lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1cn[nH]c1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: SVTCQZQJVRGTTA-HKUYNNGSSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 452.49, ALogP 2.98, HBA 6, HBD 3, PSA 97.5, QED 0.51
Compound (SMILES): NS(=O)(=O)Oc1ccc2cc(-c3ccc(NC(=O)c4ccc(F)c(F)c4)cc3)c(=O)oc2c1
InChIKey: VCQQWTZRBSUMJR-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 472.43, ALogP 3.57, HBA 6, HBD 2, PSA 128.7, QED 0.43
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4c3CCS4)CC1)CCCC2O
InChIKey: NFONCWBZHQCTIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 426.59, ALogP 2.39, HBA 7, HBD 1, PSA 61.6, QED 0.81
Compound (SMILES): Cc1ccc(Sc2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)cc2)c(C)c1.[Na+]
InChIKey: VKKGSBFVNWDGQZ-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 530.63, ALogP 5.8, HBA 7, HBD 3, PSA 126.56, QED 0.19
Compound (SMILES): N[C@@H](CCP(=O)(O)C(NCCc1ccccc1)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: MRMZJDLBFJOMCZ-ZENAZSQFSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 421.39, ALogP 2.5, HBA 6, HBD 4, PSA 155.79, QED 0.24
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2NCc2ccccc2)cc1
InChIKey: ASMFJXRILPOWOE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 327.43, ALogP 5.23, HBA 3, HBD 1, PSA 29.33, QED 0.56
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)cc1
InChIKey: JNFBIQLNLGEUPP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescene counting
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 198.22, ALogP 2.27, HBA 3, HBD 1, PSA 48.95, QED 0.76
Compound (SMILES): Nc1ccc(Cl)cc1-c1cnc2ccc(Cl)nn12
InChIKey: XDTSBZLQROEIPM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 279.13, ALogP 3.29, HBA 4, HBD 1, PSA 56.21, QED 0.7
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccc(C(F)(F)F)cc3)cc2NC1=O
InChIKey: RYZBUWPYJXKFMR-HSZRJFAPSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 628.6, ALogP 4.72, HBA 8, HBD 3, PSA 135.3, QED 0.26
Compound (SMILES): CCC(=O)NCC1=C(c2ccccc2)c2ccccc2CC1
InChIKey: KEHQBZVTGYIUSF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 291.39, ALogP 3.96, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc(F)cc2Cl)N=C(c2nccs2)N1
InChIKey: PJGMKMWELQALRV-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 > 16400 nM (pChEMBL 4.784999847412109)
Descriptors: MW 351.79, ALogP 3.39, HBA 5, HBD 2, PSA 74.58, QED 0.89
Compound (SMILES): COc1ccc(-c2ccc3nnc(C)n3n2)cc1OC
InChIKey: SBNMXRKZAVLTHG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-tagged Brd4-BD1 expressed in Escherichia coli BL21(DE3) by LOGSY NMR titration method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 270.29, ALogP 2.12, HBA 6, HBD 0, PSA 61.54, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: OQRDDTNIACNBCQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 445.52, ALogP 5.87, HBA 5, HBD 3, PSA 82.7, QED 0.24
Compound (SMILES): CC(C)C[C@@H](c1nc2ccc(C(=O)O)cc2n1C)N1C(=O)CN(c2cccc(Oc3ccccc3)c2)C1=O
InChIKey: WGHIOWVBKCLOEV-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment in GST-tagged FXR LBD (unknown origin) by Lanthascreen TR-FRET assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 512.57, ALogP 5.62, HBA 6, HBD 1, PSA 104.97, QED 0.31
Compound (SMILES): COC(=O)c1ccc2[nH]c(=O)oc2c1
InChIKey: FUJBKRLYHYJMNF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of histone H4 tetraacetylated peptide binding to human CBP by Alphascreen assay
Measurement: IC50 = 455000 nM (pChEMBL 3.3399999141693115)
