lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)NCc2ccncc2)CC1
InChIKey: RNTITYGCQNKQBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 412.6, ALogP 3.8, HBA 5, HBD 1, PSA 48.47, QED 0.48
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CC2CC2)CC1
InChIKey: BEBQBKNPFJZANL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.49, ALogP 2.82, HBA 4, HBD 1, PSA 69.3, QED 0.69
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: LKZONVZIQFMBNL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 408.43, ALogP 1.96, HBA 4, HBD 1, PSA 86.37, QED 0.72
Compound (SMILES): CCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: IBNIZTOVOPEHQA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.46, ALogP 2.35, HBA 4, HBD 1, PSA 86.37, QED 0.7
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
InChIKey: FDLYAMZZIXQODN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.47, ALogP 2.35, HBA 4, HBD 1, PSA 86.37, QED 0.68
Compound (SMILES): Cc1csc2c(N3CCN(C(=O)NC(C)(C)C)CC3)ncnc12
InChIKey: LTFFUMIEGIJWTG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 333.46, ALogP 2.63, HBA 5, HBD 1, PSA 61.36, QED 0.87
Compound (SMILES): CN(C)CCNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2
InChIKey: ITESNYBWKVFAEV-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.91, ALogP 3.97, HBA 4, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C(O)c1cc(-c2cccs2)nc2ccc(Br)cc12
InChIKey: KYHKYEUYJZTRCP-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 > 39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.19, ALogP 4.42, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CN1CCN(c2cc(NCc3ccccc3)nc(N)n2)CC1
InChIKey: GXRZHULPUGZJMQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 298.39, ALogP 1.42, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): CN1CCN(c2cc(-c3ccccc3)nc(N)n2)CC1
InChIKey: NIJGWJIOMPHDBP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Antagonist activity at rat histamine H4 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced intracellular calcium elevation by FLIPR assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 269.35, ALogP 1.48, HBA 5, HBD 1, PSA 58.28, QED 0.89
Compound (SMILES): Cc1ccc(-c2cc(N3CCN(C)CC3)nc(N)n2)cc1
InChIKey: ZTQUJXHFPZIMBZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 283.38, ALogP 1.79, HBA 5, HBD 1, PSA 58.28, QED 0.91
Compound (SMILES): Cc1cccc(-c2cc(N3CCN(C)CC3)nc(N)n2)c1
InChIKey: LAKTWLGPYJCEIC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 283.38, ALogP 1.79, HBA 5, HBD 1, PSA 58.28, QED 0.91
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIKey: YTNSANDMIXPEOB-RMIALFOJSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 462.46, ALogP -2.82, HBA 8, HBD 7, PSA 236.66, QED 0.14
Compound (SMILES): CN[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: YGZHTJCMFNVSDW-RMIALFOJSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 462.46, ALogP -2.9, HBA 8, HBD 8, PSA 231.46, QED 0.12
Compound (SMILES): CCNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIKey: KSNZOFCCDYSKSB-LXGUWJNJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 262.22, ALogP -0.52, HBA 7, HBD 1, PSA 109.16, QED 0.54
Compound (SMILES): CCCNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIKey: HZZGTUOWJWTZKT-JQCXWYLXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 276.25, ALogP -0.13, HBA 7, HBD 1, PSA 109.16, QED 0.55
Compound (SMILES): CCCCNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIKey: ZRPGNSMQMBUVBC-SGIHWFKDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 290.27, ALogP 0.26, HBA 7, HBD 1, PSA 109.16, QED 0.42
Compound (SMILES): O=C(NC1CCCCC1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIKey: HHQBHYZANLCQHI-IRCOFANPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.31, ALogP 0.79, HBA 7, HBD 1, PSA 109.16, QED 0.6
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIKey: XCUJUZNXFHRMEC-UMSGYPCISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 324.29, ALogP 0.66, HBA 7, HBD 1, PSA 109.16, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cccnc1
InChIKey: FYZLBYYWOFEUSZ-XMTFNYHQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 384.39, ALogP 1.7, HBA 7, HBD 1, PSA 95.98, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1
InChIKey: NIWDLVRLOCHGOV-FCGDIQPGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 383.4, ALogP 2.3, HBA 6, HBD 1, PSA 83.09, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2cccc(F)c2)cc1
