lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccncc1-c1cccc2c1OCCN2c1ccccc1
InChIKey: COHFJQPPHXIADS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 302.38, ALogP 4.59, HBA 3, HBD 0, PSA 25.36, QED 0.69
Compound (SMILES): Cn1cc(Nc2nc(NC3CCOCC3)c3nc(CC#N)ccc3n2)cn1
InChIKey: MWCZZMKIONRYDB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 364.41, ALogP 2.16, HBA 9, HBD 2, PSA 113.57, QED 0.71
Compound (SMILES): COc1cccc(-n2ncc3c(-c4cnccc4C)ccnc32)c1
InChIKey: KQVWYTLYAHUHRC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 316.36, ALogP 3.8, HBA 5, HBD 0, PSA 52.83, QED 0.58
Compound (SMILES): COC(=O)c1cc2c(cn1)[nH]c1ccc(NCc3ccccc3)cc12
InChIKey: JTYYMOMTGZSRFM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 331.38, ALogP 4.11, HBA 4, HBD 2, PSA 67.01, QED 0.55
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1CCC2(CCCN2Cc2ccc(F)c(F)c2)CC1
InChIKey: GYHRANYJOBNLHW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 447.96, ALogP 5, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@H](CCCc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: IRCMRSLUMHHOCX-VIJAQQJFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 699.84 nM (pChEMBL 6.159999847412109)
Descriptors: MW 402.58, ALogP 6.11, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1C(=O)O
InChIKey: UCOAVWWDPGVKPJ-CPIYQPHESA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of Heparanase-1 (unknown origin) by HTRF method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 540.65, ALogP 4, HBA 8, HBD 6, PSA 173.98, QED 0.15
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N(CCCCCC(=O)O)[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: DEUNKXAIWRWNTD-BJVUKCLFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by spectrophotometric method
Measurement: IC50 = 42.83 nM (pChEMBL 7.369999885559082)
Descriptors: MW 2877.35
Compound (SMILES): Oc1cc(Cl)c(C(F)(F)F)c(-c2ncc3c(N4CC5CCC4CN5)nc(OCC45CCCN4CCC5)nc3c2F)c1
InChIKey: RAJWEESLEYHKEL-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12D mutant in human AGS cells assessed as reduction in phosphorylated ERK level incubated for 3 hrs
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 593.03, ALogP 5.16, HBA 8, HBD 2, PSA 86.64, QED 0.39
Compound (SMILES): O=C1CC(c2ccc(O)c(Cl)c2)Oc2cc(O)cc(O)c21
InChIKey: GOSBDBOXKLAPRA-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR V30M mutant (unknown origin) expressed in Escherichia coli by ITC assay
Measurement: Kd = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 306.7, ALogP 3.16, HBA 5, HBD 3, PSA 86.99, QED 0.75
Compound (SMILES): CCOc1ncc(-c2ccc(N)nc2)cc1N
InChIKey: FIROOQCJSZWITB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 230.27, ALogP 1.71, HBA 5, HBD 2, PSA 87.05, QED 0.84
Compound (SMILES): CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NCC(N)=O
InChIKey: YJKNBYBEJYUUHW-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the invention were screened in an in vitro kinase assay against several members of the TGFβ family of Ser/Thr kinases. The kinases tested were ALK1 (ACVRL1), ALK2 (ACVR1), ALK3 (BMPR1A), ALK4 (ACVR1B), ALK5 (TGFBR1), and ALK6 (BMPR1B). Standard kinase testing conditions and techniques were employed. For each case, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compound of the invention were delivered into the reaction, followed 15-20 min later by addition of a mixture of ATP and 33P ATP to a final concentration of 10 μM. Reactions were carried out at RT for 120 min, followed by spotting of the reactions onto P81 ion exchange filter paper. Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. Kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle. IC50 values were generated from activity values performed at multiple concentrations.
