lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccncc1-c1ccc(CN)s1.Cl.Cl
InChIKey: NJQCWEINBOSPQA-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 218.32, ALogP 2.83, HBA 3, HBD 1, PSA 38.91, QED 0.86
Compound (SMILES): Cc1ccn(CCN2CCC(Cc3ccccc3F)CC2)n1
InChIKey: RNRLYKOJLSLHGX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki = 2233 nM (pChEMBL 5.650000095367432)
Descriptors: MW 301.41, ALogP 3.29, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: NZRSANOBFLAIGO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 342.44, ALogP 4.84, HBA 2, HBD 0, PSA 25.24, QED 0.51
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
InChIKey: BPQAFMPCMVIARX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 expressed in HEK cells co-expressing Galpha15 assessed as reduction in L-AP4-induced intracellular calcium flux pretreated for 142 secs followed by glutamate addition and subsequent stimulation of L-AP4 for 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 436.39, ALogP 4.22, HBA 7, HBD 1, PSA 87.5, QED 0.57
Compound (SMILES): N[C@H]1CC[C@@H](N(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: HMEWDDRNEULPCX-LWSSLDFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect microsomes using AMMC as substrate preincubated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 390.58, ALogP 3.75, HBA 4, HBD 2, PSA 54.18, QED 0.83
Compound (SMILES): O=C(NCCCCCCNCc1ccccc1)c1cc(Cl)nc(Cl)c1
InChIKey: KZSCJDQFJGAFHT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 380.32, ALogP 4.47, HBA 3, HBD 2, PSA 54.02, QED 0.47
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1c1ccn(C)n1
InChIKey: WJBPINNYICOLHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1774 nM (pChEMBL 5.75)
Descriptors: MW 442.51, ALogP 1.49, HBA 9, HBD 2, PSA 139.34, QED 0.61
Compound (SMILES): O/N=C/c1cnn(-c2ccccc2)n1
InChIKey: YEVBSIJRKZOGJB-YRNVUSSQSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced ethidium iodide uptake preincubated for 10 mins followed by ATP addition measured after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 188.19, ALogP 1.08, HBA 5, HBD 1, PSA 63.3, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccc3ccccc3c2CN(CC(N)=O)C1=O
InChIKey: YIFWHJCELZDCAJ-IARZGTGTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-DAMGO from mouse FLAG-tagged Mu-type opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting analysis
Measurement: IC50 = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 630.75, ALogP 0.34, HBA 7, HBD 8, PSA 229.75, QED 0.08
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(-c5cnco5)ccc43)c3ccccc3)cc2)CC1
InChIKey: BSINTHDVFLDKAE-KTMFPKCZSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 548.65, ALogP 4.48, HBA 7, HBD 2, PSA 93.95, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: QYYMYUYMDHNSRF-XJIZABAQSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 1187.42
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NC1CC1
InChIKey: LENRMCXMTAUWPF-QHCPKHFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 506.63, ALogP 3.84, HBA 6, HBD 3, PSA 117.09, QED 0.3
Compound (SMILES): CC1(C)CC(=O)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2C1
InChIKey: ONSFYFQHGOOTMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 319.4 nM (pChEMBL 6.5)
Descriptors: MW 346.41, ALogP 2.02, HBA 6, HBD 2, PSA 115.04, QED 0.88
Compound (SMILES): Clc1cccc(Nc2cncc(N3CC4CC(C3)N4)c2)c1
InChIKey: FKTDACYAMWLNNN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 300.79, ALogP 3.03, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(CC)CC)cc2)[C@H]1NC(C)=O
InChIKey: UZBXSWYPESBGCC-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 33.72 nM (pChEMBL 7.46999979019165)
Descriptors: MW 445.6, ALogP 3.48, HBA 5, HBD 3, PSA 90.9, QED 0.46
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4cc(OCCCN5CCOCC5)c(OCCCN5CCOCC5)cc34)cc2Cl)c1
InChIKey: WKIZAFVIMHRRPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) using ULight-poly GT as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by spectrophotometric method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 666.19, ALogP 5.95, HBA 10, HBD 1, PSA 90.44, QED 0.15
Compound (SMILES): Cc1cc(N2CCN(c3nc(Nc4ccc(F)cc4)nc(Nc4cccc(C(F)(F)F)c4)n3)CC2)n2ncnc2n1
