O)n(-c2cccc(CN[C@H]3CCC[C@@H](Nc4ccc5[nH]ncc5c4)C3)c2)cc1F
InChIKey: NRYOEFJILISCEA-ZWKOTPCHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 447.52, ALogP 3.34, HBA 7, HBD 4, PSA 113.65, QED 0.36
Compound (SMILES): [2H]C([2H])(c1ccccc1C(F)(F)F)n1c(C)nc2c(C)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c1=O
InChIKey: VWLKLPGOFPETDX-ZWGOZCLVSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 536.34, ALogP 6.35, HBA 5, HBD 2, PSA 84.22, QED 0.32
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCOCC5)cn4)sc23)cc1Cl
InChIKey: UVBHKULZWFACFT-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 10.29 nM (pChEMBL 7.989999771118164)
Descriptors: MW 712.2, ALogP 7.58, HBA 10, HBD 1, PSA 107.81, QED 0.16
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCN)C(N)=O
InChIKey: BWHJRWURSRZJHZ-FKWFRFQNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Partial agonist activity against mouse MC1R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 785.69, ALogP 0.29, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
InChIKey: LHDKPFSHXFFALR-HDICACEKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 506.57, ALogP 3.97, HBA 7, HBD 4, PSA 116.4, QED 0.47
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(CN2C[C@@H](c3ccccc3)CC2=O)C(C)(C)C1
InChIKey: FWVCCIREXASRFD-RASJMTDNSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 454.66, ALogP 4.6, HBA 3, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O)nn1
InChIKey: AYAVWLPVTNEMLE-JIPSWAFLSA-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) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 305.3 nM (pChEMBL 6.510000228881836)
Descriptors: MW 591.67, ALogP 2.15, HBA 12, HBD 4, PSA 153.24, QED 0.19
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCC(=O)Nc1ccc2ccccc2c1
InChIKey: SXAJCXIZSNDNSH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 553.62, ALogP 4.49, HBA 8, HBD 3, PSA 146.16, QED 0.23
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4c(cnn4CCN4CC5OC(C)(C)OC5C4C4COC(C)(C)O4)c3)ccc2[nH]1
InChIKey: RLPRCIFXQRKNHB-YABMJKKOSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 643.79, ALogP 4.51, HBA 10, HBD 2, PSA 119, QED 0.29
Compound (SMILES): COC(=O)CN1CC(=O)N(c2c3c(cc4c2CCC4)CCC3)C1=O
InChIKey: CJKOUHPWIHFBEU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.37, ALogP 1.61, HBA 4, HBD 0, PSA 66.92, QED 0.62
Compound (SMILES): C[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(-c4ccc(O)c(O)c4)nn(C4CCCC4)c3c2)cc1
InChIKey: WKPODRILVGWKPD-SFHVURJKSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 486.57, ALogP 6.39, HBA 6, HBD 3, PSA 104.81, QED 0.25
Compound (SMILES): Cc1cc(C)c(C2=C(c3cn(CCCn4ccnc4)c4ccc(Br)cc34)C(=O)NC2=O)c(C)c1
InChIKey: FRKYLDWDRUXOJS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 517.43, ALogP 5.18, HBA 5, HBD 1, PSA 68.92, QED 0.36
Compound (SMILES): COc1ccc(Nc2nc(NCC3(N)CC3)nc3c2cnn3C)cc1Cl
InChIKey: HHBZKAPTJWTQLT-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 373.85, ALogP 2.67, HBA 8, HBD 3, PSA 102.91, QED 0.61
Compound (SMILES): Cn1nc2cc1CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c(c(Cl)ccc13)-c1c(cnn1C)CSC2
InChIKey: MNEITBNKIZISIA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Cy5-labeled BIM BH3 peptide (H3N-(C/Cy5Mal)-WIAQELRRIGDEFN-OH) from MCL-1 (unknown origin) assessed as inhibition constant incubated for 60 mins by HTRF assay
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 658.25, ALogP 7.87, HBA 9, HBD 1, PSA 87.1, QED 0.19
Compound (SMILES): C/C1=C\C[C@@H](O)[C@H](C)[C@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
InChIKey: ONEKFAPECJXSTI-ZUHQKBLDSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of IL-4 induced STAT6 signaling in human HepG2 cells harboring pRL-EF1alpha, pGL3-TK-7xN4 and TOPO-Stat6 plasmid assessed as luciferase activity incubated for 24 hrs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.81, ALogP 2.76, HBA 6, HBD 3, PSA 104.06, QED 0.61
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C1=CCN(C(=O)CCl)CC1