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 441.89, ALogP 4.02, HBA 5, HBD 3, PSA 110, QED 0.51
Compound (SMILES): NC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1coc(-c2ccnc(CO)c2)n1
InChIKey: HWCVUWPMQWSOET-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 412.41, ALogP 1.13, HBA 9, HBD 3, PSA 158.39, QED 0.54
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@H](/C=C/S(C)(=O)=O)CCC(=O)O
InChIKey: KOVSURHHZKAEKF-XWBFIUNOSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C using Z-Arg-Arg-AM as substrate at 3 microM relative to control
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 308.36, ALogP -1.4, HBA 6, HBD 4, PSA 146.79, QED 0.43
Compound (SMILES): CCCC(COC)c1c(CC)nn2c(-c3cc(OC)c(OC)cc3Cl)nc(C)nc12
InChIKey: INODOJWMUKLIET-UHFFFAOYSA-N
Target: Corticoliberin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01143
Assay: Binding affinity to rat CRF receptor assessed as inhibition constant
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.95, ALogP 4.86, HBA 7, HBD 0, PSA 70.77, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: BJACKHBSJJXIHC-WPYHUPBPSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 preincubated for 30 mins followed by EGF(A) addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1253.56
Compound (SMILES): Cc1cc2nc(O)cc(C(=O)Nc3nc4ccccc4s3)c2cc1C
InChIKey: XMYNRVDBDSOTDD-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: Inhibition of human germ cell alkaline phosphatase
Measurement: IC50 < 75 nM (pChEMBL 7.125)
Descriptors: MW 349.42, ALogP 4.42, HBA 5, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): CCCc1cc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIKey: DOKQNWOVZXEACS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 505.65, ALogP 4.71, HBA 9, HBD 1, PSA 97.53, QED 0.39
Compound (SMILES): CC(C)N1Cc2cc(F)ccc2OCC(C)(C)NC(=O)c2cnc3ccc1nn23
InChIKey: WCSITSBWFOSTLO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 397.45, ALogP 3.18, HBA 6, HBD 1, PSA 71.76, QED 0.68
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MGUDNDBPVZPSQA-JOFNPIDHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 3999.45 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.41, ALogP 3.35, HBA 3, HBD 0, PSA 51.21, QED 0.69
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)N=CN(CCCN(C)C1CCCCC1)C3
InChIKey: BBGBTOPSYUIPQM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 354.5, ALogP 4.31, HBA 4, HBD 1, PSA 43.86, QED 0.84
Compound (SMILES): C[C@]12CCC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: PJMNEPMSGCRSRC-IEVKOWOJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 1099.01 nM (pChEMBL 5.960000038146973)
Descriptors: MW 300.4, ALogP 3.27, HBA 3, HBD 0, PSA 51.21, QED 0.69
Compound (SMILES): Cc1c(COC(C)(C)C(=O)NCc2ccc(C(=O)O)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C(F)(F)F)cc1
InChIKey: DCSCGGYEUWOGTN-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor by FLIPR analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 620.46, ALogP 7.48, HBA 5, HBD 2, PSA 93.45, QED 0.2
Compound (SMILES): CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1cccc(OCc2ccccc2)c1
InChIKey: OQUTUAYCQYNRLQ-HAHDFKILSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by microplate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 447.52, ALogP 3.72, HBA 5, HBD 1, PSA 102.06, QED 0.58
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN(C)CCCC
InChIKey: SMGSEIHDXHABOX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 572.75, ALogP 5.45, HBA 8, HBD 1, PSA 106.58, QED 0.19
Compound (SMILES): COc1ccc2c(ccn2-c2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)c1
InChIKey: OQEIQUOAQQFLAI-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human THRalpha transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 428.24, ALogP 3.05, HBA 7, HBD 1, PSA 105.7, QED 0.54
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3cccc(F)c3)nc2-c2ccc3c(cnn3C(F)F)c2)n1
InChIKey: FRYSBKWOXOBQNB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 448.45, ALogP 5.94, HBA 5, HBD 2, PSA 71.42, QED 0.34
Compound (SMILES): CC(N[C@H]1CC[C@H](NC(=O)c2cnc3nc(C4CC4)ccc3c2)CC1)C(F)F
InChIKey: ZXOJWLAQYIYEHC-ZWNDMSQQSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 388.46, ALogP 3.79, HBA 4, HBD 2, PSA 66.91, QED 0.79