Descriptors: MW 193.16, ALogP 0.91, HBA 4, HBD 1, PSA 72.3, QED 0.68
Compound (SMILES): NCc1cc(O[C@H]2CCCN(C(=O)Nc3ccccc3)C2)nc(C(F)(F)F)c1
InChIKey: NPNATZWDBSJWKE-HNNXBMFYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 394.4, ALogP 3.63, HBA 4, HBD 2, PSA 80.48, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: UUGHDEJQFYYXFN-SSNHPIBPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 848.75, ALogP 1.42, HBA 7, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(NCC1CCCCC1)c1nnnn1-c1ccc(C(C)C)cc1
InChIKey: RBBJXDWOGDHMSP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 535.09, ALogP 6.36, HBA 7, HBD 2, PSA 97.72, QED 0.24
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(S(=O)(=O)c2ccc(F)cc2)CC4)cn1
InChIKey: XKYPJVBIALPYNR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 510.56, ALogP 1.49, HBA 10, HBD 1, PSA 131.84, QED 0.43
Compound (SMILES): CC(C)[C@H](C)COc1cncc(-c2ccc3c(-c4ccc(N)nc4F)c[nH]c3c2)n1
InChIKey: GWGUQJLNQYXSQX-CQSZACIVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant PIM1 in presence of ATP by ELISA based spectrophotometric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.48, ALogP 5.08, HBA 5, HBD 2, PSA 89.71, QED 0.44
Compound (SMILES): Clc1ccc2nc(NCCc3c[nH]c4ccccc34)nc(Nc3ccc4[nH]ncc4c3)c2c1
InChIKey: JKTWBISXZBKDJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of recombinant human N-terminal GST-fused PAK4 (1 to 591 residues) expressed in baculovirus expression system using S2 as substrate measured after 40 mins by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 453.94, ALogP 6.04, HBA 5, HBD 4, PSA 94.31, QED 0.25
Compound (SMILES): O=C(O)CCCC(=O)N1CCC(NC(=O)c2cc(Br)c(Br)[nH]2)CC1
InChIKey: BUOJJGGGFJEENN-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase B using relaxed pNO1 DNA as substrate incubated for 30 mins and measured by sybrGOLD staining based fluorescence assay
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 465.14, ALogP 2.52, HBA 3, HBD 3, PSA 102.5, QED 0.6
Compound (SMILES): CCN(CC)CCCCCCCCCCOc1ccc(/C=C/C(=O)Nc2ccccc2)cc1OC
InChIKey: JDTJRFQWXXRFPX-LSDHQDQOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 14920 nM (pChEMBL 4.829999923706055)
Descriptors: MW 480.69, ALogP 7.19, HBA 4, HBD 1, PSA 50.8, QED 0.18
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC1=O
InChIKey: GFOOKIKWVLKMJE-WIZSLEGPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenates after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 105.61 nM (pChEMBL 6.980000019073486)
Descriptors: MW 855.99, ALogP -0.96, HBA 10, HBD 8, PSA 261.47, QED 0.12
Compound (SMILES): COc1ccc2ccccc2c1Cn1cnc2sc(CCNCc3cccnc3)c(C)c2c1=O
InChIKey: RXNNKFBMAQMXMM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 470.6, ALogP 4.7, HBA 7, HBD 1, PSA 69.04, QED 0.33
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N)ccc4o3)NC(=O)NC1=O)C2
InChIKey: SRBJFAWHJDKDNC-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 407.39, ALogP 1.11, HBA 7, HBD 3, PSA 139.79, QED 0.55
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC5CC5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: JHUFDJIJVKFFOF-MEQWQQMJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 0.438 nM (pChEMBL 9.359999656677246)
Descriptors: MW 387.4, ALogP -0.35, HBA 12, HBD 3, PSA 148.92, QED 0.51
Compound (SMILES): O=C(O)COc1ccc2c(c1)O/C(=C\c1ccccc1C(=O)O)C2=O
InChIKey: LPRINWBOYGBWAP-CHHVJCJISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine-oxidase using xanthine as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 340.29, ALogP 2.46, HBA 5, HBD 2, PSA 110.13, QED 0.8
