lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2F)n1C(C)C
InChIKey: IOKHECWXZNKBBH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 437.52, ALogP 3.5, HBA 7, HBD 1, PSA 79.18, QED 0.66
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)n2)n1C(C)C
InChIKey: WRNSLYRANAMPHH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 433.56, ALogP 3.8, HBA 7, HBD 2, PSA 87.97, QED 0.61
Compound (SMILES): O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1
InChIKey: OUPZKGBUJRBPGC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.27, ALogP -2.63, HBA 9, HBD 0, PSA 103.59, QED 0.53
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12
InChIKey: BPEWUONYVDABNZ-DZBHQSCQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 3.59, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): CC1CC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CCN1
InChIKey: WDVFSNIVMZTNHY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9-mediated RNA pol 2 phosphorylation at ser2 in human HCT116 cells after 16 hrs by HCS assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.57, ALogP 4.05, HBA 7, HBD 2, PSA 80.05, QED 0.74
Compound (SMILES): CCC1CC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CCN1
InChIKey: WBUZWMNIWAQICA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9-mediated RNA pol 2 phosphorylation at ser2 in human HCT116 cells after 16 hrs by HCS assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 408.59, ALogP 4.44, HBA 7, HBD 2, PSA 80.05, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1
InChIKey: MALGARLLWBWYQV-GQCTYLIASA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 297.27, ALogP 3.22, HBA 5, HBD 0, PSA 78.67, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(Br)cc1
InChIKey: VSCQVUUNFUZOBZ-LREOWRDNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.17, ALogP 4.07, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccccc1O)CC2=O
InChIKey: OGBMVWVBHWHRGD-MWTRTKDXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.49, ALogP 5.6, HBA 5, HBD 3, PSA 86.99, QED 0.54
Compound (SMILES): C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(O)c2c1O[C@H](c1ccccc1O)CC2=O
InChIKey: PMFICSJNAUBMIQ-QRQCRPRQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 426.51, ALogP 4.8, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): CN(C)C(=O)Cn1c(=O)n(CC(=O)Nc2ccc3c(c2)C[C@]2(C3)C(=O)NC(=O)N2C)c2ccccc21
InChIKey: FWBHCBINGHMOFH-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 490.52, ALogP 0.55, HBA 7, HBD 2, PSA 125.75, QED 0.51
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(CCC(N)=O)c4ccccc43)cc1C2
InChIKey: REQCAJCWELRNFM-XMMPIXPASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 476.49, ALogP 0.34, HBA 7, HBD 3, PSA 148.53, QED 0.44
Compound (SMILES): CN(C)C(=O)CCn1c(=O)n(CC(=O)Nc2ccc3c(c2)C[C@]2(C3)C(=O)NC(=O)N2C)c2ccccc21
InChIKey: BFTBSLQNTXGFQQ-AREMUKBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 504.55, ALogP 0.94, HBA 7, HBD 2, PSA 125.75, QED 0.48
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(CCCC(N)=O)c4ccccc43)cc1C2
InChIKey: MWPKUIJGIOKDBJ-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 490.52, ALogP 0.73, HBA 7, HBD 3, PSA 148.53, QED 0.42
Compound (SMILES): COc1ccc(CN(C)C)c(Oc2ccc(Cl)c(Cl)c2)c1
InChIKey: BWBOBCUPLKYBOV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 326.22, ALogP 4.86, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CNCc1cc(C#N)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: ZPJJDPPFWWSPPB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 307.18, ALogP 4.38, HBA 3, HBD 1, PSA 45.05, QED 0.91
Compound (SMILES): CNCc1cc(S(=O)(=O)NC)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: DDAOSNKKPKGLIN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 9.35 nM (pChEMBL 8.029999732971191)
Descriptors: MW 375.28, ALogP 3.41, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CNCc1cc(C)c(C)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: NPJYROQKHDJYRQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 310.22, ALogP 5.12, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CNCc1ccc(C#N)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: QFWNAKAETMKRTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 307.18, ALogP 4.38, HBA 3, HBD 1, PSA 45.05, QED 0.91
