lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2n1)[C@@H](C)O
InChIKey: XEQFAHCGHLORKJ-LSTYXJTDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of dimerization of HIV1 protease
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1001.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2c1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: VEVHMIPFJHLWMN-VFSWCTPJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of dimerization of HIV1 protease
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 999.22, ALogP 1.78, HBA 13, HBD 9, PSA 325.77, QED 0.04
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)cc2c1)C(C)C)C(C)C
InChIKey: NQASSMBJMQUNQZ-JHIQSVMBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of dimerization of HIV1 protease
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1118.38
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)nc2c1)C(C)C)C(C)C
InChIKey: MYLLPVQBFSVEGA-SVWONBGESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of dimerization of HIV1 protease
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1119.37
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12
InChIKey: SRNPMQHYWVKBAV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1O
InChIKey: GSBNFGRTUCCBTK-DAFODLJHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 288.25, ALogP 2.11, HBA 6, HBD 5, PSA 118.22, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIKey: DOWSJIIZLUFMFM-DAFODLJHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: HNLISXDOJMLKAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 435.61, ALogP 4.57, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CC(=O)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: NTIASQFANBLTMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar Han rat cortex membranes
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 447.62, ALogP 4.77, HBA 4, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): COc1cc(Cl)ccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: STJAWCYYILSFEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 470.06, ALogP 5.22, HBA 4, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): COc1ccc(OC)c(N2CCN(CCCCCC(=O)NC3CCCc4ccccc43)CC2)c1
InChIKey: HBXLJWDMQIUMDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 465.64, ALogP 4.58, HBA 5, HBD 1, PSA 54.04, QED 0.52
Compound (SMILES): COc1cccc(N2CCN(CCCCCC(=O)NC3CCCc4ccccc43)CC2)c1
InChIKey: WCZRYYATBVEMRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 435.61, ALogP 4.57, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): N#Cc1cccc(N2CCN(CCCCCC(=O)NC3CCCc4ccccc43)CC2)c1
InChIKey: AQGOMYFVHABIMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 430.6, ALogP 4.43, HBA 4, HBD 1, PSA 59.37, QED 0.63
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: BTGAJCKRXPNBFI-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at wild type Dopamine receptor D2 on C6 (glioma) cell membranes.
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC(=O)c1cccc(N2CCN(CCCCCC(=O)NC3CCCc4ccccc43)CC2)c1
InChIKey: FRXNQPUFVQPPJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 447.62, ALogP 4.77, HBA 4, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): NC(=O)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: CUNIRIUQESLLLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 448.61, ALogP 3.66, HBA 4, HBD 2, PSA 78.67, QED 0.57
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: JNBBJUHCODFLEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 451.68, ALogP 5.28, HBA 4, HBD 1, PSA 35.58, QED 0.42
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccccc4)sc23)c(Cl)cc1Cl
InChIKey: BZZYOJQOEXVZLP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated proliferation of rat 2 fibroblasts
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.33, ALogP 6.89, HBA 5, HBD 1, PSA 57.94, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cccc2cc(/N=N/c3cccc4c(S(=O)(=O)O)cccc34)ccc12
InChIKey: PJYDTRSKIYLDEE-GHVJWSGMSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human AICAR Tfase
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 441.49, ALogP 4.3, HBA 6, HBD 2, PSA 139.25, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: NXWSVHVNLWEBAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 3124 nM (pChEMBL 5.5)
Descriptors: MW 483.68, ALogP 3.97, HBA 5, HBD 1, PSA 69.72, QED 0.55
Compound (SMILES): O=S(=O)(O)c1cc(/N=[N+](\[O-])c2cc(S(=O)(=O)O)c3ccccc3c2)cc2ccccc12
InChIKey: JOYRCGQZVNLGGX-DQRAZIAOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.47, ALogP 4.41, HBA 6, HBD 2, PSA 147.17, QED 0.2
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2O)CC1)NC1CCCc2ccccc21
InChIKey: JYEKEEYIUIJIPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 421.59, ALogP 4.27, HBA 4, HBD 2, PSA 55.81, QED 0.63
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(N5CCN(C)CC5)cc4)sc23)c(Cl)cc1Cl
InChIKey: MDUGXRANLRNWJF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated proliferation of rat 2 fibroblasts
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 524.48, ALogP 6.65, HBA 7, HBD 1, PSA 64.42, QED 0.32
Compound (SMILES): Cc1cc(N)ccc1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1
InChIKey: XXZDPVOWJBCNQC-FMQUCBEESA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investigated. CSP analysis was carried out on the 40 kDa complex of 15N-labeled full length precursor SUMO-1-GGHSTV (SUMO-1-FL) with unlabeled SENP1-C603S. An equimolar amount of SPI-01 was added to the 1:1 enzyme-substrate complex. The only observed CSP on the 15N-labeled precursor SUMO-1-FL was on the C-terminal residues S99 and V101 (FIGS. 7 and 8) (Song et al., PNAS 101:14373-8 (2004)). This result indicates that SPI-01 binds the enzyme-substrate complex at the interface between SENP and the C-terminal tails of precursor SUMO-FL. X-ray crystal structures showed that the C-terminal tail of precursor SUMO sits in and projects out of the catalytic tunnel of SENPs (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006)). In the case of SENP1, the region that interacts with the projected C-terminus is predominantly acidic and favors the C-terminus of SUMO-1, which is polar and positively charged, over that of SUMO-2, whose C-terminus is mainly hydrophobic (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006); and Shen et al., The Biochemical Journal 397:279-88 (2006)).