InChIKey: SZGCDBYDVRQVBR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) self aggregation after 24 hrs by ThT-based fluorometric method
Measurement: IC50 = 18310 nM (pChEMBL 4.739999771118164)
Descriptors: MW 565.54, ALogP 4.59, HBA 11, HBD 2, PSA 112.29, QED 0.28
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN(c3cccc(C(F)(F)F)c3)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: ORWBANIGPSNUGH-IRPSRAIASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 535.66, ALogP 5.45, HBA 5, HBD 1, PSA 34.64, QED 0.47
Compound (SMILES): Cc1nnn2c1-c1ccc(Cn3cccn3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: BALJMSOPRQWRAP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of human His-tagged Brd3 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 390.88, ALogP 4.3, HBA 6, HBD 0, PSA 51.77, QED 0.52
Compound (SMILES): CC(C)=CCC[C@H](C)[C@@H]1C=C[C@]2(C(=O)O)[C@@H](CC(C)=C[C@H]2/C=C(\C)C2CCC(C(=O)O)CC2)C1
InChIKey: OTBMTWUPWVANPM-LSYQCDMCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 468.68, ALogP 7.44, HBA 2, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3cccc(N(C)C)c3)C[C@@]21C
InChIKey: MREOZLCREPXSCQ-GCNJZUOMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at AR (unknown origin) expressed in human LNCaP cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): OC(Cn1ccnc1)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: ANRRAPSZJCDJQI-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09601
Assay: Inhibition of human recombinant HO-1 by spectrometry based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 343.22, ALogP 4.05, HBA 3, HBD 1, PSA 38.05, QED 0.78
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(N)n2)c1
InChIKey: CUSYDQAXIWAAEA-ZDUSSCGKSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of Escherichia coli LeuRS expressed in Escherichia coli M15 cells assessed as reduction in ATP consumption
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 363.44, ALogP 0.9, HBA 7, HBD 3, PSA 141.06, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: DBQMDBXMFKWIGE-NRFANRHFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 542.64, ALogP 1.19, HBA 6, HBD 2, PSA 160.94, QED 0.48
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1
InChIKey: OPYGWFILWDWQSX-UDJYMHCNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in human LNCAP cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 473.7, ALogP 6.37, HBA 3, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CNc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C
InChIKey: RTJBFYZLSRSBJA-NRFANRHFSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 481.53, ALogP 2.77, HBA 6, HBD 4, PSA 129.12, QED 0.39
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc2c(c1)B(O)OC2
InChIKey: ZGPDKMFDIXAZOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 282.11
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc3ccccc3c2)cc1
InChIKey: IOLIVVJGWOLULD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 337.4 nM (pChEMBL 6.46999979019165)
Descriptors: MW 376.34
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CCN(Cc2ccccc2)C3)c1
InChIKey: BDECJFBHDUVJRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 329.44, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(C)cc(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: KSTUMNYZDYZELB-FQEVSTJZSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 expressed in Escherichia coli using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.54, ALogP 3.27, HBA 6, HBD 3, PSA 117.09, QED 0.34
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1ccc(C(F)(F)F)cc1)NNc1nc(Cl)nc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: DQSICBMAHPPHHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 326.2 nM (pChEMBL 6.489999771118164)
Descriptors: MW 688.14, ALogP 3.85, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: OSSHJBCORFVSES-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of refolded rhodanese (unknown origin) preincubated with Escherichia coli GroEL/GroES for 60 mins by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 614.05, ALogP 6.83, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): CNc1ccc2oc(=O)c3c(C)nn(-c4ccccc4)c3c2c1
InChIKey: MMWWPLMMAAYZND-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 737.2 nM (pChEMBL 6.130000114440918)
Descriptors: MW 305.34, ALogP 3.48, HBA 5, HBD 1, PSA 60.06, QED 0.58