Compound (SMILES): CNCc1cc(C(N)=O)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: SVWCQZXWJWYSJD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 325.2, ALogP 3.6, HBA 3, HBD 2, PSA 64.35, QED 0.88
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccncc2)ncc1C(F)(F)F
InChIKey: CACAHNPUHHBBQA-ZIAGYGMSSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 366.39, ALogP 3.53, HBA 6, HBD 2, PSA 65.97, QED 0.84
Compound (SMILES): CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CS(=O)(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: JKXHCHABOHZRIC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 542.57, ALogP 3.5, HBA 8, HBD 3, PSA 133.39, QED 0.41
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CS(=O)(=O)N3)ncc1C(F)(F)F
InChIKey: XJSKDTYFOQQIKZ-HZPDHXFCSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 > 650 nM (pChEMBL 6.186999797821045)
Descriptors: MW 456.49, ALogP 3.39, HBA 7, HBD 3, PSA 99.25, QED 0.63
Compound (SMILES): COc1cccc2c(=O)n(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)nc12
InChIKey: MUZZBBKURZZINE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 419.53, ALogP 4, HBA 6, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): Cc1cccc2c(=O)n(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)nc12
InChIKey: FZAFEIPWODBIGS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 403.53, ALogP 4.3, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): Cn1c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nc2c(Cl)cccc2c1=O
InChIKey: LMTYPQWFGWYHMH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.0625 nM (pChEMBL 10.199999809265137)
Descriptors: MW 423.94, ALogP 4.65, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cn1c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nc2c(C(F)(F)F)cccc2c1=O
InChIKey: RDPSEAZFXPEZMP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 457.5, ALogP 5.02, HBA 5, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): CN1[C@@H](Cc2ccccc2)CCC[C@H]1c1ccccc1
InChIKey: VUASYIALUQYKOP-MOPGFXCFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]dihydrotetrabenazine from vesicular monoamine transporter-2 in rat brain synaptosome
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 265.4, ALogP 4.45, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): c1ccc(CC[C@H]2CCC[C@@H](c3ccccc3)N2)cc1
InChIKey: XGLFGUGZHLINOL-MOPGFXCFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]dihydrotetrabenazine from vesicular monoamine transporter-2 in rat brain synaptosome
Measurement: Ki = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 265.4, ALogP 4.5, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1c1ccccc1
InChIKey: KAHZZMDCFNHPRS-UXHICEINSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]dihydrotetrabenazine from vesicular monoamine transporter-2 in rat brain synaptosome
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 279.43, ALogP 4.84, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): c1ccc(CCC[C@H]2CCC[C@@H](c3ccccc3)N2)cc1
InChIKey: HLPHKGQISVOFKQ-PMACEKPBSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]dihydrotetrabenazine from vesicular monoamine transporter-2 in rat brain synaptosome
Measurement: Ki = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 279.43, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CN1[C@@H](CCCc2ccccc2)CCC[C@H]1c1ccccc1
InChIKey: GCAJSTAQESWEIC-SFTDATJTSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]dihydrotetrabenazine from vesicular monoamine transporter-2 in rat brain synaptosome
Measurement: Ki = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 293.45, ALogP 5.23, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): c1ccc(CC[C@H]2CCC[C@@H](Cc3ccccc3)N2)cc1
InChIKey: SOVWMQSGUMWMAH-UXHICEINSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]dihydrotetrabenazine from vesicular monoamine transporter-2 in rat brain synaptosome
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 279.43, ALogP 4.37, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(N)=O)c(F)c3)n2)n1C(C)C
InChIKey: BPYCWQSOZDKONE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 354.39, ALogP 3.21, HBA 6, HBD 2, PSA 98.72, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1F
InChIKey: OCUYCOQPRGFQEV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 368.42, ALogP 3.47, HBA 6, HBD 2, PSA 84.73, QED 0.72