InChIKey: RCNLMKQNLLHXMA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 294.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 541.44, ALogP 5.83, HBA 5, HBD 2, PSA 92.79, QED 0.37
Compound (SMILES): CCn1cc(C(C)N2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1
InChIKey: IPOPHOWHJRXREU-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.56, ALogP 2.6, HBA 6, HBD 1, PSA 87.54, QED 0.71
Compound (SMILES): CN1C(=O)/C(=C/c2cncnc2)NC1=S
InChIKey: BSYFYFLQJULWRE-UQCOIBPSSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.26, ALogP 0.16, HBA 4, HBD 1, PSA 58.12, QED 0.54
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: DOWWMURRNHXEAV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 45 mins by ELISA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 494.6, ALogP 3.38, HBA 7, HBD 2, PSA 124.15, QED 0.31
Compound (SMILES): COc1ncc(-c2cn3c(-c4cn(CCN(C)C)nn4)cnc3cn2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: ZZBQULZCKNNNCR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 555.57, ALogP 2.7, HBA 11, HBD 1, PSA 132.43, QED 0.29
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)NC1CCCCC1
InChIKey: STJWSEYYIZJOMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 597.57, ALogP 5.78, HBA 3, HBD 2, PSA 112.51, QED 0.29
Compound (SMILES): Cc1nn2cc1CN(C)CCOCCNC(=O)c1nn(CCOC(=O)C(C)(C)C)c3ccc(cc13)Nc1nccc-2n1
InChIKey: OSLGUUGNWXTALK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 575.67, ALogP 2.85, HBA 12, HBD 2, PSA 141.32, QED 0.35
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CO)cc4ccccc43)CC2)CC1
InChIKey: MNCLQFXBMWGDDJ-PUZFROQSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 354.54, ALogP 4.99, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): Cc1nn(C2CCN(C)CC2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIKey: XDYVNPQRNBECCI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.53, ALogP 3.21, HBA 7, HBD 1, PSA 83.72, QED 0.67
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2CC(=O)c1ccc(N)cc1
InChIKey: NHKNGBOSEWMDOF-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 ( unknown origin )
Measurement: IC50 = 168.1 nM (pChEMBL 6.769999980926514)
Descriptors: MW 449.5, ALogP 1.67, HBA 10, HBD 2, PSA 133.07, QED 0.3
Compound (SMILES): O=C1CCN(c2cccc(OCc3ccc(CN4CCOCC4)cc3)c2)C(=O)N1
InChIKey: BMLNMNBNBLSVBZ-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 2.54, HBA 5, HBD 1, PSA 71.11, QED 0.81
Compound (SMILES): O=C1CC(c2nc(Cc3ccccc3)no2)CCCN1c1ccc(F)cc1
InChIKey: JDEQIOZWDZJSDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 4.1, HBA 4, HBD 0, PSA 59.23, QED 0.7
Compound (SMILES): Cn1ncc2c(NCC(F)(F)F)nc(NCC(N)c3ccccc3)nc21
InChIKey: WOWHSALJLYMUGY-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 365.36, ALogP 2.45, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(CSC2=CC(=O)c3cccc(O)c3C2=O)cc1
InChIKey: OEPKFGVILXUIKK-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.46, ALogP 4.89, HBA 4, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): Clc1ccc2c(N[C@H]3CCCNC3)ccnc2c1
InChIKey: VASODSQATBAKTA-NSHDSACASA-N
Target: Fermitin family homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQL6
Assay: Inhibition of His6-tagged KIND1 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 261.76, ALogP 3.05, HBA 3, HBD 2, PSA 36.95, QED 0.87
Compound (SMILES): O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cncc(F)c2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: LHPNNCFPSMFSSP-FQEVSTJZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 493.39, ALogP 4.24, HBA 5, HBD 1, PSA 65.54, QED 0.58
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccccc4Cl)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: GBLLGOJWPPULFE-OAHLLOKOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.99, ALogP 4.06, HBA 9, HBD 2, PSA 137.49, QED 0.36
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc5occc5c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: MZZIULFUXGVMGF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 588.06, ALogP 7.34, HBA 8, HBD 2, PSA 110.98, QED 0.16