InChIKey: WWGZWGCAWTUHCL-QFIPXVFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 541.47, ALogP 4.99, HBA 5, HBD 2, PSA 78.87, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccc(F)cc2)cc1
InChIKey: PWOOSNJNGOSCCW-QFIPXVFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 541.47, ALogP 4.99, HBA 5, HBD 2, PSA 78.87, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2c(F)cccc2F)cc1
InChIKey: KQGYIJNPHWXNEA-IBGZPJMESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 559.46, ALogP 5.13, HBA 5, HBD 2, PSA 78.87, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccc(F)c(F)c2F)cc1
InChIKey: SVZCHDXRIPMIIX-IBGZPJMESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 577.45, ALogP 5.27, HBA 5, HBD 2, PSA 78.87, QED 0.29
Compound (SMILES): C[S+](CCCCCCCCCCC(=O)O)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: ASWAAJGFVMCORC-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 79430 nM (pChEMBL 4.099999904632568)
Descriptors: MW 420.4, ALogP 1.88, HBA 4, HBD 4, PSA 155.19, QED 0.18
Compound (SMILES): CCOCCOCCCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: QXIGQZJDVTWRPJ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 93330 nM (pChEMBL 4.03000020980835)
Descriptors: MW 397.3, ALogP 0.01, HBA 5, HBD 3, PSA 140.23, QED 0.25
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)NCc1ccncc1
InChIKey: RIZPYDSXCAUQAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 442.61, ALogP 4.75, HBA 4, HBD 1, PSA 48.47, QED 0.46
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCC(=O)NCc2ccncc2)CC1
InChIKey: MNZXUJMLYMHIPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 408.59, ALogP 4.2, HBA 4, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccncc2)CC1
InChIKey: LYXSWTNSYIVEPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 396.54, ALogP 3.09, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)NCc2ccc(C#N)cc2)CC1
InChIKey: YNLUQPIXLUASOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.63, ALogP 4.28, HBA 5, HBD 1, PSA 59.37, QED 0.44
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCCC2)CC1
InChIKey: QRMNSIPIDRZNIC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.53, ALogP 3.13, HBA 4, HBD 1, PSA 86.37, QED 0.65
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCCCC2)CC1
InChIKey: YNIPVLULLQATKK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 476.55, ALogP 3.52, HBA 4, HBD 1, PSA 86.37, QED 0.62
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCCO2)CC1
InChIKey: ZNOCPAABZHOLJK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 464.5, ALogP 2.12, HBA 5, HBD 1, PSA 95.6, QED 0.64
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCOC2)CC1
InChIKey: LFBIBRZDFVGXGR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by flashplate scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.5, ALogP 1.97, HBA 5, HBD 1, PSA 95.6, QED 0.64
Compound (SMILES): Cc1cc(/N=C/c2cc(Cl)cc(Cl)c2O)no1
InChIKey: XCUJGLTVYMOHQD-LHHJGKSTSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 271.1, ALogP 3.75, HBA 4, HBD 1, PSA 58.62, QED 0.85
Compound (SMILES): Cc1c(/N=C/c2cc(Br)cc(Br)c2O)cccc1C(=O)O
InChIKey: ARODOYFAWYMBKK-CNHKJKLMSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.06, ALogP 4.67, HBA 3, HBD 2, PSA 69.89, QED 0.72
Compound (SMILES): Cc1cc(OC(=O)c2ccco2)nc(SCc2c(Cl)cccc2Cl)n1
InChIKey: LQLMQIDTZGWDNJ-UHFFFAOYSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 395.27, ALogP 5.2, HBA 6, HBD 0, PSA 65.22, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIKey: CNAVPEPPAVHHKN-UHFFFAOYSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 359.38, ALogP 4.75, HBA 3, HBD 2, PSA 75.63, QED 0.71
Compound (SMILES): Cc1ccccc1-c1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: HEDVRBXYVBVMLM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 283.38, ALogP 1.79, HBA 5, HBD 1, PSA 58.28, QED 0.91
Compound (SMILES): COc1ccc(-c2cc(N3CCN(C)CC3)nc(N)n2)cc1
InChIKey: XVSFXGNIAZCOPM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 299.38, ALogP 1.49, HBA 6, HBD 1, PSA 67.51, QED 0.93
Compound (SMILES): COc1cccc(-c2cc(N3CCN(C)CC3)nc(N)n2)c1
InChIKey: JNBIWTQSSTVWAN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 299.38, ALogP 1.49, HBA 6, HBD 1, PSA 67.51, QED 0.93
Compound (SMILES): COc1ccccc1-c1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: GYMVKMZPCRNXCZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 299.38, ALogP 1.49, HBA 6, HBD 1, PSA 67.51, QED 0.93