Compound (SMILES): CC1=C(c2ccccc2)C1C(=O)NCc1nc(-c2cccc(F)c2)no1
InChIKey: ZGQIGYFYBVHMEM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using MDA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET analysis
Measurement: IC50 = 66960 nM (pChEMBL 4.170000076293945)
Descriptors: MW 349.37, ALogP 3.6, HBA 4, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): CCC[C@]1(O)CC[C@@]2(CCN(c3ccc(OC(F)(F)F)cc3)C2=O)CC1
InChIKey: YJVSFAZOEDSXEX-IYARVYRRSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human HSL
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 371.4, ALogP 4.41, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): O=C1/C(=C/c2cc3ccccc3[nH]2)Oc2ccccc21
InChIKey: YHZMBMZVTSFXLA-YBEGLDIGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 261.28, ALogP 3.78, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(=O)CC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)O2
InChIKey: PPBVLCXRMSVIEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant
Measurement: Ki = 8940.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 475.52, ALogP 3.03, HBA 8, HBD 1, PSA 142.07, QED 0.51
Compound (SMILES): CCCCO[C@H]1CN(c2ccc(O[C@@H]3CCN(c4cc(OC)ncc4Cl)C[C@H]3C)cc2)[C@@H](CC(=O)O)[C@@H]1C
InChIKey: MSJSWRFGNLAKMZ-UAVGYUILSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 546.11, ALogP 5.52, HBA 7, HBD 1, PSA 84.36, QED 0.37
Compound (SMILES): C=C1C[C@@H](c2ccc(O)cc2O)Oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c21
InChIKey: MZUJERGMGUKNHG-QFIPXVFZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 422.52, ALogP 6.06, HBA 5, HBD 4, PSA 90.15, QED 0.44
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccc(Cl)cc3)cc2)nc2cnccc12)C(N)=O
InChIKey: KFUPSHPLPAHYAR-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 441.92, ALogP 5.16, HBA 5, HBD 2, PSA 104.69, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)/C=N/OCc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ATFCNLVUGGJYEX-DHRBKSIMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 701.8, ALogP -0.95, HBA 10, HBD 6, PSA 252.68, QED 0.09
Compound (SMILES): Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)sc2c1
InChIKey: ZJQKDBQLWSCFQQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.6, ALogP 6.37, HBA 4, HBD 1, PSA 59.06, QED 0.4
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: FRJRUCNOMGJHID-AWEZNQCLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 599.48, ALogP 2.69, HBA 10, HBD 3, PSA 151.61, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCC3(CC2)CC(=O)c2ccc(O)cc2O3)c([N+](=O)[O-])c1
InChIKey: WYRAOTGCFPPQHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 433.44, ALogP 1.95, HBA 8, HBD 2, PSA 153.07, QED 0.55
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2)c(-n2cccc2)c1C)C(C)C
InChIKey: FXCQBWNLXWLLGM-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 4869 nM (pChEMBL 5.309999942779541)
Descriptors: MW 414.89, ALogP 3.55, HBA 6, HBD 1, PSA 78.15, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(cn3)ncc(=O)n4-c3ccc(N)cc3)nc2)CC1
InChIKey: FZTJRBHYCRPKFZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 428.5, ALogP 2.25, HBA 9, HBD 2, PSA 105.2, QED 0.48
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1C/C=C1\CCC(CNC(=O)c2cc3ccccc3[nH]2)C1
InChIKey: HFPHPWOFSUNVRW-QIBJJAHESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 7.41 nM (pChEMBL 8.130000114440918)
Descriptors: MW 459.59, ALogP 4.06, HBA 5, HBD 3, PSA 96.27, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)/C(=N\NC(=O)CNC(=O)C(C)c1ccc(CC(C)C)cc1)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: NUEAHYMDXCXIOO-CWAJCWQHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) by Ellman's method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 638.85, ALogP 6.12, HBA 6, HBD 2, PSA 92.26, QED 0.22
Compound (SMILES): Cc1onc(-c2ccccc2)c1COCCCCCNC(=O)C(C)S
InChIKey: SXOJHTOVXGQVDN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length recombinant HDAC2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.5, ALogP 3.77, HBA 5, HBD 2, PSA 64.36, QED 0.5
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc3c(c2)CN(C[C@H]2CC[C@H](C(F)(F)F)CC2)[C@H]3C(C)C)nc1
InChIKey: KEKCGMLTBGENHB-GCOVDLRRSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Inhibition of human IL-17 by whole blood assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 552.66, ALogP 5.33, HBA 6, HBD 1, PSA 92.26, QED 0.48