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: KRIUYRKSVUBELV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) expressed in mammalian expression system in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 325.22, ALogP 2.17, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)CO)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: KHRLDQKYINODSW-ZDUSSCGKSA-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:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 467.96, ALogP 2.23, HBA 8, HBD 4, PSA 147.3, QED 0.39
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c2c1C(O)CC2)C(F)F
InChIKey: FJZLLSMTDQFRCS-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 100 uL in the following configuration: 2 uL compound in 100% DMSO, 88 uL buffer with protein and probe and 10 uL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 nM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of compound, a buffer solution, consisting of 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 183 and 100 nM HIF-2Î± HIS TAG-PASB Domain, was made and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To the compounds, 88 uL of the buffer solution was then added, the plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 uL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2 hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 392.78, ALogP 4.25, HBA 4, HBD 1, PSA 63.6, QED 0.84
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIKey: QEKAKJCLAFAJTF-KWRCNFKHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human HeLa cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.72
Compound (SMILES): Cc1ccccc1-c1nc2c(NC3CCCC3)ncnc2n1C
InChIKey: BUXIPHBGFLYLHZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 307.4, ALogP 3.69, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CCCn1c(-c2ccccc2)nc2c(NC3CCCC3)ncnc21
InChIKey: PKIDCKBEUXHACA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 321.43, ALogP 4.26, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): Oc1ccc2c(c1F)CCCC(c1ccc(OC(F)F)cc1F)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: GQXDOOQZYUMRGG-QFIPXVFZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by in cell western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 559.58, ALogP 7.38, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): CNCC(O)COc1ccc(S(N)(=O)=O)cc1.Cl
InChIKey: ZPHJCUAYKOFWCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 260.31, ALogP -0.71, HBA 5, HBD 3, PSA 101.65, QED 0.63
Compound (SMILES): Cl.Cl.Cl.NCC#Cc1cnccc1-c1ccncc1
InChIKey: WBQMDXVBCUXUQC-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 209.25, ALogP 1.45, HBA 3, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): C#CCN1CCN(Cc2cn(-c3cc(NC(=S)NCC)ncn3)cn2)CC1
InChIKey: XYDCYQBHTMJALO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.51, ALogP 0.72, HBA 7, HBD 2, PSA 74.14, QED 0.56
Compound (SMILES): Cc1c2c(=O)oc3ccc(Br)cc3c2nn1-c1ccccc1
InChIKey: GQPFYLKQKXBNKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.19, ALogP 4.2, HBA 4, HBD 0, PSA 48.03, QED 0.48
Compound (SMILES): NC(=O)NC/C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: ZEUBXUYIRFFOOY-QOZQEUDZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 405.55, ALogP 2.7, HBA 4, HBD 3, PSA 83.28, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Cn2ccc(=O)[nH]c2=O)c1
InChIKey: HMAHXFQWQPTYAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 439.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 340.32, ALogP -1.47, HBA 7, HBD 4, PSA 164.35, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccsc2)cc1
InChIKey: WLUFSTGYINZTIL-ZBJSNUHESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 449.58, ALogP 2.99, HBA 7, HBD 2, PSA 118.69, QED 0.42
Compound (SMILES): O=C(N[C@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H]1CCNC1)c1cc2cc(F)ccc2[nH]1
InChIKey: JSQCPIVPEMGCJM-JBYOLUDKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.46, ALogP 2.43, HBA 3, HBD 4, PSA 86.02, QED 0.54
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIKey: QKPNUXQYVKDLSB-YTVPBXPZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human HeLa cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 2.74, HBA 6, HBD 1, PSA 89.9, QED 0.45
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12