Compound (SMILES): COc1cccc(OC)c1-c1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: ZZZTWOYMZWGFCS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 329.4, ALogP 1.49, HBA 7, HBD 1, PSA 76.74, QED 0.91
Compound (SMILES): CN1CCN(c2cc(-c3ccc(Cl)cc3)nc(N)n2)CC1
InChIKey: YYUPHZVTHXGIJI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 303.8, ALogP 2.13, HBA 5, HBD 1, PSA 58.28, QED 0.92
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIKey: YFHJRPDPJMYESB-AVWBDOJWSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 462.46, ALogP -2.77, HBA 8, HBD 8, PSA 245.45, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIKey: XMNHLAFMWAEDQB-RMIALFOJSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 461.47, ALogP -3.37, HBA 8, HBD 8, PSA 251.24, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIKey: QKIPWEADEMCLIX-RMIALFOJSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 462.46, ALogP -2.77, HBA 8, HBD 8, PSA 245.45, QED 0.12
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccncc1
InChIKey: CPCJEEMJBNMGOE-XMTFNYHQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 384.39, ALogP 1.7, HBA 7, HBD 1, PSA 95.98, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cccc2ccccc12
InChIKey: FNQRGNSSQPUDON-KAOXLYBCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 433.46, ALogP 3.46, HBA 6, HBD 1, PSA 83.09, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccc2ccccc2c1
InChIKey: ZKKWDQNOQFTGCW-KAOXLYBCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 433.46, ALogP 3.46, HBA 6, HBD 1, PSA 83.09, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: GWAJAKWZRRYDDO-ZFFYZDHPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 459.5, ALogP 3.97, HBA 6, HBD 1, PSA 83.09, QED 0.56
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCNCC1
InChIKey: RNGVSSIIHLHHSN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Antagonist activity at rat histamine H4 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced intracellular calcium elevation by FLIPR assay
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 263.73, ALogP 1.87, HBA 2, HBD 2, PSA 48.13, QED 0.83
Compound (SMILES): O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1ccc2c(c1)OCO2
InChIKey: WQMYHVQXLJIIHO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of human cloned muscarinic M2 receptor-Gqi5 chimeric protein expressed in CHO cells by FLIPR assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 429.52, ALogP 3.42, HBA 5, HBD 2, PSA 62.83, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: DUYHOUPHQKVIPQ-INIZCTEOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 613.43, ALogP 5.55, HBA 5, HBD 2, PSA 78.87, QED 0.16
Compound (SMILES): Cc1ccccc1CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: YGQNASRWVQGKKI-QHCPKHFHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 537.51, ALogP 5.16, HBA 5, HBD 2, PSA 78.87, QED 0.33
Compound (SMILES): Cc1ccc(CN(CCc2ccc(Cl)c(Cl)c2)C[C@H](O)COc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: NBUXXQAKIDWTON-QHCPKHFHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 537.51, ALogP 5.16, HBA 5, HBD 2, PSA 78.87, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2C(F)(F)F)cc1
InChIKey: PXBPKCJLRURUKW-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 591.48, ALogP 5.87, HBA 5, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(OC3CCNCC3)c21
InChIKey: BGZVXNSBCSLMND-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 329.36, ALogP 1.21, HBA 9, HBD 2, PSA 116.91, QED 0.73
Compound (SMILES): N#Cc1ccc(CNC(=O)CCCCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1
InChIKey: BQEDZLDNNBDKDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor after 1.5 hrs by cell based assay
Measurement: Ki = 1571 nM (pChEMBL 5.800000190734863)
Descriptors: MW 466.63, ALogP 5.22, HBA 4, HBD 1, PSA 59.37, QED 0.42
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCC(=O)NCc2ccc(C#N)cc2)CC1
InChIKey: IJMJZSNLRMYGOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 432.61, ALogP 4.68, HBA 4, HBD 1, PSA 59.37, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccc(C#N)cc2)CC1
InChIKey: SNFMJRXRMXDLSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 420.56, ALogP 3.57, HBA 5, HBD 1, PSA 68.6, QED 0.6
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)NCc2ccc(OS(C)(=O)=O)cc2)CC1