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N(C)C)c(F)c3)n2)n1C(C)C
InChIKey: XLGNAHMZWBLDIJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 382.44, ALogP 3.81, HBA 6, HBD 1, PSA 75.94, QED 0.73
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(N)=O)c(F)c3)ncc2F)n1C(C)C
InChIKey: WIDBHTRKXQCNBH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 372.38, ALogP 3.35, HBA 6, HBD 2, PSA 98.72, QED 0.72
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C(C)C)n2)cc1F
InChIKey: BRONSWAIUFMLPD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 386.41, ALogP 3.61, HBA 6, HBD 2, PSA 84.73, QED 0.7
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2F)n1C(C)C
InChIKey: QRXILYGJPUNEPE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 451.55, ALogP 3.94, HBA 7, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)n2)n1C(C)C
InChIKey: AEZMHSFAAKOLNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 451.55, ALogP 3.94, HBA 7, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)ncc2F)n1C(C)C
InChIKey: SEKBBOWCTFTKRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 469.54, ALogP 4.08, HBA 7, HBD 2, PSA 87.97, QED 0.57
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)n2)n1C(C)C
InChIKey: CNSXYUZUUPJMQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.51, ALogP 3.4, HBA 7, HBD 2, PSA 87.97, QED 0.58
Compound (SMILES): CN[C@H]1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cnc(C)n4C(C)C)n3)cc2)C1
InChIKey: NTSDIJMNXYJJNG-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.52, ALogP 3.55, HBA 7, HBD 2, PSA 87.97, QED 0.61
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)C1COc2ccccc2C1
InChIKey: JJJJNDXIYADPOU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 319.36, ALogP 3.27, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3o1)CO2
InChIKey: SZVIMUNJLGYDLN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 317.35, ALogP 3.94, HBA 4, HBD 1, PSA 63.94, QED 0.61
Compound (SMILES): c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3[nH]1)CO2
InChIKey: HXRUCDRLUOIELR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 316.36, ALogP 3.67, HBA 3, HBD 2, PSA 66.59, QED 0.59
Compound (SMILES): Cc1[nH]ncc1-c1ccc2nc(C3COc4ccccc4C3)[nH]c2c1
InChIKey: OFHDLGOCCWHMKV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 330.39, ALogP 3.98, HBA 3, HBD 2, PSA 66.59, QED 0.58
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NKGPJODWTZCHGF-KQYNXXCUSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 705 locus. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.3, ALogP -1.27, HBA 9, HBD 4, PSA 113.52, QED 0.4
Compound (SMILES): CC(C)C1CC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CCN1
InChIKey: SYGZEVSXMXZNJX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9-mediated RNA pol 2 phosphorylation at ser2 in human HCT116 cells after 16 hrs by HCS assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 422.62, ALogP 4.68, HBA 7, HBD 2, PSA 80.05, QED 0.66
Compound (SMILES): CC1NCCCC1C(=O)Nc1ncc(SCc2ncc(C(C)(C)C)o2)s1
InChIKey: LOUYPYUMEQLFIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9-mediated RNA pol 2 phosphorylation at ser2 in human HCT116 cells after 16 hrs by HCS assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.57, ALogP 4.05, HBA 7, HBD 2, PSA 80.05, QED 0.74
Compound (SMILES): CC1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CN1
InChIKey: QALGDBRHRSNPSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9-mediated RNA pol 2 phosphorylation at ser2 in human HCT116 cells after 16 hrs by HCS assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 394.57, ALogP 4.05, HBA 7, HBD 2, PSA 80.05, QED 0.74
Compound (SMILES): CC1CNCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)C1
InChIKey: SSMMYRQDZBSVCY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9-mediated RNA pol 2 phosphorylation at ser2 in human HCT116 cells after 16 hrs by HCS assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 394.57, ALogP 3.91, HBA 7, HBD 2, PSA 80.05, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1
InChIKey: FMNQGVMNCNMWBE-LREOWRDNSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 297.27, ALogP 3.22, HBA 5, HBD 0, PSA 78.67, QED 0.37
Compound (SMILES): C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O