Compound (SMILES): CCc1nnc2c3ccccc3nc(Nc3cccc(C(=O)O)c3)n12
InChIKey: INDKHRIZOIEPIG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A (unknown origin) using cAMP as substrate incubated for 30 mins by Ba(OH)2 precipitation assay based scintillation counter
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 333.35, ALogP 3.28, HBA 6, HBD 2, PSA 92.41, QED 0.6
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(-c4ccccc4)ccc3CCC2)cc1)C1CCOCC1.[Cl-]
InChIKey: QDGJIMSLHSBDSK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: Antagonist activity at CXCR5 (unknown origin)
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 481.66, ALogP 6.47, HBA 2, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): O=C(NCc1ccc(N2CCCC2=O)cc1)c1cc(=O)c2ccccc2o1
InChIKey: REAFJZKIZSICLE-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3/full length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using synthetic RNA 5'P-uacacucgaucuggacuaaagcugcuc-3' and SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by RF/MS analysis
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 362.39, ALogP 2.85, HBA 4, HBD 1, PSA 79.62, QED 0.77
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OCC(C)C)nc2C2(CCCCC2)C1(C)C
InChIKey: UOMXYCDNPJDTQB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Antagonist activity at human TSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 374.49, ALogP 4.03, HBA 5, HBD 1, PSA 84.42, QED 0.86
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2O[C@H]2CCOC2)CC1
InChIKey: WAYSVGLDKMEZLH-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 0.406 nM (pChEMBL 9.390000343322754)
Descriptors: MW 512.97, ALogP 4.89, HBA 7, HBD 1, PSA 85.81, QED 0.45
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCN5CCCCCC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: BHNAORVEXRBMID-YOGXEWEVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at recombinant human histamine H3 receptor expressed in CHO-K1 cells preincubated for 10 mins followed by [35S]GTPgammaS addition and measured after 60 mins by TopCount NXT based scintillation analysis
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 464.74, ALogP 6.65, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): O=C(N[C@H]1CC[C@H](N2CC(F)(F)C2)CC1)c1cnc2cc(C3CC3)ncc2c1
InChIKey: FFNXMEXDSZNWMU-QAQDUYKDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 386.45, ALogP 3.5, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)nc2)c2ncccc2c1
InChIKey: DFRAPHVFURUQSM-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 443.48, ALogP 3.84, HBA 5, HBD 2, PSA 109.25, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)/C(=N\NC(=O)C(NC(=O)C(C)c1ccc(CC(C)C)cc1)C(C)C)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: JJNNHTVFAVRIPN-ZJWNILRBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) by Ellman's method
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 680.93, ALogP 7.14, HBA 6, HBD 2, PSA 92.26, QED 0.18
Compound (SMILES): Cc1ncc(-c2nc3c(OC4(C)CC4)nc(Nc4cnn(C5CCN(C)CC5)c4)nc3cc2F)cn1
InChIKey: SZURKEABSBIIMJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 489.56, ALogP 4.07, HBA 10, HBD 1, PSA 106.77, QED 0.43
Compound (SMILES): O=C1/C(=N/Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1
InChIKey: VIQSBJOMLQLAKC-BSYVCWPDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild type SHP2 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 465.45, ALogP 3.06, HBA 8, HBD 2, PSA 154.57, QED 0.32
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCCCCCCCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c4ccc(Cl)cc4)CC3)c21
InChIKey: VLYIIJVXJVEICJ-CZUNFGTBSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 (unknown origin)
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 812.46, ALogP 6.21, HBA 9, HBD 3, PSA 148.07, QED 0.1
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(F)c(F)c5)CC4)c3)n2)cn1
InChIKey: UVXXPAWPKIVYJB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 476.53, ALogP 5.68, HBA 6, HBD 0, PSA 64.28, QED 0.34
Compound (SMILES): O=C(Nc1cnccc1N1CCCCC1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: QMPGWYFQWWEQDM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 365.44, ALogP 3.07, HBA 5, HBD 2, PSA 87.22, QED 0.85