InChIKey: INLNWRRUOASIJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 368.77, ALogP 4.8, HBA 4, HBD 1, PSA 80.65, QED 0.53
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(F)cc3)c2)N=C2SCCCN12
InChIKey: XEAXSXZMJKZJSE-PDGQHHTCSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at recombinant human GPR55 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.43, ALogP 4.08, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): C[C@@H]1CN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)C[C@H](C)N1
InChIKey: JHHVTZUPBAYGDQ-ZHJWVTAZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.62, ALogP 3.29, HBA 5, HBD 2, PSA 43.43, QED 0.8
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1cccc(C(F)(F)F)c1)NNc1nc(Cl)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: HFVVKDNXMLNOSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 702.17, ALogP 3.72, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): Cc1[nH]c2c(N3CCC(N)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: DIPLSSSKOMYGTF-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUM9
Assay: Inhibition of human Pit-1 expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 357.77, ALogP 3.34, HBA 4, HBD 2, PSA 81.73, QED 0.82
Compound (SMILES): CC(C)OCC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: UJDDGCWBOZHHHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 352.31
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2cccc3ccsc23)c1
InChIKey: FRUVCGVXUWSDQY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human HDAC6 expressed in baculovirus infected Sf9 insect cells using Z(Ac)Lys-AMC as substrate by fluorometric method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 346.8, ALogP 3.93, HBA 4, HBD 3, PSA 78.43, QED 0.5
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)c(F)c2)c(F)cn1.[Na+]
InChIKey: QLIWVYFLNVKIHM-GFTAQQBESA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 479.52, ALogP 6.32, HBA 4, HBD 1, PSA 68.65, QED 0.43
Compound (SMILES): COc1cc(Nc2nc(-c3ccc(OC)c(OC)c3)nc3ccccc23)ccc1Br
InChIKey: XIOGIHBUIABXJF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as potentiation of SN-38-induced cell growth inhibition after 72 hrs by MTT assay
Measurement: EC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 466.34, ALogP 5.83, HBA 6, HBD 1, PSA 65.5, QED 0.39
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccccc1)C(=O)C2
InChIKey: GVYLUNMYJIQLNZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.33, ALogP 2.93, HBA 4, HBD 0, PSA 51.02, QED 0.69
Compound (SMILES): O=c1oc2ccccc2c2c1c(Cc1ccccc1)nn2Cc1ccccc1
InChIKey: UBIDKICMKAZKQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 818.7 nM (pChEMBL 6.090000152587891)
Descriptors: MW 366.42, ALogP 4.78, HBA 4, HBD 0, PSA 48.03, QED 0.43
Compound (SMILES): CN1CC[C@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: IGEOIWIIRKAHCI-RRPUWOKSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 416.53, ALogP 2.64, HBA 4, HBD 2, PSA 66.37, QED 0.69
Compound (SMILES): CC(C)[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1
InChIKey: NHIVVTDJMQAKAA-JOCHJYFZSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) co-expressed in baculovirus infected sf9 cells using (FAM)-labeled acetylated peptide substrate after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 405.47, ALogP 5.04, HBA 3, HBD 3, PSA 84.22, QED 0.5
Compound (SMILES): CC(C)Oc1cc(-c2nc(CN3CCN(CCO)CC3)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: RACYTTCRBPEXAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 686.3, ALogP 5.82, HBA 12, HBD 3, PSA 132.81, QED 0.16
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1ccccc1)c1ncc[nH]1
InChIKey: ZYTOTYXABPGGHD-PDWGEAQMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.5, ALogP 3.78, HBA 4, HBD 4, PSA 107.11, QED 0.34
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2Cl)c1
InChIKey: FHENSXABGZNXRO-INIZCTEOSA-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:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 514.46, ALogP 4.54, HBA 7, HBD 3, PSA 127.07, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(NC2CCCCCCC2)cc1Cl
InChIKey: IBXZMQXWKGWYDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 6 (21 to 290 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 77500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 360.86, ALogP 3.21, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)NO