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 421.46, ALogP 3.64, HBA 7, HBD 3, PSA 159.48, QED 0.33
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2Cl)CC1)NC1CCCc2ccccc21
InChIKey: OVYNZBZCWFALNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 440.03, ALogP 5.22, HBA 3, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1)NC1CCCc2ccccc21
InChIKey: ZBUOQRCOVPVZEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 450.58, ALogP 4.47, HBA 5, HBD 1, PSA 78.72, QED 0.35
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(N5CCN(C)CC5)c4)sc23)c(Cl)cc1Cl
InChIKey: QXTAARZFNDYHCI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated proliferation of rat 2 fibroblasts
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 524.48, ALogP 6.65, HBA 7, HBD 1, PSA 64.42, QED 0.32
Compound (SMILES): Cc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: JINXBCRENWAIPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 419.61, ALogP 4.87, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2)CC1)NC1CCCc2ccccc21
InChIKey: OPNMLXKOFJADTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 405.59, ALogP 4.56, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(CCCCCN1CCN(c2noc3ccccc23)CC1)NC1CCCc2ccccc21
InChIKey: ISEOJESJFBLHJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 446.6, ALogP 4.7, HBA 5, HBD 1, PSA 61.61, QED 0.51
Compound (SMILES): O=C(O)c1ccccc1N/N=C/c1ccc(/C=N/Nc2ccccc2C(=O)O)cc1
InChIKey: XGCZSTRPELYXMO-RNIAWFEPSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 402.41, ALogP 3.98, HBA 6, HBD 4, PSA 123.38, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: JRRCQQYYVCVERI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 407.56, ALogP 3.79, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): O=C(O)c1cc(C(=O)C(=O)c2cc(C(=O)O)c(O)c3ccccc23)c2ccccc2c1O
InChIKey: BRCWHTNRFUVIQT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.37, ALogP 3.87, HBA 6, HBD 4, PSA 149.2, QED 0.28
Compound (SMILES): O=C(CCCCCN1CCN(c2nc3ccccc3[nH]2)CC1)NC1CCCc2ccccc21
InChIKey: XJDKGSGTCUENMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 445.61, ALogP 4.44, HBA 4, HBD 2, PSA 64.26, QED 0.5
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)ccc12
InChIKey: ARYCMKPCDNHQCL-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HeLa cells using 5'-AAT CCG TCG AGC AGA GTT-3' as substrate incubated for 15 mins prior to extension reaction followed by compound washout by spin-telomeric repeat amplification protocol
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Oc5ccc(Cl)cc5Cl)c4s3)cc2)CC1
InChIKey: HGCSOLZGBDZKIA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated proliferation of rat 2 fibroblasts
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.46, ALogP 6.68, HBA 6, HBD 0, PSA 52.39, QED 0.3
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccc(Br)cc1
InChIKey: ZQNARVKYKGBJES-YNHSGCSHSA-N
Target: Rhodopsin (SINGLE PROTEIN), Bos taurus
UniProt: P02699
Assay: Binding affinity to photoactivated rhodopsin in bovine retinal rod outer-segment membranes assessed as induction of extra receptor MII state stabilization by UV/visible difference spectroscopy
Measurement: EC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 549.53, ALogP 5.87, HBA 5, HBD 0, PSA 77.51, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: COFRSTRKYJRGFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal membranes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 421.59, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: GKCVNAHJIZRKPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar Han rat cortex membranes
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 430.6, ALogP 4.43, HBA 4, HBD 1, PSA 59.37, QED 0.63
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc4ncc(C#N)c(CNc5ccc(Cl)cc5Cl)c4s3)cc2)CC1
InChIKey: LELGPHWFJKFZJG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated proliferation of rat 2 fibroblasts
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.51, ALogP 6.5, HBA 6, HBD 1, PSA 55.19, QED 0.31
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(N)cc4)c(S(=O)(=O)O)c3)sc2c1
InChIKey: OINIYAOVPXPWNV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.52, ALogP 4.35, HBA 6, HBD 3, PSA 122.38, QED 0.32