InChIKey: DINBMKNNYLFNIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 505.71, ALogP 3.75, HBA 7, HBD 1, PSA 78.95, QED 0.27
Compound (SMILES): CN(C)CCCOc1ccc(CCNC(=O)c2cc(Br)c[nH]2)cc1Br
InChIKey: MOWCGUQGNSAZSR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 473.21, ALogP 3.84, HBA 3, HBD 2, PSA 57.36, QED 0.54
Compound (SMILES): CCCCOc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIKey: AOQOXPPRTCVMPF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 355.31, ALogP 5.58, HBA 4, HBD 0, PSA 61.6, QED 0.37
Compound (SMILES): COc1ccc(Cc2ccc3nc(O)cc(C)c3c2)cc1S(=O)(=O)O
InChIKey: WGEZAODXRMUXFG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 359.4, ALogP 3.09, HBA 5, HBD 2, PSA 96.72, QED 0.69
Compound (SMILES): COC(=O)c1nnn(CCc2c[nH]c3ccccc23)c1C(=O)OC
InChIKey: IEUYAIILXRYNRQ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.33, ALogP 1.58, HBA 7, HBD 1, PSA 99.1, QED 0.71
Compound (SMILES): Cc1ccc2c(Sc3ccc(Cl)cc3)c(C(=O)O)[nH]c2c1
InChIKey: GGBJOMCSHBZQIW-UHFFFAOYSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 317.8, ALogP 4.98, HBA 2, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): N=C1S/C(=C/c2ccco2)C(=O)N1c1nccs1
InChIKey: RJHAJQSWEUEPCY-IIXGYHIASA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 277.33, ALogP 2.79, HBA 6, HBD 1, PSA 70.19, QED 0.86
Compound (SMILES): O=C(O)Cn1c2ccc(Cl)cc2c2nc3ccccc3nc21
InChIKey: MXJZDWLGEUXNPN-UHFFFAOYSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 311.73, ALogP 3.48, HBA 4, HBD 1, PSA 68.01, QED 0.62
Compound (SMILES): N=C1/C(=C/c2coc3ccccc3c2=O)C(=O)N=C2SC=NN12
InChIKey: FJAJNDQHDCPAKD-YRYWFDQNSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 324.32, ALogP 2.04, HBA 6, HBD 1, PSA 99.09, QED 0.81
Compound (SMILES): N#CC1=C(SCc2ccccc2)SC(c2ccccc2O)NC1=O
InChIKey: CBPDTXHHGBVEIJ-UHFFFAOYSA-N
Target: 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZEY1
Assay: Inhibition of His6-tagged Yersinia pestis KIM6 CDP-ME kinase assessed as ADP production after 30 mins by Kinase Glo luminescence-based assay or standard pyruvate kinase/lactate dehydrogenase-coupled absorbance-based assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.46, ALogP 3.92, HBA 5, HBD 2, PSA 73.12, QED 0.87
Compound (SMILES): CN1CCN(c2cc(-c3cccc(Cl)c3)nc(N)n2)CC1
InChIKey: GOPJKHIZASURGR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 303.8, ALogP 2.13, HBA 5, HBD 1, PSA 58.28, QED 0.92
Compound (SMILES): CN1CCN(c2cc(-c3ccc(I)cc3)nc(N)n2)CC1
InChIKey: BAYLIQRBSWHOFX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 395.25, ALogP 2.08, HBA 5, HBD 1, PSA 58.28, QED 0.79
Compound (SMILES): CN1CCN(c2cc(-c3cccc(I)c3)nc(N)n2)CC1
InChIKey: UIAFEYRHHDAHSN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.25, ALogP 2.08, HBA 5, HBD 1, PSA 58.28, QED 0.79
Compound (SMILES): Cc1c(-c2ccc(C#N)cc2)nc(N)nc1N1CCN(C)CC1
InChIKey: IJNQMDBYMJTFDZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 308.39, ALogP 1.66, HBA 6, HBD 1, PSA 82.07, QED 0.91
Compound (SMILES): COc1c(-c2ccc(C#N)cc2)nc(N)nc1N1CCN(C)CC1
InChIKey: QMVUOQUUMBCXID-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 324.39, ALogP 1.36, HBA 7, HBD 1, PSA 91.3, QED 0.91
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIKey: OWCODBVPZFHRRZ-YVNDNENWSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 447.45, ALogP -3.76, HBA 8, HBD 8, PSA 251.24, QED 0.13
Compound (SMILES): CN1CCN(c2nc(N)nc3c2CCc2ccccc2-3)CC1
InChIKey: CEUMRIVIGREJGB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 295.39, ALogP 1.58, HBA 5, HBD 1, PSA 58.28, QED 0.87
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCc1ccccc1-2
InChIKey: RUYAYUXGAJYOPE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Antagonist activity at rat histamine H4 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced intracellular calcium elevation by FLIPR assay
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 281.36, ALogP 1.23, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)Cc1ccccc1-2
InChIKey: UXPDQPNIBOHOSD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Antagonist activity at rat histamine H4 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced intracellular calcium elevation by FLIPR assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 267.34, ALogP 1.04, HBA 5, HBD 2, PSA 67.07, QED 0.69
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCCc1ccccc1-2