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccc(F)cc3)cc2)nc2cnccc12)C(N)=O
InChIKey: CQZXCWWMMNVIFZ-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 425.47, ALogP 4.65, HBA 5, HBD 2, PSA 104.69, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5ccccc5F)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: CYDYWAYVIILVQJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 554.63, ALogP 3.83, HBA 10, HBD 2, PSA 104.34, QED 0.33
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3cnc4ccccc4c3)c3c(N)ncnc32)C1
InChIKey: IQJPWAAWPFBLPZ-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR del19/T790M using biotinEEPLYWSFPAKKK-NH2 as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.44, ALogP 3.19, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): CC(C)c1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2CO)n1
InChIKey: BHWGZPATDOVSCG-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 564.52, ALogP 3.06, HBA 10, HBD 1, PSA 113.16, QED 0.46
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1C1=NOC(c2ccc(C(=O)O)nc2)C1
InChIKey: QUVPOSVIRFCJAT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells by steady-glo luciferase assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 564.43, ALogP 7.37, HBA 7, HBD 1, PSA 107.04, QED 0.24
Compound (SMILES): C/C=C/n1c(=O)c2cnc(Nc3ccc(CN4CCOCC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: XGBGLGGARORZSJ-UUILKARUSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 501.59, ALogP 3.27, HBA 10, HBD 2, PSA 110.33, QED 0.4
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@H](C)C2)c1
InChIKey: HVXGLCUTIOCPRK-OAHLLOKOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPAR-alpha ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.53, ALogP 4.96, HBA 5, HBD 1, PSA 56.67, QED 0.58
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: HFFADMHWQJFFDM-WTKKUULGSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 606.83, ALogP 5.98, HBA 6, HBD 2, PSA 66.07, QED 0.4
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIKey: GYLQBOZRIDQRRF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by 33P-ATP radiolabeled assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 527.67, ALogP 4.24, HBA 8, HBD 3, PSA 102.49, QED 0.42
Compound (SMILES): CCN(Cc1ccccc1)C(c1cc2c(C)cc(C)cc2[nH]c1=O)c1nncn1CC1CCCO1
InChIKey: PJNFTAQSCIBBHO-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in C57BL/6J mouse erythrocyte incubated for 6 min by erythrocyte osmotic lysis based high-throughput screening assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.61, ALogP 4.53, HBA 6, HBD 1, PSA 76.04, QED 0.41
Compound (SMILES): CC1(C)c2ccccc2N(Cc2ccc(C(=O)NO)cc2)C1c1ccncc1
InChIKey: WOTUHAJNRNHMHC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 373.46, ALogP 4.24, HBA 4, HBD 2, PSA 65.46, QED 0.53
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(c1ccc(OCCn3cc(CCCOc4cc(C(=O)O)nc5c(C)c6nc(C(=O)O)cc(O)c6cc45)nn3)cc1)c1nc(C)cn1[B-]2(F)F
InChIKey: KHEPRHNLTBJKJD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR-35 in human HT-29 cells assessed as desensitization of zaprinast induced DMR response incubated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 776.57
Compound (SMILES): CCCCN1CCN(Oc2cc3nccc(Oc4ccc(NS(=O)(=O)c5cc(F)ccc5F)cc4F)c3cc2OC)CC1
InChIKey: RGDDKAFOFBAGKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 616.66, ALogP 5.97, HBA 8, HBD 1, PSA 93.23, QED 0.22
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3c(ccc(O)c3Br)C[C@H]1[C@H]2C
InChIKey: DOUQADGXCVUBSK-FRIZHTMISA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes assessed as inhibition constant presence of dextrallorphan
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 364.33, ALogP 4.65, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4cc[nH]c4c3)n2)ccc1N(C)CCN(C)C
InChIKey: HQXBDRFBFAACQK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 549.48, ALogP 5.33, HBA 7, HBD 4, PSA 101.21, QED 0.2
Compound (SMILES): O=c1ccc2c(N3CCCN(CCCCOc4ccc5ccnn5c4)CC3)ccc(O)c2[nH]1
InChIKey: RGAXRFLOVCZZNS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Partial agonist activity at human D4 receptor assessed as inhibition constant
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 447.54, ALogP 3.25, HBA 7, HBD 2, PSA 86.1, QED 0.42
