lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCN2CCN3CCC[C@@H]3C2)cc1Cl
InChIKey: IMQPHOQRHBIWQQ-LJQANCHMSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of N-terminal TEV cleavage site-fused His6 tagged human NMT1 (115 to 496 residues) expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 514.52, ALogP 3.88, HBA 6, HBD 0, PSA 61.68, QED 0.56
Compound (SMILES): c1ccc2oc(-c3ccc(CN4CCOCC4)cc3)nc2c1
InChIKey: NJWJTGLHDHYIFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 49773.71 nM (pChEMBL 4.300000190734863)
Descriptors: MW 294.35, ALogP 3.33, HBA 4, HBD 0, PSA 38.5, QED 0.74
Compound (SMILES): Clc1cccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: YZIQRELFLDIWSE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 473.02, ALogP 4.72, HBA 6, HBD 0, PSA 50.08, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2)nc1
InChIKey: MKHUGLYTGSIIHJ-AREMUKBSSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydrolysis activity using UDP-glucose substrate and ADP Alexa633 tracer incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 510.98, ALogP 4.88, HBA 5, HBD 1, PSA 92.26, QED 0.37
Compound (SMILES): COc1ncc(CC2CCOCC2)c2c1C[C@]1(c3ccc(F)cc3F)N=C(N)SC[C@@H]1C2
InChIKey: HOIGPFAVELSPMQ-FYSMJZIKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant BACE2 (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate measured at 30 mins interval for 120 mins during 450 mins incubation period by FRET assay
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 459.56, ALogP 4.01, HBA 6, HBD 1, PSA 69.73, QED 0.75
Compound (SMILES): c1ccc(C(c2ccccc2)c2nnnn2CCN2CCN(c3ccccn3)CC2)cc1
InChIKey: BPYCJADXSLKPNH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.54, ALogP 3.07, HBA 7, HBD 0, PSA 62.97, QED 0.45
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1-n1cc(CNCc2cn(-c3ccccc3OC[C@@H](O)CNC(C)C)nn2)nn1
InChIKey: VBSMKEQICRNWJO-UIOOFZCWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 593.73, ALogP 1.61, HBA 13, HBD 5, PSA 156.43, QED 0.11
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)cnc5[nH]4)cn3)cn2)CC1
InChIKey: UNWXUCUCEFLFIK-UJKQEGAGSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 497.48, ALogP 5.51, HBA 6, HBD 2, PSA 113.88, QED 0.36
Compound (SMILES): O=c1nc(NC[C@@H](O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1
InChIKey: ILSQZDCVJPCWKM-GOSISDBHSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 449.49, ALogP 2.47, HBA 8, HBD 2, PSA 94.73, QED 0.46
Compound (SMILES): O=P(O)(Cc1cc2c(O)c(c1)Cc1cc(CP(=O)(O)c3ccccc3)cc(c1O)Cc1cc(CP(=O)(O)c3ccccc3)cc(c1O)Cc1cc(CP(=O)(O)c3ccccc3)cc(c1O)C2)c1ccccc1
InChIKey: FKZLCLJKGFLTTR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human N-terminal GST-tagged TCPTP catalytic domain (2 to 315 residues) expressed in Escherichia coli using p-nitrophenol as substrate preincubated with substrate for 5 mins followed by enzyme addition
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1040.92
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCN2C(=O)c3cccc4c(Sc5ccc(Br)cc5)ccc(c34)C2=O)cc1
InChIKey: FDTLPRMIVMUNSD-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by ELISA analysis
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 587.54, ALogP 7.08, HBA 4, HBD 1, PSA 66.48, QED 0.25
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(O)cc(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: TYGGCMYBIPLBQD-RTBURBONSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 489.53, ALogP 2.98, HBA 7, HBD 5, PSA 169.41, QED 0.09
Compound (SMILES): COc1cc(NC(=O)c2cncc(N3CC4CC(C3)N4)c2)cc(OC)c1
InChIKey: XSXAVZJQGIZHKP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK243 cell membrane
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.41, ALogP 1.9, HBA 6, HBD 2, PSA 75.72, QED 0.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2
InChIKey: WBFBQDAAAKLBHB-ONJFZGEYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using Ac-QRSR-pNA as substrate preincubated for 30 mins followed by substrate addition and measured for 7 mins by spectrophotometric method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3395.94
Compound (SMILES): Cc1ccc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)cc1Nc1cccc(C(F)(F)F)n1
InChIKey: HUOXIXBCBFNFKF-VOIUYBSRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 1058 nM (pChEMBL 5.980000019073486)
Descriptors: MW 505.56, ALogP 6.37, HBA 6, HBD 3, PSA 95.34, QED 0.37
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(N(C)Cc3ccc(F)cc3)cc2)cc1