InChIKey: AIUHSHXJFPMLPM-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in insect cells using RHK-K(Ac)-AMC as substrate by fluorimetric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 411.46, ALogP 2.34, HBA 6, HBD 2, PSA 99.18, QED 0.31
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)ccc1=O
InChIKey: HDJBGURZVALLMD-KWQFAZJVSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of GST-tagged human CDK8/CycC (04 to 109 residues) using kinase tracer 236 probe incubated for 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): CCc1nn2c(C(F)(F)F)cc(C)nc2c1-c1cc(F)c(OC(F)F)cc1F
InChIKey: SDDZGCNKTOUMEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 407.29, ALogP 5.17, HBA 4, HBD 0, PSA 39.42, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCc3cccc(OC)c3)c2)cc1
InChIKey: UHWCIAZVEIMHSF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY64
Assay: Antagonist activity at human GLUT8 expressed in HEK293 cells transfected with GLUT1 shRNA assessed as inhibition of [3H]2-deoxy-D-glucose uptake preincubated for 5 mins followed by [3H]2-deoxy-D-glucose addition and measured after 6 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.55, ALogP 5.52, HBA 5, HBD 0, PSA 60.89, QED 0.31
Compound (SMILES): O=C(O)C(F)(F)F.O=C1C2=C(C3=NCCc4c[nH]c1c43)C1(C=CN2)C=C(Br)C(O)C(Br)=C1
InChIKey: VWVMXLKFSHMROH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible competitive inhibition of human AChE using acetylthiocholine iodide as substrate measured over 5 mins by Dixon plot analysis
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 463.13, ALogP 2.85, HBA 4, HBD 3, PSA 77.48, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1C=CN(Cc3ccccc3)C=C1C(C)=O)CC2
InChIKey: HMFPNGCVUHYYTQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 431.53, ALogP 4.96, HBA 5, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN[C@H](Cc3ccccc3)C2)cc1
InChIKey: PUFUKRGYJIGJDK-MRXNPFEDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 359.45, ALogP 0.99, HBA 4, HBD 2, PSA 92.5, QED 0.85
Compound (SMILES): O=c1cc(-c2cccc(Cl)c2)c2ccc(O)cc2o1
InChIKey: AYZXTEMZEGPHPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 272.69, ALogP 3.82, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1F
InChIKey: NYBZCKAQIIPSDS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 357.28, ALogP 4.32, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccoc2)s1
InChIKey: PQQMAFNMWIPSME-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 256.33, ALogP 3.53, HBA 4, HBD 1, PSA 52.05, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccc4ccccc4c3)c2C(F)(F)F)cc1
InChIKey: RZVJOWTWCDOOAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 248.1 nM (pChEMBL 6.610000133514404)
Descriptors: MW 446.41, ALogP 3.32, HBA 6, HBD 1, PSA 107.94, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: RMDQDEMQEQPCAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 347.36, ALogP -0.31, HBA 8, HBD 3, PSA 158.88, QED 0.58
Compound (SMILES): Cc1cccc(C)c1OCCCCCCOc1cccc(/C=C2\N=C3SCCCN3C2=O)c1
InChIKey: CCXPWLGMUNRHCH-CLCOLTQESA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at recombinant human GPR55 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.63, ALogP 6, HBA 5, HBD 0, PSA 51.13, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1OC
InChIKey: SMVRQKDHIRRQCD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Antagonist activity at human mGlu4 expressed in CHO cells co-expressing Gqi5 assessed as reduction in L-AP4-induced intracellular calcium flux pretreated for 142 secs followed by glutamate addition and subsequent stimulation of L-AP4 for 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.79, ALogP 3.19, HBA 6, HBD 1, PSA 78.27, QED 0.76
Compound (SMILES): Cc1cc(Oc2ccc(S(=O)(=O)N3CC(C(=O)O)Cc4ccccc43)cc2)cc(C)c1Cl
InChIKey: RGQCMYHCMAKVGY-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-xL (unknown origin) assessed as inhibition constant
Measurement: Ki = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 471.96, ALogP 5.2, HBA 4, HBD 1, PSA 83.91, QED 0.55
Compound (SMILES): Cc1nn(-c2ccccc2C(=O)O)c2c1c(=O)oc1ccccc12
InChIKey: PRYZNSAEECHGPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.3, ALogP 3.14, HBA 5, HBD 1, PSA 85.33, QED 0.57