Compound (SMILES): Cc1cc(-c2ccc(CCC(=O)O)cc2)cc2c1cnn2-c1ccccn1
InChIKey: XUMMQHUQAJNAJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 357.41, ALogP 4.41, HBA 4, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): CC1(C)C[C@@H]2C[C@](C)(O)C(=O)C=C1O2
InChIKey: VMQAMBIFNUSHAN-HQJQHLMTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate after 30 mins
Measurement: IC50 = 26980 nM (pChEMBL 4.570000171661377)
Descriptors: MW 196.25, ALogP 1.41, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(C#CCCCO)c2c(=O)n1-c1ccccc1
InChIKey: YTYJEZKFGAGWQN-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 494.56, ALogP 2.9, HBA 10, HBD 4, PSA 168.76, QED 0.22
Compound (SMILES): CN(C)c1cccc(NC(=O)c2cc(Br)ccc2OCc2ccccc2)c1
InChIKey: HQOZYKKYKGCRQZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.33, ALogP 5.35, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccccc1)cc(C)c(=O)n2C
InChIKey: YPOOJPDFTKZDEW-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Inhibition of human BRPF3 (588 to 701 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 358.42, ALogP 2.66, HBA 5, HBD 1, PSA 77.4, QED 0.78
Compound (SMILES): CCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(C)(Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1
InChIKey: XYVIJWZHBHCQRT-IMEXSZLISA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1791.17
Compound (SMILES): CCN(C(=O)c1nc(C)ccc1-n1nccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1
InChIKey: HNNSGEZQVPZHPI-HNNXBMFYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.47, ALogP 2.31, HBA 9, HBD 0, PSA 107.51, QED 0.44
Compound (SMILES): Cc1ccc(/C=N/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: SWEQJWXLBSADCJ-ZIOPAAQOSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human RRM1 expressed in Escherichia coli BL21-codon plus(DE3)-RIL using [14C]-ADP as substrate after 3 mins by liquid scintillation counting method
Measurement: IC50 = 86830 nM (pChEMBL 4.059999942779541)
Descriptors: MW 288.35, ALogP 4.31, HBA 3, HBD 1, PSA 44.95, QED 0.57
Compound (SMILES): O=C1NC(=S)S/C1=C\c1csc(-c2ccco2)n1
InChIKey: JXQYMWCZDZIPTH-YWEYNIOJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 294.38, ALogP 2.89, HBA 6, HBD 1, PSA 55.13, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2CCC(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: GTVGTNQWQJLDEG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.46, ALogP 3.52, HBA 9, HBD 2, PSA 113.35, QED 0.43
Compound (SMILES): O=C(NCC(c1ccc(Cl)cc1)n1ccnc1)c1ccc(/C=C/c2ccccc2)cc1
InChIKey: HGUHQGFKVOCVHW-VOTSOKGWSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of MBP-tagged human CYP24A1 expressed Escherichia coli BL21-Gold(DE3) incubated for 25 mins in presence of Adx, AdR 1,25(OH)2D3 and NADPH by HPLC method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 427.94, ALogP 5.73, HBA 3, HBD 1, PSA 46.92, QED 0.38
Compound (SMILES): CC1Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(=O)O)CO1
InChIKey: UJFUDRXBOPWUEV-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.46, ALogP 3.03, HBA 5, HBD 3, PSA 87.66, QED 0.71
Compound (SMILES): Cc1ccc(/C=N/Nc2nc(=O)[nH]c3[nH]ncc23)cc1
InChIKey: GJWLPKBHEQCQOI-MKMNVTDBSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 268.28, ALogP 1.4, HBA 5, HBD 3, PSA 98.82, QED 0.49
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NC4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: YRIQCBPDBSHQRH-AEISUSGSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 445.77