InChIKey: NOABCFYISQQXOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 465.52, ALogP 7.11, HBA 4, HBD 0, PSA 42.68, QED 0.24
Compound (SMILES): COc1cc(OC)cc(-c2cccc(Nc3cc(=O)n(O)c(=O)n3C)c2)c1
InChIKey: JVKONPCILKIMNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.38, ALogP 2.21, HBA 8, HBD 2, PSA 94.72, QED 0.67
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(O)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: VJJRSIFBYURWHV-HMOBUCLISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-IBNtxA from mouse delta opioid receptor-1 expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 400.48, ALogP 2.56, HBA 7, HBD 2, PSA 88.1, QED 0.46
Compound (SMILES): O[C@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@@H](O)CC1
InChIKey: YGACXVRLDHEXKY-IUPKNAOTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): O=C(NCc1ncc(F)cc1Cl)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: YICCVQPHFFXLCS-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 444.92, ALogP 3.47, HBA 6, HBD 3, PSA 95.59, QED 0.36
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1[N+](=O)[O-]
InChIKey: XTJYQGUVQMWMBO-VWGUVZQXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-diprenorphine from mouse DOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 95.61 nM (pChEMBL 7.019999980926514)
Descriptors: MW 492.53, ALogP 2.06, HBA 8, HBD 3, PSA 138.06, QED 0.43
Compound (SMILES): CCCCC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1C1CCCCC1
InChIKey: UWKZCWZZZAHBSF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 355.48, ALogP 4.86, HBA 3, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIKey: ZCLVXCKBENBHGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 3444 nM (pChEMBL 5.460000038146973)
Descriptors: MW 408.03
Compound (SMILES): CN1CCC(Nc2cc(Cl)nn3c(-c4ccc5[nH]ncc5c4)cnc23)CC1
InChIKey: XJJBWKSFMIHVEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) autophosphorylation at S724 after 25 mins in presence of ATP by dissociation-enhanced lanthanide fluorescence immunoassay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 381.87, ALogP 3.43, HBA 6, HBD 2, PSA 74.14, QED 0.57
Compound (SMILES): Cn1cc2c(nc(NNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: VSSDKMCJGARBHF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase by [alpha-32P]ATP based method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.37, ALogP 2.12, HBA 10, HBD 2, PSA 124.4, QED 0.53
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CCN)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: YRMVKBDHZZQQAJ-BRVDMHQTSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Inhibition of 0.4 ug/ml ephrinA5-induced human EphA4 tyrosine phosphorylation expressed in HEK293AD cells preincubated for 20 mins followed by ephrinA5 stimulation for 20 mins by immunoblot analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1486.7
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(F)c(CC(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: RMJOILWDSIVRRK-UYAOXDASSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 505.54, ALogP 3.34, HBA 6, HBD 4, PSA 149.18, QED 0.1
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(N6CCNCC6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: QFPCEQCOHXGVAG-DPODCYPTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 541.74, ALogP 4.5, HBA 6, HBD 1, PSA 46.2, QED 0.58
Compound (SMILES): CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)C(C2CCCC2)C2=C(CCCC2=O)N1
InChIKey: VYVLVKWKYPVYCT-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UFD7
Assay: Agonist activity at mouse FFA3 receptor
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 419.35, ALogP 5.62, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3Cc2ccccc2F)n(C)c1=O
InChIKey: UNBOKCUCNILRSY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB603 from recombinant human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.39, ALogP 1.37, HBA 7, HBD 0, PSA 65.06, QED 0.69
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(NCCCN(C)C)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: XCBYRMBIVBLEKI-YSZDWGKDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 557.78, ALogP 5.45, HBA 6, HBD 1, PSA 46.2, QED 0.39
Compound (SMILES): CC(=O)N1CCC(CCc2ccccc2)(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)CC1.O=C(O)C(F)(F)F
InChIKey: CCWTWFKASSNOGR-DHBRAOIWSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 677.87, ALogP 4.38, HBA 8, HBD 5, PSA 179.6, QED 0.07