Compound (SMILES): O=c1cc(OCCOc2ncccc2Cl)ccn1-c1ccc(F)cc1
InChIKey: QFAYLSHTEBNWAR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor expressed in TREX cells coexpressing Galpha15 assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 2.6 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 360.77, ALogP 3.48, HBA 5, HBD 0, PSA 53.35, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: AOEMCYOQKPBCGS-YFWBWJTRSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 370.5 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1161.38
Compound (SMILES): O=C(NO)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: FEWZFWICBIRTLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of ATP
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 391.43, ALogP 2.84, HBA 7, HBD 3, PSA 99.61, QED 0.45
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: HBYIBLSAKVSPSZ-NSHDSACASA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Binding affinity to Escherichia coli LeuRS by isothermal titration calorimetric calorimetry
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 270.35, ALogP 0.86, HBA 4, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@@H]1OC(C)=O
InChIKey: QKPNUXQYVKDLSB-LNVWOYOMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human HeLa cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 2.74, HBA 6, HBD 1, PSA 89.9, QED 0.45
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=S)Nc4cc(Br)ccc4OC(F)(F)F)cc3)c12
InChIKey: DSRUNANRDDLTEB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 522.35, ALogP 6.28, HBA 4, HBD 4, PSA 87.99, QED 0.24
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCSCC3)cc2)[C@H]1NC(C)=O
InChIKey: KOPUNECGAWGGRL-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 127.63 nM (pChEMBL 6.889999866485596)
Descriptors: MW 475.66, ALogP 3.19, HBA 6, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): Cc1c(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIKey: AXWYLVUFOGDOPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 488.52, ALogP 4.34, HBA 6, HBD 2, PSA 132.61, QED 0.35
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cn[nH]c6)cc5c43)cc21
InChIKey: ILXFYIOJPFUYGX-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant full length His-tagged human BMX expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 8.75 nM (pChEMBL 8.0600004196167)
Descriptors: MW 433.47, ALogP 4, HBA 5, HBD 1, PSA 83.88, QED 0.34
Compound (SMILES): CN1CCC[C@@H]1CC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1ccc2c(ccn2C)c1
InChIKey: OSIIUGZHTBWPNO-KJWPAHLWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.55, ALogP 3.17, HBA 4, HBD 2, PSA 66.37, QED 0.65
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NC[C@H](C)c3ccc(N4CC5CCC(C4)N5)c(F)c3)sc2n1
InChIKey: HGSLLSJZVGUOGE-JQRITLKVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.58, ALogP 3.2, HBA 7, HBD 3, PSA 96.17, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNC(=O)C3CCN(c4ncc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cc4-c4ccn[nH]4)C3)c2)cs1)C1CCCCC1
InChIKey: ZFKMAJWPPZNUKT-DVTWHOCZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of recombinant human His-tagged XIAP (Asn252 to Thr356 residues) expressed in Escherichia coli by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1089.66
Compound (SMILES): COc1c(C(C)=O)c(=O)oc2ccccc12
InChIKey: SZQRXXBHMPVWBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 218.21, ALogP 2, HBA 4, HBD 0, PSA 56.51, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H](OC(=O)/C=C\c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: BLBGDRJUWRFEDQ-QPAOXQKGSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human CXCR7 expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment by chemiluminescence method
Measurement: EC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 887.09, ALogP 3.38, HBA 10, HBD 2, PSA 192.04, QED 0.15
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
InChIKey: AYQXKPMEHPZRKR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA catalytic domain (441 to 796 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 8.24 nM (pChEMBL 8.079999923706055)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: AEVLMBKBJNHTAT-NLXRBACTSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1153.36