Compound (SMILES): O=C1c2ccc(F)cc2NC(c2ccccc2F)N1CCOc1ccc(-c2nc3ccccc3n2Cc2ccncc2)cc1
InChIKey: UPNDVCGLYZVLII-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 587.63, ALogP 7.07, HBA 6, HBD 1, PSA 72.28, QED 0.21
Compound (SMILES): Cc1ccc(N2C[C@H]3[C@@H](CS[C@]4(C(=O)Nc5cccc(Br)c54)[C@@H]3c3ccc(Br)cc3)CC2=O)cc1
InChIKey: QQPACNUTQNNYIZ-ORTCJODVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of PMDM6-F peptide binding to MDM2 binding domain (1 to 118 residues) (unknown origin) by fluorescence polarization binding assay
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 612.39, ALogP 6.87, HBA 3, HBD 1, PSA 49.41, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(O)c1)O2
InChIKey: IOJLBZJSULGZLY-CHHVJCJISA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.65
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: NHTNTGHXVCAXJM-ONNFQVAWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 362.41, ALogP 2, HBA 5, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): CCNC(=O)c1ccc(-c2cc3nnn(C4CCN(c5ncc(CC)cn5)CC4)c3cn2)c(C)c1
InChIKey: CSNXCDMGRSIGPF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as stimulation of cAMP level measured after 30 mins by HTRF assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 470.58, ALogP 3.75, HBA 8, HBD 1, PSA 101.72, QED 0.46
Compound (SMILES): CCC(NC(=O)c1cnn2cccnc12)c1ccc(OC(F)(F)F)cc1
InChIKey: HEJVBPWTLHJFHW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 364.33, ALogP 3.51, HBA 5, HBD 1, PSA 68.52, QED 0.75
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: FQOMMDNBEIZMGZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 496.62, ALogP 4.21, HBA 9, HBD 2, PSA 99.17, QED 0.52
Compound (SMILES): CC(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)CC1
InChIKey: BQFSATDKBALZPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 548.62, ALogP 5.68, HBA 5, HBD 2, PSA 91.22, QED 0.3
Compound (SMILES): CCc1cc(-c2ccc(-n3c(-c4ccccc4)cc(/C=C4\SC(=O)NC4=O)c3-c3ccccc3)cc2)ccc1/C=C1\SC(=O)NC1=O
InChIKey: PSQKVDZXXZITAU-PVZQIEDDSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged KGA (L123 to L669 residues) expressed in Escherichia coli BL21(DE3)pLysS using glutamine substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 653.79, ALogP 8.69, HBA 7, HBD 2, PSA 97.27, QED 0.17
Compound (SMILES): Cc1cnc(-c2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)NS(C)(=O)=O)cc2)nc1
InChIKey: FMNGEODAZSZFFE-CQSZACIVSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate after 60 mins by OPA reagent based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.48, ALogP 0.38, HBA 7, HBD 4, PSA 150.38, QED 0.37
Compound (SMILES): CCN(C)C(=O)Oc1cc(OC(=O)N(C)CC)cc(C(O)CNC(C)(C)C)c1.Cl
InChIKey: MADIGIHNQLEZQB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.5, ALogP 3.01, HBA 6, HBD 2, PSA 91.34, QED 0.74
Compound (SMILES): C[C@H](NC(=O)C(CC(=O)C(S)Cc1ccccc1)Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: TVEWUPDKLLNLJH-VRXIZKAYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 475.61, ALogP 4.6, HBA 4, HBD 3, PSA 83.47, QED 0.35
Compound (SMILES): Cn1cc(C2=CCCNC2COc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)cn1
InChIKey: PFAGLGCJCZGZLA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.98, ALogP 3.29, HBA 8, HBD 2, PSA 98.14, QED 0.53
Compound (SMILES): Clc1cccc(N2N=C(c3ccc4c(c3)OCO4)CC2c2cccc(Cl)c2Cl)c1
InChIKey: UFVDZBZPGMYPPI-UHFFFAOYSA-N
Target: Basic phospholipase A2 VRV-PL-VIIIa (SINGLE PROTEIN), Daboia russelii
UniProt: P59071