InChIKey: LTTQKYMNTNISSZ-MWTRTKDXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's colorimetric method
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 438.52, ALogP 5.61, HBA 6, HBD 3, PSA 96.22, QED 0.49
Compound (SMILES): C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O
InChIKey: YLTPWCZXKJSORQ-GYCJOSAFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 438.52, ALogP 5.61, HBA 6, HBD 3, PSA 96.22, QED 0.49
Compound (SMILES): CN(C)C(=O)CCCn1c(=O)n(CC(=O)Nc2ccc3c(c2)C[C@]2(C3)C(=O)NC(=O)N2C)c2ccccc21
InChIKey: YYWRTYIKIIRBJZ-HHHXNRCGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 518.57, ALogP 1.33, HBA 7, HBD 2, PSA 125.75, QED 0.46
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n4c5c(cccc53)NC(=O)C4)cc1C2
InChIKey: ZAMUDFHSMUEORA-HSZRJFAPSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 460.45, ALogP 0.41, HBA 7, HBD 3, PSA 134.54, QED 0.49
Compound (SMILES): CN1C(=O)Cn2c(=O)n(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)NC(=O)N3C)c3cccc1c32
InChIKey: LMYIFGVLYHCGLP-XMMPIXPASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 474.48, ALogP 0.44, HBA 7, HBD 2, PSA 125.75, QED 0.53
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n4c5c(cccc53)NC(=O)CCC4)cc1C2
InChIKey: KEAKEOFPVQMZEM-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 488.5, ALogP 1.19, HBA 7, HBD 3, PSA 134.54, QED 0.48
Compound (SMILES): CNCc1cc(C(F)(F)F)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: VXVOMNFSZSXTSE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 350.17, ALogP 5.52, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CNCc1cc(F)c(Cl)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: COWKMDDTQXILJL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 4.37 nM (pChEMBL 8.359999656677246)
Descriptors: MW 334.6, ALogP 5.3, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CNCc1ccc(OC)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: DKXDRPCDKRMICS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 8.72 nM (pChEMBL 8.0600004196167)
Descriptors: MW 312.2, ALogP 4.51, HBA 3, HBD 1, PSA 30.49, QED 0.88
Compound (SMILES): CNCc1cc(F)ccc1Oc1ccc(Cl)c(F)c1
InChIKey: QLVUBIIDSKNVLZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 283.7, ALogP 4.13, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CNCc1cc(F)ccc1Oc1ccc(F)c(Cl)c1
InChIKey: HJIWIMXZBPSSTO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 283.7, ALogP 4.13, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CNC(C)c1cc(C(F)(F)F)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: FZIODVGUIQNDEG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 364.19, ALogP 6.08, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): CNC(C)c1cc(C)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: ALIKLTHFBZBJOJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 310.22, ALogP 5.37, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): Cn1c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nc2c(F)cccc2c1=O
InChIKey: QMDIXUJXXUMWBD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.07812 nM (pChEMBL 10.109999656677246)
Descriptors: MW 407.49, ALogP 4.14, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): COc1nccc2c(=O)n(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)nc12
InChIKey: FJPDUNSHNPHJFS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.09375 nM (pChEMBL 10.029999732971191)
Descriptors: MW 420.51, ALogP 3.4, HBA 7, HBD 0, PSA 69.48, QED 0.63
Compound (SMILES): CCN(C[C@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl
InChIKey: LKQMULLPLYLIGW-JOCHJYFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 562.35, ALogP 4.09, HBA 6, HBD 3, PSA 113.48, QED 0.36
Compound (SMILES): O=C(NOCC(O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cRAF-MEK-ERK enzyme coupled assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to MEK1 by surface plasmon resonance in absence of ATP
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1Cc1ccccc1
InChIKey: OTWMGUPSXZWXPS-RTWAWAEBSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]dihydrotetrabenazine from vesicular monoamine transporter-2 in rat brain synaptosome
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 293.45, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): c1ccc(CCC[C@H]2CCC[C@@H](Cc3ccccc3)N2)cc1