Compound (SMILES): CC(C)CN(c1ccccc1C(F)(F)F)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: SWTXMRBXBXXFDD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 513.58, ALogP 5.17, HBA 5, HBD 1, PSA 76.07, QED 0.58
Compound (SMILES): CS(=O)(=O)n1c(CO)c(C(=O)O)c2ccccc21
InChIKey: WTCBASIOGKSKHR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) assessed as inhibition constant by competition radioligand binding assay
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 269.28, ALogP 0.64, HBA 5, HBD 2, PSA 96.6, QED 0.85
Compound (SMILES): C#CCOc1cccc2oc(=O)ccc12
InChIKey: XWFITGVIMAVRMA-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Competitive inhibition of CYP2A6 (unknown origin)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 200.19, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.55
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: VOKSWYLNZZRQPF-MDASCCDHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured for 150 mins in presence of haloperidol
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC(C)(Oc1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: IDVAHNIRYPBXEW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.45, ALogP 4.86, HBA 3, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCNCCCCCCN3CCC(COC(=O)Nc4ccc(F)cc4-c4ccc(F)c(Cl)c4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIKey: POIIDLJXIAHDFT-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 1002.76
Compound (SMILES): Cc1c(O)c(=O)ccn1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: GLYIJXKREAPDJO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at H3R (unknown origin)
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 328.41, ALogP 2.72, HBA 5, HBD 1, PSA 54.7, QED 0.83
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3ccc4c(C(F)F)cc(=O)oc4c3)n2)cc1
InChIKey: IFBPGKPMGHFAPD-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.4, ALogP 4.13, HBA 8, HBD 2, PSA 116.16, QED 0.44
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIKey: HHCZFHVWMCIUJH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.44, ALogP 3.67, HBA 4, HBD 1, PSA 79.62, QED 0.75
Compound (SMILES): CCCCS(=O)(=O)N(c1ccc2c(c1)CCCN2C(=O)c1ccco1)S(=O)(=O)CCCC
InChIKey: NHKIBQLDANKHOI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 482.62, ALogP 3.94, HBA 6, HBD 0, PSA 104.97, QED 0.51
Compound (SMILES): O=c1[nH]c(-c2ccc(OS(=O)(=O)[O-])cc2)nc2ccccc12.[Na+]
InChIKey: SKECNAFRYHASNA-UHFFFAOYSA-M
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to active site dansylated human DEGR-FXIa assessed as change in fluorescence intensity by fluorescence based analysis
Measurement: Kd = 365000 nM (pChEMBL 3.440000057220459)
Descriptors: MW 318.31, ALogP 1.77, HBA 5, HBD 2, PSA 109.35, QED 0.71
Compound (SMILES): C[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2ccc(Cl)cc21
InChIKey: XOPQBQVVNVOWQA-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 383.84, ALogP 3.21, HBA 6, HBD 2, PSA 80.55, QED 0.62
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(Cl)cc2)n1
InChIKey: JCWYQRYUDAIGKI-SWLSCSKDSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human N-terminal 6His-tagged IDH1 R132H mutant expressed in Escherichia coli Rosetta2 (DE3) assessed as effect on intracellular 2-HG level incubated for 60 mins in presence of alpha-ketoglutarate and NADPH by LC/MS/MS analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.85, ALogP 4.28, HBA 5, HBD 1, PSA 67.35, QED 0.86
Compound (SMILES): N#Cc1cccc(-c2ccc3ncc(-c4ccccc4)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: GSAGFLSLILSDJP-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.52, ALogP 5.07, HBA 5, HBD 2, PSA 86.17, QED 0.48
Compound (SMILES): CC(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: TVTLGFBWKWJJJT-BNELBPEVSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Inhibition of APC (303 to 739 residues) (unknown origin) assessed as inhibition constant preincubated for 60 mins followed by substrate addition and measured after 60 mins using Ac-GGGGEQLAINELISDGK-FITC as substrate by fluorescence polarization assay
Measurement: Ki = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 744.8, ALogP -1.58, HBA 9, HBD 10, PSA 294.09, QED 0.07
Compound (SMILES): CCCc1cc(CN(CC)c2ccc(F)cc2)cc(=O)n1CC1CC1