Assay: Inhibition of Vipera russelii venom sPLA2 using DMPC as substrate preincubated for 2 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 49840 nM (pChEMBL 4.300000190734863)
Descriptors: MW 445.73, ALogP 6.73, HBA 4, HBD 0, PSA 34.06, QED 0.45
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)cc1
InChIKey: JMQPNBTXRWLTHA-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.51, ALogP 5.26, HBA 3, HBD 1, PSA 50.69, QED 0.65
Compound (SMILES): C=CCCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O
InChIKey: CIERKARYIJJWFJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 376.42, ALogP 2.44, HBA 7, HBD 0, PSA 70.53, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2cc(N3CCN(CCO)CC3)c3ccccc3[n+]2C)c(O)c1.[I-]
InChIKey: SKRCCSJEDRFOAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.63, ALogP 3.5, HBA 5, HBD 2, PSA 54.06, QED 0.5
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CC3SC(=O)NC3=O)s2)c1
InChIKey: XPFFJMVSMHWYIK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 423.56, ALogP 5.51, HBA 5, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1)N1CCC(Cc2ccccc2)CC1
InChIKey: NPQCOSKLLASWTI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 4-NPA as substrate after 30 mins by colorimetric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 455.99, ALogP 6.29, HBA 3, HBD 0, PSA 38.13, QED 0.35
Compound (SMILES): CCCC(CCC)c1ccc(Cl)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIKey: QHOTYJQESNXPEZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 434.41, ALogP 7.62, HBA 4, HBD 1, PSA 39.08, QED 0.4
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4[N+](=O)[O-])n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: KPSJFBOIUGFALY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 542.01, ALogP 7.48, HBA 6, HBD 0, PSA 70.19, QED 0.14
Compound (SMILES): C[C@@H](O)[C@H](NC1CCCc2cc(C#Cc3ccccc3)ccc21)C(=O)NO
InChIKey: PKNUMYKOJBKHSL-BUJZBAMKSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 364.45, ALogP 2.31, HBA 4, HBD 4, PSA 81.59, QED 0.38
Compound (SMILES): O=C(CC[C@H](NC(=O)CCCCC(=O)Nc1ccccc1)C(=O)NO)NO
InChIKey: YJGBVZSASMDFDQ-ZDUSSCGKSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.4, ALogP 0.46, HBA 6, HBD 6, PSA 156.86, QED 0.19
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N([C@H]2CCN(C(=O)CC(C)C)C2)C(=O)N(c2ccccc2Cl)C3)ccc1N1CCN(C)CC1
InChIKey: FIVZUBNSIXULHJ-SANMLTNESA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 617.2, ALogP 5.53, HBA 7, HBD 1, PSA 88.15, QED 0.37
Compound (SMILES): CCCOc1ccc2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)c(=O)oc2c1
InChIKey: YQIUEFYLVYXQBT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using deacetylase fluorogenic substrate pretreated for 5 mins followed by substrate addition after 30 mins by fluorescence assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 471.51, ALogP 4.35, HBA 6, HBD 3, PSA 123.66, QED 0.26
Compound (SMILES): CN(C/C=C/c1ccc(C(C)(C)C)cc1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: RXWUGFOHYGLVSK-GZOLSCHFSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.52, ALogP 5.45, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): Cc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1C
InChIKey: IICDTAUEPIGBPJ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 307.38, ALogP 3.53, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: SEBYLFIVYASTRE-QHCPKHFHSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 618.71, ALogP 4.09, HBA 9, HBD 1, PSA 106.61, QED 0.4