InChIKey: QAJQGRZUDDKFKK-SFTDATJTSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]dihydrotetrabenazine from vesicular monoamine transporter-2 in rat brain synaptosome
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 293.45, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN1[C@@H](CCCc2ccccc2)CCC[C@H]1Cc1ccccc1
InChIKey: ULFMUIZKXZLCGU-VXKWHMMOSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]dihydrotetrabenazine from vesicular monoamine transporter-2 in rat brain synaptosome
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 307.48, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): c1ccc(CCC[C@H]2CCC[C@@H](CCc3ccccc3)N2)cc1
InChIKey: IRUNRQBPUVWDKY-VXKWHMMOSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]dihydrotetrabenazine from vesicular monoamine transporter-2 in rat brain synaptosome
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 307.48, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CN1[C@@H](CCCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: JWKIHLITXBXGMO-GOTSBHOMSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]dihydrotetrabenazine from vesicular monoamine transporter-2 in rat brain synaptosome
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 321.51, ALogP 5.5, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2-c2ncc[nH]2)cc1
InChIKey: KJEZIOOUSIRXFX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]Ang2 from AT1 receptor in bovine adrenal cortex
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 536.68, ALogP 7.96, HBA 5, HBD 1, PSA 64.32, QED 0.22
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2-c2ncc(Cl)[nH]2)cc1
InChIKey: DVKHJTMTIXBCGR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]Ang2 from AT1 receptor in bovine adrenal cortex
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 571.13, ALogP 8.61, HBA 5, HBD 1, PSA 64.32, QED 0.21
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2-c2ncn[nH]2)cc1
InChIKey: QLFOLIXAZGHBOP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]Ang2 from AT1 receptor in bovine adrenal cortex
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 537.67, ALogP 7.35, HBA 6, HBD 1, PSA 77.21, QED 0.23
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C2=NCCN2)cc1
InChIKey: GQMRFIMBKDRSJE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of radiolabeled angiotensin 2 from angiotensin AT1 receptor in bovine adrenal cortex membranes
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 538.7, ALogP 6.92, HBA 6, HBD 1, PSA 60.03, QED 0.24
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(=O)N(C)C)c(F)c3)ncc2F)n1C(C)C
InChIKey: TYRDCYYKRYFRKP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.43, ALogP 3.95, HBA 6, HBD 1, PSA 75.94, QED 0.7
Compound (SMILES): Cc1cc(Nc2ncc(F)c(-c3cnc(C)n3C(C)C)n2)ccc1C(=O)N(C)C
InChIKey: HJQWAOOLYPCQMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.47, ALogP 4.12, HBA 6, HBD 1, PSA 75.94, QED 0.7
Compound (SMILES): Cc1[nH]ncc1-c1ccc2nc(C3COc4ccccc4C3)oc2c1
InChIKey: FGGOJUZSNJUKEG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 331.38, ALogP 4.25, HBA 4, HBD 1, PSA 63.94, QED 0.6
Compound (SMILES): c1ccc2c(c1)CC(c1nc3ccc(-c4ccncc4)cc3[nH]1)CO2
InChIKey: DRJUMLWNSGFXRJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 327.39, ALogP 4.34, HBA 3, HBD 1, PSA 50.8, QED 0.6
Compound (SMILES): Nc1nccc(-c2ccc3nc(C4COc5ccccc5C4)[nH]c3c2)n1
InChIKey: WHRSQWOTNWLODD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 343.39, ALogP 3.32, HBA 5, HBD 2, PSA 89.71, QED 0.58
Compound (SMILES): Nc1nccc(-c2ccc3nc(C4COc5ccccc5C4)oc3c2)n1
InChIKey: IAGRGOGDETYHFL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 344.37, ALogP 3.59, HBA 6, HBD 1, PSA 87.06, QED 0.6
Compound (SMILES): COc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2
InChIKey: WEEWAVMLLVLCNC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 373.42, ALogP 3.33, HBA 6, HBD 2, PSA 98.94, QED 0.57
Compound (SMILES): Nc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NC6CC6)cc5C4)[nH]c3c2)n1
InChIKey: VILQJQQODSKEFD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 426.48, ALogP 3.21, HBA 6, HBD 3, PSA 118.81, QED 0.46
Compound (SMILES): Nc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCc6ccccc6)cc5C4)[nH]c3c2)n1