Compound (SMILES): Nc1nc(-c2cccc(CO)c2)nc2sc(-c3ccco3)nc12
InChIKey: PXBABKDQVWUESV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 324.37, ALogP 3.09, HBA 7, HBD 2, PSA 98.06, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)O
InChIKey: MHJMWGHHTJSALQ-HKCFROBDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) by using (FITC)-labeled p53 peptide based fluorescence polarization competitive assay
Measurement: Kd = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1760.97
Compound (SMILES): O=C1c2cc(Oc3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1
InChIKey: YJABCMLNSSTCHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR double T790M/L858R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as reduction in cell growth incubated for 72 hrs in presence of 1 ug/ml Cetuximab by celltiter-glo luminescent cell viability assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 494.57, ALogP 5.93, HBA 5, HBD 2, PSA 56.84, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(N)=O
InChIKey: KTGJVACKWAPPPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 JH1 domain (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 401.42, ALogP 2.61, HBA 7, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): Cc1c(C(=O)N2CCC(c3cccnc3F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: URBFIYXLTDAVSW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 421.44, ALogP 2.07, HBA 7, HBD 1, PSA 101.18, QED 0.51
Compound (SMILES): C[C@H](NC(=O)c1cnc2n1[C@](C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)c(F)c(Cl)c1)C(=O)NC1(c2ccccn2)CC1
InChIKey: JZTTUZXIQIRVAB-FZEVHQGJSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Affinity Biochemical interaction (ITGAL binding assay (inhibition of LFA-1 binding to ICAM-1)) EUB0000310b ITGAL
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 646.51, ALogP 5.16, HBA 7, HBD 2, PSA 133.01, QED 0.25
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccc(F)cc1F
InChIKey: PGAFBTBFTNJDLQ-VIFPVBQESA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 447.89, ALogP 5.19, HBA 5, HBD 2, PSA 71.09, QED 0.55
Compound (SMILES): CCC(c1ccccc1)c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)s1
InChIKey: LOIOJHXFQJHVEQ-LOACHALJSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.52, ALogP 2.74, HBA 4, HBD 5, PSA 128.3, QED 0.24
Compound (SMILES): Cl.O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccc2F)CC1
InChIKey: GBCLDFHUSDVERP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHO-K1 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 467.61, ALogP 4.87, HBA 4, HBD 0, PSA 43.86, QED 0.44
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(CC(=O)O)c2)o1
InChIKey: NKGCXRHPXKPRGE-GOSISDBHSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 459.5, ALogP 2.42, HBA 6, HBD 4, PSA 149.18, QED 0.11
Compound (SMILES): CCC1(C#N)CCN(C(=O)c2nnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: OFHPOUZZASXDRP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 380.41, ALogP 1.07, HBA 8, HBD 1, PSA 124.97, QED 0.72
Compound (SMILES): COCC(=O)N1CCC(Nc2cc(-c3ncnc4c3CN(c3cnc(OC)c(C)c3)CC4)ccn2)CC1
InChIKey: RHYXQDJPSRURDD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.61, ALogP 2.86, HBA 9, HBD 1, PSA 105.6, QED 0.52
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccccc4)on3)n2)cc1
InChIKey: MVYPUOKVRYWDOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HCT116 cells assessed as reduction in histone H2AX phosphorylation by Hoechst staining-based immunofluorescence microscopic analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.49, ALogP 4.23, HBA 7, HBD 1, PSA 111.97, QED 0.51
Compound (SMILES): N#Cc1c[nH]c2ncnc(N3CCC[C@H]3c3nn4cccc4c(=O)n3-c3ccccc3)c12
InChIKey: QIHCTUXJDIPXKX-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 422.45, ALogP 2.97, HBA 8, HBD 1, PSA 107.9, QED 0.48
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)N3CC(Oc4ccccc4)C3)[C@H]2C1
InChIKey: VDYFFYRCVQDLHN-CJNGLKHVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 312.37, ALogP 1.36, HBA 4, HBD 0, PSA 59.81, QED 0.77
Compound (SMILES): CN1CCC(c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: XYXNDRMGQIINHD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human recombinant histamine H3 receptor expressed in CHO-K1 cells incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.49, ALogP 3.25, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): O=C1CN(c2cn[nH]c(=O)c2Cl)CCN1Cc1ccccc1C(F)(F)F