InChIKey: PAGMWVCUGXLOJH-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA receptor LBD (unknown origin) in presence of glutamate by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.46, ALogP 4.38, HBA 3, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccccc2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: OHIIBAWIZSATJW-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 544.67, ALogP 4.33, HBA 6, HBD 2, PSA 66.07, QED 0.46
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(C)c(C)c5)CC4)c3)n2)cn1
InChIKey: RRHHWYNKZWHUJZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.6, ALogP 6.01, HBA 6, HBD 0, PSA 64.28, QED 0.33
Compound (SMILES): Fc1ccc(-n2ncc3c(-c4cncnc4C4CC4)ccnc32)cc1
InChIKey: KHBCFZVFFYZFRB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 331.35, ALogP 3.89, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5cn[nH]c5c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: AVMXYMIEZNSWPU-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Scintillation Proximity Assay (SPA): Assays were run using 384-well plates (781207/Greiner) in which one column was designated as the high signal (no inhibition) control, and contained DMSO with no test compound, and another column was designated as the low signal control (maximal inhibition), and contained no protein. Serial dilutions of compounds to be tested were added to the assay plate (resulting in duplicate 11-point dose response with semi-log compound dilutions from 50 μM to 0.5 nM or from 5 μM to 0.05 nM for the most potent compounds). A 1/20 isotopic dilution of labeled (Compound B) and non-labeled covalent (Compound A) probe was prepared and added to all wells on the plate. The reaction was started by addition of KRasG12C (M1-K169, biotinylated on the N-terminus) to the compounds and incubated for 2 hours with continuous agitation allowing for full modification of KRasG12C with probe or test compounds. Final concentrations in an assay volume of 40 μL were 10 nM KRasG12C, 25 nM radio-ligand and 475 nM unlabelled ligand. The assay buffer contained 20 mM Tris-HCl pH 7.5 (Invitrogen), 150 mM NaCl (Sigma Aldrich), 0.1 mM MgCl2 (Sigma Aldrich), and 0.01% Tween-20 (Sigma Aldrich). Following addition of 50 μL of a 400 μg/ml. suspension of streptavidin-coated YSi beads (Perkin Elmer), plates were incubated for a further 30 min with continuous agitation before reading the plates on a scintillation counter (Topcount NXT 384 (Packard).
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 512.02, ALogP 5.59, HBA 5, HBD 2, PSA 95.49, QED 0.31
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC2C=CCCC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: VHZIPTBEDRCEMW-OLXLYEFTSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 759.89, ALogP 7.32, HBA 10, HBD 1, PSA 139.29, QED 0.1
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(N(S(=O)(=O)c3ccc(F)cc3)S(=O)(=O)c3ccc(F)cc3)ccc21
InChIKey: IVEAXCPKMHOTQU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 558.58, ALogP 4.74, HBA 6, HBD 0, PSA 104.97, QED 0.34
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: XMKOXMMRLSTHCA-DGCMDUOTSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to GST-tagged human SOS1 (564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as ternary complex formation by measuring dissociation constant incubated for 15 mins in the presence of 6His tagged human VCB by fluorescence polarization-based displacement assay
Measurement: Kd = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1042.28
Compound (SMILES): Nc1nccc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3cc(C(NCC4CC4)c4ccccc4)ccc3F)cc12
InChIKey: OUKVDAXUKVLTKB-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-p-nitroaniline as substrate assessed as inhibition constant
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 574.58, ALogP 6.5, HBA 6, HBD 3, PSA 97.86, QED 0.18
Compound (SMILES): COC(=O)c1ccc(-c2cnc3sc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)nn23)cc1
InChIKey: YLNVYSOHEOBKJW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin) incubated for 60 mins using CREB as substrate in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 104.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 461.55, ALogP 3.3, HBA 8, HBD 0, PSA 80.04, QED 0.43