InChIKey: SBYZEUXGUGGXGN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 476.54, ALogP 4.25, HBA 6, HBD 3, PSA 118.81, QED 0.35
Compound (SMILES): COc1ccc2c(c1)CC(c1nc3c(F)cc(-c4ccnc(N)n4)cc3[nH]1)CO2
InChIKey: LGNRWEUQQPIDQM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 391.41, ALogP 3.47, HBA 6, HBD 2, PSA 98.94, QED 0.55
Compound (SMILES): Cc1ccccc1/C=N/Nc1nccc(C(F)(F)F)n1
InChIKey: FIYGLTHPLNZRON-QGMBQPNBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi C-terminal truncated cruzain expressed in DH5alpha Escherichia coli by well-microplate spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.25, HBA 4, HBD 1, PSA 50.17, QED 0.69
Compound (SMILES): C[C@H]1CNC[C@@H](C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)C1
InChIKey: SSMMYRQDZBSVCY-NEPJUHHUSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9-mediated RNA pol 2 phosphorylation at ser2 in human HCT116 cells after 16 hrs by HCS assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 394.57, ALogP 3.91, HBA 7, HBD 2, PSA 80.05, QED 0.75
Compound (SMILES): C[C@H]1CNC[C@H](C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)C1
InChIKey: SSMMYRQDZBSVCY-VXGBXAGGSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9-mediated RNA pol 2 phosphorylation at ser2 in human HCT116 cells after 16 hrs by HCS assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 394.57, ALogP 3.91, HBA 7, HBD 2, PSA 80.05, QED 0.75
Compound (SMILES): C[C@@H]1CNC[C@H](C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)C1
InChIKey: SSMMYRQDZBSVCY-NWDGAFQWSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9-mediated RNA pol 2 phosphorylation at ser2 in human HCT116 cells after 16 hrs by HCS assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.57, ALogP 3.91, HBA 7, HBD 2, PSA 80.05, QED 0.75
Compound (SMILES): C[C@@H]1CNC[C@@H](C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)C1
InChIKey: SSMMYRQDZBSVCY-RYUDHWBXSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9-mediated RNA pol 2 phosphorylation at ser2 in human HCT116 cells after 16 hrs by HCS assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 394.57, ALogP 3.91, HBA 7, HBD 2, PSA 80.05, QED 0.75
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: AHJVMUCXWPUDTK-BSDZUQITSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.49, ALogP 5.82, HBA 4, HBD 1, PSA 75.48, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: MAHDYMLFMJRXOZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 313.3, ALogP 3.42, HBA 3, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1ccccc1
InChIKey: DPKHRWMGXRDLLO-SECBINFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 327.33, ALogP 3.98, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O
InChIKey: XMUPAAIHKAIUSU-QRQCRPRQSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of Phosphodiesterase 5 from rat diaphragm
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 456.54, ALogP 4.8, HBA 7, HBD 4, PSA 116.45, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccn(O)c(=O)c2)cc1
InChIKey: OJRVGYNHAYPHOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 399.35, ALogP 2.36, HBA 7, HBD 1, PSA 94.19, QED 0.68
Compound (SMILES): CN1C(=O)CCCn2c(=O)n(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)NC(=O)N3C)c3cccc1c32
InChIKey: YHBAXXSGIRBQNO-AREMUKBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 502.53, ALogP 1.22, HBA 7, HBD 2, PSA 125.75, QED 0.52
Compound (SMILES): Cn1nc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: MNZSYDYUUQTJOB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 449.55, ALogP 4.56, HBA 5, HBD 2, PSA 93.45, QED 0.55
Compound (SMILES): CNCc1cc(F)ccc1Oc1ccc(-c2ccccc2)cc1
InChIKey: IPPWLIAXZPMPOE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 307.37, ALogP 5, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CNC(C)c1ccc(OC)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: UDPHDSFZPAJMRT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 326.22, ALogP 5.07, HBA 3, HBD 1, PSA 30.49, QED 0.83
Compound (SMILES): CNCc1cc(F)c(OC)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: IBQGQTKTKQIZKP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 330.19, ALogP 4.65, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): CNCc1ccc(C(F)(F)F)cc1Oc1ccc(Cl)cc1