InChIKey: MITRKIWBJVJRAM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily C member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VD38
Assay: Inhibition of rosiglitazone-activated rat TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 386.76, ALogP 2.29, HBA 4, HBD 1, PSA 69.3, QED 0.88
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ORINMJLHKPGGJE-CJNHZXBUSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Binding affinity to GLUT1 in human A549 cells assessed as cytotoxicity by measuring reduction in cell viability measured after 24 hrs by CCK8 assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 2928.48
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccncc2)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: RWIQPJMRFMSPLU-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at 4° C.)1 g in 10 ml in dH2O10 % BSA (store at 4° C.)−2.5 g in 25 ml dH2O1 M MgCl2.6H2O (MW=203)5.1 g in 25 ml dH2O5 M Urea (MW=60.06)60 g in 200 ml dH2O5 M NaCl (MW=58.44)14.6 g in 50 ml dH2O8.5 M Cadaverine Dihydrochloride (MW=175.10): Sigma, Cat No: C85611.49 g in 1 ml dH2O10 mM Na3VO4, pH 10 (with HCl), boil to activate (MW=183.91): Sigma, Cat No: S65080.1839 g in 10 ml dH2O20 mM Amplex Red (MW=257.25): Invitrogen, Cat No: A12222.5 mg in 1 ml DMSO (aliquot into 40 μl and store at −20° C.)1000 U/ml HRP in dH2O (store at 4° C.): Sigma, Cat No: P2088H2O2 (store at 4° C.): Sigma, Cat No: H1009DMSOLOX Assay Buffer: Volume (μl) Reagent 1 × plate Final Concn 500 mM CHES, pH 9 5000 100 mM 10% Pluronic F-127 125 0.05% 10% BSA 1250 0.5% 1M MgCl2 25  1 mM 5M Urea 5000 1M 5M NaCl 500 100 mM dH2O 13100 — Total Volume 25 000 —Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.LOX enzyme:LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (˜4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls: 0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final Concn Assay Buffer 2 ml 3 ml — 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM 20 mM Amplex Red 10 μl 15 μl 100 μM 1000 U/ml HRP 10 μl 15 μl 5 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader: Excitation wavelength: 545 nm Emission wavelength: 585 nm HRP Counter Assay Protocol1. Dilute 5 μl H2O2 in 640 μl dH2O. Add 1 μl diluted H2O2 to 10 ml Assay Buffer. Vortex2. Add 40 μl H2O2+Assay Buffer into every well on the counter assay plate EXCEPT no H2O2 control wells (add 40 μl Assay Buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of positive control, Na3VO4, down column 11 (no duplication)5. Add following controls: 0.5 μl DMSO (100% activity control) 1 μl diluted H2O2 (blow out control)6. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 408.53, ALogP 2.51, HBA 7, HBD 1, PSA 107.19, QED 0.69
Compound (SMILES): Cc1cc2ccccc2c(N2CCN(CCCNc3cc(=O)oc4ccccc34)CC2)n1
InChIKey: XCFVPWQVYSVMHU-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 428.54, ALogP 4.27, HBA 6, HBD 1, PSA 61.61, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3Sc3ccc(Cl)cc32)cc1
InChIKey: MTMFVZNBGMTGHQ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged and C-terminal His-tagged human HDAC4 (627 to 1084 residues) expressed in baculovirus infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 382.87, ALogP 5.26, HBA 4, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): CCCCCc1ccc(C(=O)N(Cc2ccc(-c3cc(Cl)ccc3Cl)o2)C2CCN(CCC(C)C)CC2)cc1
InChIKey: YWKQULGMWFKKBB-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 4
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 569.62, ALogP 9.14, HBA 3, HBD 0, PSA 36.69, QED 0.2
Compound (SMILES): CC[C@H]1c2cc(-c3ccccc3)ccc2OC[C@@]1(C)N
InChIKey: KZKJHSIIZCQGEQ-FUHWJXTLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma1 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 267.37, ALogP 3.96, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): O=C(O)c1ccc2cc(CCCC3CCCC3)ccc2c1
InChIKey: UUVNRWAVRNNGGQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as potentiation of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: EC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.38, ALogP 5.05, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CC(C)c1[nH]c2nc(N)nn2c(=O)c1Cc1cccc(Cl)c1Cl
InChIKey: KLBHHUODQVCBKX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Non-competitive insurmountable antagonist activity at human CCR2 expressed in human U2OS cell membranes assessed as pEC50 for CCL2-stimulated [35S]GTPgammaS binding at 10 nM preincubated for 30 mins followed by [35S]GTPgammaS addition and measured after 90 mins (Rvb = 8.10 +/- 0.06 No_unit)