Compound (SMILES): O=C1NC(=S)S/C1=C\c1csc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: SNODLRZRENSASP-YHYXMXQVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 372.42, ALogP 4.32, HBA 5, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LENUIFVDHIIPMB-JOYLLRCGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human ER-alpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Kd = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1854.15
Compound (SMILES): CC(C)(C)OC(=O)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: OJKOOMVDGNMMPT-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.54, ALogP 4.23, HBA 5, HBD 1, PSA 96.27, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCC[C@@H]1OC[C@@H](NC(C)=O)[C@@H]1O
InChIKey: BAWZXWUNIYXMNF-AABGKKOBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.54, ALogP 4.34, HBA 3, HBD 2, PSA 58.56, QED 0.46
Compound (SMILES): COCCN1C(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3C)[nH]c2C[C@@H]1C
InChIKey: PNXHDOWDWLRBSB-ZDUSSCGKSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 2.29, HBA 7, HBD 2, PSA 100.96, QED 0.66
Compound (SMILES): N#Cc1c(-c2cccc3ccccc23)cc(-c2cccs2)[nH]c1=O
InChIKey: CQWQBDXPJVCCAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 measured after 5 mins by ELISA relative to control
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 328.4, ALogP 4.8, HBA 3, HBD 1, PSA 56.65, QED 0.57
Compound (SMILES): Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2ccc(Cl)cc12
InChIKey: JVVLLTCDDIGBNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.93, ALogP 3.66, HBA 9, HBD 2, PSA 107.01, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(CN2CCS(=O)(=O)CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: WPSXEPDQSJBXCY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 557.47, ALogP 2.68, HBA 9, HBD 1, PSA 100.96, QED 0.55
Compound (SMILES): C#Cc1cccc(NCC(O)c2cc(OC(=O)N(C)C)cc(OC(=O)N(C)C)c2)c1
InChIKey: NXHXIJRYYZJXJK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.46, ALogP 2.93, HBA 6, HBD 2, PSA 91.34, QED 0.71
Compound (SMILES): COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl
InChIKey: OLFIUQHGRNUZGL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 395.44, ALogP 2.14, HBA 7, HBD 1, PSA 72.28, QED 0.73
Compound (SMILES): NC(=O)c1cc(-c2ccncc2Cl)c[nH]1
InChIKey: GIVLDIIPJXUCNE-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 221.65, ALogP 1.83, HBA 2, HBD 2, PSA 71.77, QED 0.81
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4ccccc4)c(F)cc3F)cc1CC2
InChIKey: OKCBEVQXWYMXJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 610.66, ALogP 5.35, HBA 6, HBD 3, PSA 99.77, QED 0.25
Compound (SMILES): Cn1ncc2cccc(N3CCCN(Cc4csc(-c5ccccc5)n4)CC3)c21
InChIKey: KZOZGINZZQXYTM-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.56, ALogP 4.41, HBA 6, HBD 0, PSA 37.19, QED 0.51
Compound (SMILES): Cc1cc(C2CCCN(C(=O)c3ccc4c(c3)OCC4)C2)n2ncnc2n1
InChIKey: VOQJMNVKRKGOBN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 363.42, ALogP 2.39, HBA 6, HBD 0, PSA 72.62, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: YOLGTLGNGVGTJU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.62, ALogP 7.17, HBA 3, HBD 0, PSA 46.61, QED 0.29
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(CC2CCNCC2)C4)cn1
InChIKey: BDAXGZRVRIIDGJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 449.56, ALogP 0.96, HBA 10, HBD 2, PSA 109.73, QED 0.6
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)c(F)c4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: RTYKCDDZCLSXGS-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 4.59 nM (pChEMBL 8.34000015258789)