InChIKey: OJLXPNXGJXIUAY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 315.72, ALogP 4.87, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(C)cc1
InChIKey: VLILXOARRQRILJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 261.75, ALogP 4.16, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CCc1cc(Oc2ccc(F)cc2CNC)ccc1Cl
InChIKey: YPHRWQVQSQXYJT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 5.53 nM (pChEMBL 8.260000228881836)
Descriptors: MW 293.77, ALogP 4.55, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CCc1cc(Oc2cc(Cl)ccc2CNC)ccc1Cl
InChIKey: FAHALPZKMLQCNC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 310.22, ALogP 5.07, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): CCCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)[nH]c(=O)c2nn1C
InChIKey: MJBBDFVRKZHPMI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5 by scintillation proximity assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 519.63, ALogP 1.02, HBA 10, HBD 1, PSA 135.54, QED 0.39
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1-c1cccc2ccccc12
InChIKey: WQHNJPRNTDZGGW-RRPNLBNLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 395.5, ALogP 5.13, HBA 3, HBD 2, PSA 41.49, QED 0.49
Compound (SMILES): CNC[C@@H]1Cc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: OQRZMLVFIJAOKO-MAUKXSAKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 267.37, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNCC1(O)Cc2ccccc2C1Oc1ccccc1C
InChIKey: YIEXSVBTWQZEGZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 283.37, ALogP 2.62, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: YIEXSVBTWQZEGZ-ZWKOTPCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 283.37, ALogP 2.62, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1
InChIKey: URMNHHAUVFEMIG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 260.29, ALogP 1.88, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1
InChIKey: QMFBVGUFEGVPNG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Homo sapiens (human) dihydrofolate reductase using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 276.36, ALogP 2.04, HBA 3, HBD 2, PSA 50.36, QED 0.65
Compound (SMILES): Cc1ccc(/C=N/Nc2nccc(C(F)(F)F)n2)cc1
InChIKey: NNXUUXCWFIMVMD-QGMBQPNBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi C-terminal truncated cruzain expressed in DH5alpha Escherichia coli by well-microplate spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.25, HBA 4, HBD 1, PSA 50.17, QED 0.69
Compound (SMILES): FC(F)(F)c1ccnc(N/N=C/c2ccc(Cl)cc2)n1
InChIKey: QPKAWEMJYPPACR-CNHKJKLMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi C-terminal truncated cruzain expressed in DH5alpha Escherichia coli by well-microplate spectrophotometry
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 300.67, ALogP 3.59, HBA 4, HBD 1, PSA 50.17, QED 0.7
Compound (SMILES): COc1ccc(/C=N/Nc2nccc(C(F)(F)F)n2)cc1
InChIKey: WWOQLTXTEWZKBD-QGMBQPNBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi C-terminal truncated cruzain expressed in DH5alpha Escherichia coli by well-microplate spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.25, ALogP 2.95, HBA 5, HBD 1, PSA 59.4, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2nccc(C(F)(F)F)n2)cc1
InChIKey: VCOMVHOMUISSAT-REZTVBANSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi C-terminal truncated cruzain expressed in DH5alpha Escherichia coli by well-microplate spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 311.22, ALogP 2.85, HBA 6, HBD 1, PSA 93.31, QED 0.53
Compound (SMILES): Cc1cc(C(F)(F)F)nc(N/N=C/c2ccccc2C)n1
InChIKey: ODFHTLQKUORKPK-QGMBQPNBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi C-terminal truncated cruzain expressed in DH5alpha Escherichia coli by well-microplate spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.28, ALogP 3.56, HBA 4, HBD 1, PSA 50.17, QED 0.7
Compound (SMILES): C#CCOCCOc1ccc(OC)cc1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: LTSBSNTUPPQSSG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 464.39, ALogP 3.41, HBA 5, HBD 2, PSA 64.64, QED 0.32
Compound (SMILES): COC(=O)COc1ccc(OC)cc1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: VTOSZXLXXLIBGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.35, ALogP 2.93, HBA 6, HBD 2, PSA 81.71, QED 0.47