Measurement: EC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 352.23, ALogP 3.02, HBA 5, HBD 2, PSA 89.07, QED 0.76
Compound (SMILES): N=C1NC(=O)/C(=C2/CCNC(=O)c3[nH]c(Br)c(Br)c32)N1
InChIKey: ZITKTAJHKVYGTC-ZZXKWVIFSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 98460 nM (pChEMBL 4.010000228881836)
Descriptors: MW 403.03, ALogP 1.04, HBA 3, HBD 5, PSA 109.87, QED 0.42
Compound (SMILES): CC(C)CCC(C)c1ccc2cc(C(=O)O)ccc2c1
InChIKey: AXDZULJTTMUVHU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as potentiation of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: EC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 270.37, ALogP 5.08, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): Oc1ccc(CN2CCC(CNCc3ccccc3)CC2)cc1
InChIKey: DIJFWKULIZOLEH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 3.39, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CN2C(=O)CNC2=O)ccc1Cl
InChIKey: JGEFKJGJRUELJY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD1 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.81, ALogP 0.08, HBA 5, HBD 2, PSA 115.89, QED 0.71
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCC(=O)NC)c(C)c1
InChIKey: RBGXCIRQNQWJEX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalpha degradation by luciferase reporter gene assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 383.53, ALogP 5.02, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CSC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NCc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: MUWITFJBIJTDGK-VKDVJWJTSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In Vitro V2 Receptor Assay: Agonist activity of compounds on the human V2 receptor (h V2R) was determined in a transcriptional reporter gene assay by transiently transfecting an h V2 receptor expression DNA into HEK-293 (human embryonic kidney 293 cell line) cells in concert with a reporter DNA containing intracellular calcium responsive promoter elements regulating expression of firefly luciferase. See Boss, V., Talpade, D. J., Murphy, T. J. J. Biol. Chem. 1996, May 3; 271(18), 10429-10432 for further guidance on this assay. Cells were exposed to serial dilutions of compounds diluted 10-fold per dose for 5 h, followed by lysis of cells, determination of luciferase activity, and determination of compound efficacies and EC50 values through non-linear regression. Desmopressin (dDAVP) was used as an internal control in each experiment.
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1097.79
Compound (SMILES): CCN(CC)C1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1
InChIKey: CILYIMYAEJASRN-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to recombinant human N-terminal GST-tagged CBX7 (1 to 62 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 331.42, ALogP 1.93, HBA 5, HBD 0, PSA 58.69, QED 0.84
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(OCc2cn(C/C(F)=C/CN)nn2)c(Cl)c1.Cl
InChIKey: BIECCUKODUFHPG-JIBDQCPFSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of recombinant human SSAO using benzylamine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 403.87, ALogP 1.57, HBA 7, HBD 1, PSA 103.34, QED 0.72
Compound (SMILES): CCCNNC(=O)c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: GYBOIXLUOLUHBI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 29.43 nM (pChEMBL 7.53000020980835)
Descriptors: MW 364.49, ALogP 3.45, HBA 3, HBD 4, PSA 68.95, QED 0.35
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4cc(F)ccc42)CS(=O)(=O)CC3)cc1
InChIKey: UFLTXBAQOUWVFZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using fluorogenic HDAC substrate
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 388.42, ALogP 2.42, HBA 5, HBD 2, PSA 88.4, QED 0.53
Compound (SMILES): O=C1Nc2ccccc2N/C1=C\C(=O)c1cccc2ccccc12
InChIKey: ZMFVICCTJZQVDM-PDGQHHTCSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.34, ALogP 3.97, HBA 3, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): O=C(/C=C/c1cccnc1)NCc1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: DNBOBCWECABFNV-JLHYYAGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC2 expressed in baculovirus expression system using Ac-peptide as substrate incubated for 60 mins by fluorometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.41, ALogP 3.66, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12
InChIKey: ZBQJHZWQJDQOIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human His-tagged JAK2 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 317.37, ALogP 2.7, HBA 4, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(F)c(C(=O)O)c2)o1
InChIKey: VFQLAARGYVURHL-OAHLLOKOSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 463.46, ALogP 2.63, HBA 6, HBD 4, PSA 149.18, QED 0.12
Compound (SMILES): C[C@@H]1OCC2(CCN(c3ncc(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)[C@@H]1N
InChIKey: NNUUVQNSRWHSDO-SWLSCSKDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.51, ALogP 2.68, HBA 8, HBD 1, PSA 86.27, QED 0.76
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3cccc(C#Cc4cnc5cnccn45)c3Cl)cc(C(F)(F)F)c2)CC1
InChIKey: XRPCAAGDYPEUIE-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of recombinant human His-tagged TrkC cytoplasmic domain (510 to 825 residues) expressed in baculovirus using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 44.58 nM (pChEMBL 7.349999904632568)
Descriptors: MW 552.99, ALogP 4.8, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): C[C@H]1CCC[C@@](O)(CNC(=O)c2c(Cl)ccc3nc(N4CC[C@@H](F)C4)ccc23)C1
InChIKey: TYVVUDSQBIAFBI-KIMHZCHSSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye and BzATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 419.93, ALogP 4.11, HBA 4, HBD 2, PSA 65.46, QED 0.78
Compound (SMILES): Oc1ccc(CCOCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: AZMKNSQZSVBTKB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-substrate-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 404.55, ALogP 5.66, HBA 4, HBD 2, PSA 54.38, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCN(CC(F)(F)F)C(C)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QUDUQTUDEHQDST-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 423.4, ALogP 1.23, HBA 7, HBD 1, PSA 91.53, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(-n3ccnc3)cc2)cc1
InChIKey: RCOKSZOVFQRUAW-YBFXNURJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 341.4, ALogP 1.97, HBA 6, HBD 2, PSA 102.37, QED 0.55
Compound (SMILES): CC(C)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: UZGJTFXSPGRCLZ-QFKAHRFRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In Vitro V2 Receptor Assay: Agonist activity of compounds on the human V2 receptor (h V2R) was determined in a transcriptional reporter gene assay by transiently transfecting an h V2 receptor expression DNA into HEK-293 (human embryonic kidney 293 cell line) cells in concert with a reporter DNA containing intracellular calcium responsive promoter elements regulating expression of firefly luciferase. See Boss, V., Talpade, D. J., Murphy, T. J. J. Biol. Chem. 1996, May 3; 271(18), 10429-10432 for further guidance on this assay. Cells were exposed to serial dilutions of compounds diluted 10-fold per dose for 5 h, followed by lysis of cells, determination of luciferase activity, and determination of compound efficacies and EC50 values through non-linear regression. Desmopressin (dDAVP) was used as an internal control in each experiment.
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1061.73
Compound (SMILES): C[C@@]12COc3cc(O)ccc3[C@@H]1CCN2
InChIKey: GGRQWJVSKGMDRL-CMPLNLGQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma2 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 205.26, ALogP 1.62, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cc(C(F)(F)F)cc(-c2ccccc2)n1
InChIKey: TYOFVTLEOCXVGK-QGZVFWFLSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 480.49, ALogP 3.62, HBA 5, HBD 3, PSA 111.63, QED 0.14
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: HGFBPMWHZSDSBS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 632.04, ALogP 6.97, HBA 7, HBD 2, PSA 118.37, QED 0.19
Compound (SMILES): COc1ccc(CCC(=O)c2sc3nnc(C)c(C)c3c2N)cc1F
InChIKey: COXVTJZPOHPAAV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation activity at rat M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 359.43, ALogP 3.85, HBA 6, HBD 1, PSA 78.1, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1OC
InChIKey: FSLUQUKBJSHVMF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.56, ALogP 3.81, HBA 10, HBD 2, PSA 119.74, QED 0.3
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)C(CSC(C)=O)CSC(C)=O
InChIKey: BTIIVZRTAZXKHX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of probe binding to EGFR L858R mutant (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 681.21, ALogP 7.73, HBA 10, HBD 2, PSA 130.41, QED 0.14