Descriptors: MW 676.55, ALogP 5.88, HBA 8, HBD 1, PSA 103.37, QED 0.28
Compound (SMILES): Cc1ccc(-c2cc3c(NC(Cc4ccccc4)P(=O)(O)O)ncnc3s2)cc1Cl
InChIKey: FHHLLOYGUMAOOP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 459.9, ALogP 5.48, HBA 5, HBD 3, PSA 95.34, QED 0.33
Compound (SMILES): CCc1cc(CNC)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
InChIKey: YRXIWPFDEWMIOD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 335.45, ALogP 3.99, HBA 4, HBD 2, PSA 60.17, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)c1c[nH]c2ncc(-c3ccccc3)cc12
InChIKey: QOMKRJLYWCAWLL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human His-tagged AXL expressed in insect cells after 60 mins by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 4.48, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): Cc1c(C(=O)O)sc2nc(CCc3ccccc3)nc(NCCc3ccc(F)cc3)c12
InChIKey: JHZOSKOVHKYCLB-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 435.52, ALogP 5.28, HBA 5, HBD 2, PSA 75.11, QED 0.39
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccc(Br)cc3)c3ccc(OCC(F)(F)F)cc23)CC1
InChIKey: DFEVLZQWMZMXLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 546.41, ALogP 4.33, HBA 6, HBD 0, PSA 54.78, QED 0.46
Compound (SMILES): N#CCc1cccc(B(O)O)c1
InChIKey: JFMYJQMAPRBDFF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as substrate preincubated for 20 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 160.97
Compound (SMILES): O=c1cc(-c2ccc(OS(=O)(=O)[O-])cc2)oc2cc(OS(=O)(=O)[O-])cc(OCCOc3cc(OS(=O)(=O)[O-])cc4oc(-c5ccc(OS(=O)(=O)[O-])cc5)cc(=O)c34)c12.[Na+].[Na+].[Na+].[Na+]
InChIKey: QYBUTXPLKLYEHW-UHFFFAOYSA-J
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 886.77, ALogP 3.42, HBA 18, HBD 4, PSA 333.28, QED 0.08
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCN(C)CC3)c2cn1
InChIKey: QCXZBOAXZXYRAD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 462.55, ALogP 3.63, HBA 6, HBD 2, PSA 99.69, QED 0.6
Compound (SMILES): O=C(O)COc1cccc(Cn2cc(C3c4ccccc4C=Cc4ccccc43)c(=S)[nH]c2=O)c1
InChIKey: PVHWAJRRDFIHLP-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 482.56, ALogP 5.08, HBA 5, HBD 2, PSA 84.32, QED 0.33
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(-c3ccc(C(=O)N4CCC[C@H]4C(=O)O)nc3)cc2)c1
InChIKey: AHFLJDMBGMOHGL-QFIPXVFZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant full length human DGAT1 expressed in Sf9 insect cells using 1,2-didecanoyl-sn-glycerol as substrate after 60 mins in presence of palmitoyl-1-14C coenzyme A by scintillation counting
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 460.49, ALogP 4.09, HBA 5, HBD 3, PSA 120.86, QED 0.51
Compound (SMILES): Clc1ccc2nc(Nc3cc(Cl)c4[nH]ncc4c3)nc(NCCc3c[nH]c4ccccc34)c2c1
InChIKey: QSPQIULEGOWJSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of recombinant human N-terminal GST-fused PAK4 (1 to 591 residues) expressed in baculovirus expression system using S2 as substrate measured after 40 mins by HTRF assay
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 488.38, ALogP 6.69, HBA 5, HBD 4, PSA 94.31, QED 0.21
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)c3c(-c4ccccc4)noc3C)cc2)cs1
InChIKey: LAQMKJCGCPLDJP-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.45, ALogP 5.33, HBA 5, HBD 1, PSA 68.02, QED 0.52
Compound (SMILES): COc1cccc(COc2ccnc(Nc3ccc(C#N)cc3)n2)c1
InChIKey: KSMRIHXOTNYPEO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 332.36, ALogP 3.68, HBA 6, HBD 1, PSA 80.06, QED 0.74