InChIKey: KUZRWWLVBUPCRK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Antagonist activity at rat histamine H4 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced intracellular calcium elevation by FLIPR assay
Measurement: EC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 295.39, ALogP 1.62, HBA 5, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): Nc1nc2c(c(N3CC[C@@H](N)C3)n1)CCCc1ccccc1-2
InChIKey: SDTRYHWIXVHTLM-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Antagonist activity at rat histamine H4 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced intracellular calcium elevation by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 295.39, ALogP 1.75, HBA 5, HBD 2, PSA 81.06, QED 0.84
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2CCCc2ccccc2-3)C1
InChIKey: ZNRXWEGEMFPRJE-CYBMUJFWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Antagonist activity at rat histamine H4 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced intracellular calcium elevation by FLIPR assay
Measurement: EC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 309.42, ALogP 2.01, HBA 5, HBD 2, PSA 67.07, QED 0.89
Compound (SMILES): CCCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: JBHSRXZIGNHKIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 529.54, ALogP 7.28, HBA 5, HBD 1, PSA 50.16, QED 0.27
Compound (SMILES): CCCCC#Cc1ccc(-c2c(C)c(C(=O)NCCCCCC)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: ZEHUYBWWQFCQPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 516.54, ALogP 8.07, HBA 4, HBD 1, PSA 46.92, QED 0.22
Compound (SMILES): CCCCC#Cc1ccc(-c2c(C)c(C(=O)NC3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: INWIVGQRMMWWQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 514.52, ALogP 7.82, HBA 4, HBD 1, PSA 46.92, QED 0.27
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC(C)(C)C)s1
InChIKey: YQBGGIBQNAEWKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 515.51, ALogP 6.74, HBA 5, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: MSWZFWKMSRAUBD-IVMDWMLBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.17, ALogP -3.25, HBA 6, HBD 5, PSA 116.17, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIKey: OGHSZTARJCMZOC-AEFFLSMTSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN by spectrophotometric assay
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 403.46, ALogP 2.16, HBA 6, HBD 0, PSA 89.98, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIKey: ORJLDRHITJOHCX-AEFFLSMTSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN by spectrophotometric assay
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 437.9, ALogP 2.81, HBA 6, HBD 0, PSA 89.98, QED 0.67
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIKey: ICILFGNGVHEIRZ-APWZRJJASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 453.54, ALogP 2.01, HBA 7, HBD 0, PSA 107.05, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIKey: RTWOQKUHGFRHFX-QAPCUYQASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN by spectrophotometric assay
Measurement: IC50 = 74600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 439.51, ALogP 1.71, HBA 7, HBD 0, PSA 107.05, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1S(=O)(=O)c1ccc(C)cc1
InChIKey: XDGPYCILXATFIO-YPMHNXCESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN by spectrophotometric assay
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 377.44, ALogP 0.28, HBA 7, HBD 0, PSA 107.05, QED 0.54
Compound (SMILES): Nc1scc(CN2CCN(c3ccccn3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIKey: LRNXGDCNTQAXDV-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
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 412.95, ALogP 3.93, HBA 6, HBD 1, PSA 62.46, QED 0.64
Compound (SMILES): Nc1scc(CN2CCN(c3ncccn3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIKey: FJHGONQMXVSBES-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
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 413.93, ALogP 3.33, HBA 7, HBD 1, PSA 75.35, QED 0.65
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12
InChIKey: ZHDGKCYNNBNSNX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 393.44, ALogP 4.57, HBA 4, HBD 1, PSA 96.31, QED 0.26
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: SCDFUEMRXCQRSO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 530.63, ALogP 4, HBA 7, HBD 3, PSA 126.97, QED 0.16