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](c2ccc3[nH]c(CNCC45CC(F)(C4)C5)cc3c2)[C@@H](O)[C@H]1O
InChIKey: SZFMMALFCILUJL-INZZEXGYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 8.24 nM (pChEMBL 8.079999923706055)
Descriptors: MW 555.45, ALogP 3.69, HBA 7, HBD 5, PSA 125.01, QED 0.25
Compound (SMILES): c1cc2cc(Cn3ccnc3)ccc2cn1
InChIKey: DFBKXRXNGANUOF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 209.25, ALogP 2.48, HBA 3, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2CCN(C(=O)c3cccs3)CC2)cc1O
InChIKey: YAEKVJLEHOMFKE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 57.65 nM (pChEMBL 7.239999771118164)
Descriptors: MW 389.43, ALogP 1.68, HBA 6, HBD 3, PSA 119.83, QED 0.72
Compound (SMILES): O=c1[nH]cnc2c(Sc3cccc(O)c3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: KJEDJEHDFQNZDC-SFKRKKMESA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 365.31, ALogP 2.26, HBA 5, HBD 5, PSA 139.3, QED 0.45
Compound (SMILES): CC(C)C(=O)N1C(C)CN(S(=O)(=O)c2ccccc2)CC1C(=O)NCc1ccc(-c2ccco2)c(F)c1
InChIKey: FGVITNLHMXPEIQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in CHO cells incubated for 1 to 2 hrs by IP-1 reagent based fluorescence analysis
Measurement: IC50 = 11.18 nM (pChEMBL 7.949999809265137)
Descriptors: MW 527.62, ALogP 3.65, HBA 5, HBD 1, PSA 99.93, QED 0.51
Compound (SMILES): Clc1ccc2nc3c4ccccc4ncc3n2c1
InChIKey: RDTBFXGUBBOYPI-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani Top1 assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.69, ALogP 3.69, HBA 3, HBD 0, PSA 30.19, QED 0.48
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: GYERMSAQTZZWTD-GMGKOPGTSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Inhibition of [125I]-VEGF-A165 binding to NPR1 (unknown origin) transfected in HUVECs incubated for 2 hrs by plate reader analysis
Measurement: IC50 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 599.69, ALogP 3.22, HBA 8, HBD 6, PSA 194.32, QED 0.06
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc(F)c(C(F)(F)F)c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: XKYYEKJWALXUHB-ZYMOGRSISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 557.55, ALogP 3.5, HBA 7, HBD 2, PSA 119.03, QED 0.45
Compound (SMILES): CC(=O)NC[C@H]1CNC[C@H](N(C(=O)c2ccc(-n3nnc4cccnc43)cc2)c2ncccc2Cl)C1
InChIKey: SUTWPJDKWOMFME-YLJYHZDGSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 504.98, ALogP 2.62, HBA 8, HBD 2, PSA 117.93, QED 0.41
Compound (SMILES): CC(=O)OCC(=O)Nc1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: APTHIEWSUULFSE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 = 142.5 nM (pChEMBL 6.849999904632568)
Descriptors: MW 309.33, ALogP 2.73, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): CC(C)(C)CNc1ncc(Br)c(Nc2ccccc2C(N)=O)n1
InChIKey: HSEASLMARZYTKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal GST-tagged recombinant full length human JNK1 expressed in baculovirus infected Sf9 insect cells using IPTTPITTTYFFFKKK as substrate incubated for 60 mins in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 378.27, ALogP 3.54, HBA 5, HBD 3, PSA 92.93, QED 0.74
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccc(F)c4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)o1
InChIKey: DKSHULYLMFGNSX-OAQYLSRUSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body preparations using ceramide and UDP-glucose as substrate by UDP-Glo based luminometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.47, ALogP 4.36, HBA 5, HBD 1, PSA 79.46, QED 0.66
Compound (SMILES): COc1ccc(CNC(=O)CCCc2ccc(I)s2)cc1
InChIKey: ZJWTYOUTSMECSM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 415.3, ALogP 4, HBA 3, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): CCCCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c1ccc(=O)n2CCO
InChIKey: IBWGQOHJAUNGQB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 478.47, ALogP 3.91, HBA 6, HBD 3, PSA 105.48, QED 0.4
Compound (SMILES): CCN(c1cc(NC(=O)/C=C/CN(C)C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: BUFOAWFNJNUSEL-CMDGGOBGSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged recombinant full-length human EZH2 Y641F mutant in PRC2 complex expressed in baculovirus infected Sf9 cells using H3K27me0 biotin/SAM as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 523.68, ALogP 3.29, HBA 6, HBD 3, PSA 106.77, QED 0.41
Compound (SMILES): CCCCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2cccc(F)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: LPLSXPSLBPAZCA-JNHBBQSGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 640.17, ALogP 7.7, HBA 5, HBD 3, PSA 90.9, QED 0.22
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncn(C4CCCCC4)c3c2)cn1
InChIKey: GOJDKYWISRHQEN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 378.52, ALogP 4.93, HBA 5, HBD 0, PSA 43.18, QED 0.55
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: BTBGJDYOVWSUBK-FZWOKBRSSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 2192.66
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCCN3Cc3ccccc3)cc2)cc1
InChIKey: FWWZNWCRXJQHCP-HKBQPEDESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 534.66, ALogP 5.38, HBA 5, HBD 3, PSA 96.69, QED 0.24
Compound (SMILES): COc1ccc(-c2cccc3c2CC[C@@H]3Oc2nc(OC)c(CNCCO)cc2Cl)cc1OC
InChIKey: YGSOLRXFVLLKIQ-QFIPXVFZSA-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 incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 484.98, ALogP 4.58, HBA 7, HBD 2, PSA 82.07, QED 0.41
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2c(Cl)cccc2C(F)(F)F)CC1
InChIKey: VRKFYQLAODZAOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 7659 nM (pChEMBL 5.119999885559082)
Descriptors: MW 541.96, ALogP 5.45, HBA 4, HBD 2, PSA 81.33, QED 0.35
Compound (SMILES): O=S(=O)(Oc1cccc(Br)c1)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: LRSDMBBJSMFOLC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 565.45, ALogP 5.2, HBA 7, HBD 1, PSA 90.65, QED 0.32
Compound (SMILES): CC(O)CC(C(=O)NCc1ccc(F)cc1)N(C)CC/C=C/c1ccccc1-c1ccccc1
InChIKey: UNFOZDODHPSRBK-MDWZMJQESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 460.59, ALogP 5.28, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3cccc(O)c23)ccc1F)N1CCN(C(=O)C2CC2)CC1
InChIKey: HCSDBWQLMBCURU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of C-terminal His-tagged human recombinant PARP-1 (1 to 1014 residues) expressed in Sf9 insect cells incubated for 1 hr by 32P-NAD+-based filter binding assay
Measurement: IC50 = 0.175 nM (pChEMBL 9.760000228881836)
Descriptors: MW 450.47, ALogP 2.05, HBA 5, HBD 2, PSA 106.6, QED 0.63
Compound (SMILES): Nc1ncc(-c2cc(N3CC4CC3C4)nc(N3C[C@@H]4C[C@H]3CO4)c2)nc1OC(F)F
InChIKey: PNRYMBQBCUWLCC-FFKWVLBGSA-N
Target: Protein delta homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P80370
Assay: Inhibition of DLK (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.43, ALogP 2.3, HBA 8, HBD 1, PSA 89.63, QED 0.79
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc(C(=O)O)c2)c(C(F)(F)F)c1
InChIKey: QLTMVSQUAQJJRC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 338.28, ALogP 4.26, HBA 2, HBD 2, PSA 74.6, QED 0.87
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccoc1CN1CCOCC1
InChIKey: REEYFMYDCIUPCO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of FAM-labeled probe from recombinant biotinylated Cbl-b (unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 444.49, ALogP 2.66, HBA 6, HBD 2, PSA 96.17, QED 0.63
Compound (SMILES): Nc1nc2cc(-c3nn(CCCC(=O)OCc4ccc(OCc5c(-c6ccccc6)no[n+]5[O-])cc4)c4ncnc(N)c34)ccc2o1
InChIKey: RLWHJOSHZYMYLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4E-BP1 peptide as substrate incubated for 45 mins in presence of ATP by Lance Ultra assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 633.63, ALogP 4.19, HBA 14, HBD 2, PSA 210.17, QED 0.15
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccnnc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: KNIDTPXRAUDOAV-MTIPRXJHSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 819.26, ALogP 0.9, HBA 10, HBD 6, PSA 259.95, QED 0.13