Compound (SMILES): Cc1cccc2sc3nc(/C=C4/C(=O)N5C(C(=O)[O-])=CS[C@H]45)cn3c12.[Na+]
InChIKey: AAJNAPQWOPAZAE-BUROSNQKSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae AmpC
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 369.43, ALogP 3.08, HBA 6, HBD 1, PSA 74.91, QED 0.55
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S
InChIKey: FMMHCRVDJPIDBV-RGEXLXHISA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 483.64, ALogP 5.45, HBA 7, HBD 1, PSA 75.43, QED 0.25
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1cccc(C(=O)N/N=C/c2ccccc2O)n1
InChIKey: KEBDPIKQAMFVSI-FWSOMWAYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 403.4, ALogP 2.02, HBA 7, HBD 4, PSA 136.27, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)CCC(=O)N/N=C/c2cc(Cl)ccc2O)c1
InChIKey: CWXSLFWISHNCJR-RGVLZGJSSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 359.81, ALogP 3.22, HBA 4, HBD 3, PSA 90.79, QED 0.55
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1
InChIKey: YHIIYOQGBHJAFL-WQRHYEAKSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 42128.5 nM (pChEMBL 4.380000114440918)
Descriptors: MW 435.53, ALogP 4.13, HBA 6, HBD 1, PSA 75.43, QED 0.48
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(-n2cnnn2)cc1
InChIKey: ZTNUWMUPCOSOKU-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 379.41, ALogP 1.37, HBA 10, HBD 1, PSA 116.3, QED 0.5
Compound (SMILES): CCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: WUMXZKFGHMFXQP-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 382.51, ALogP 1.89, HBA 4, HBD 0, PSA 74.76, QED 0.79
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S
InChIKey: FEMGBXUNOYSLPO-GDNBJRDFSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli PDF
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.49, ALogP 4.01, HBA 4, HBD 2, PSA 73.4, QED 0.44
Compound (SMILES): O=C(CN1C(=O)/C(=N\NC(=O)c2ccncc2)c2ccccc21)Nc1ccccc1
InChIKey: ZPDPWQKTWXAOSS-QQTULTPQSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 = 62200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 399.41, ALogP 2.2, HBA 5, HBD 2, PSA 103.76, QED 0.64
Compound (SMILES): N#CCC(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1
InChIKey: YJCKBSBWZYOLAS-NHDPSOOVSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.34, ALogP 2.21, HBA 5, HBD 2, PSA 103.58, QED 0.59
Compound (SMILES): Oc1ccc(/C=N/CC/N=C/c2ccc(O)cc2O)c(O)c1
InChIKey: PDSKQZLEKGNJRG-BEQMOXJMSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.31, ALogP 2.05, HBA 6, HBD 4, PSA 105.64, QED 0.5
Compound (SMILES): Oc1ccc(Nc2nc(-c3cccnc3)cs2)cc1
InChIKey: JUQHQGUXCHFPCY-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 269.33, ALogP 3.65, HBA 5, HBD 2, PSA 58.04, QED 0.71
Compound (SMILES): O=C(CNC(=O)[C@@H]1COc2ccccc2O1)N/N=C/c1cccs1
InChIKey: SHJSOPNXDCAQIL-PVJNQWLSSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.38, ALogP 1.15, HBA 6, HBD 2, PSA 89.02, QED 0.63
Compound (SMILES): Cn1cc(-c2ccccc2)c2c1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)C(C4)[C@]3(O)C2
InChIKey: GVXHSKPNQNLBBI-PCYNRASCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 454.57, ALogP 4.1, HBA 5, HBD 2, PSA 57.86, QED 0.63
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: OWOZKYHOOFIIBF-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.34, ALogP 0.81, HBA 7, HBD 2, PSA 114.16, QED 0.68
Compound (SMILES): O=C(Cc1nnc(NC(=O)c2ccccc2)s1)N/N=C\c1ccc(O)c(O)c1
InChIKey: RFLYKJDOCKZJGW-GRSHGNNSSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.42, ALogP 1.89, HBA 8, HBD 4, PSA 136.8, QED 0.28
Compound (SMILES): CCn1cc(-c2ccccc2)c2c1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)C(C4)[C@]3(O)C2
InChIKey: ZJCRMGAAPIMSFZ-JYBLDVITSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 468.6, ALogP 4.58, HBA 5, HBD 2, PSA 57.86, QED 0.59
Compound (SMILES): CCOP(=O)(CC(=O)NNC(=O)Nc1cccc2ccccc12)OCC
InChIKey: ZYTSAFCKKINQKR-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.35, ALogP 3.26, HBA 5, HBD 3, PSA 105.76, QED 0.51
Compound (SMILES): OC[C@H](O)/C=N/Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1
InChIKey: RHHNGRWEZKGGCN-XWAFYUISSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.42, ALogP 1.36, HBA 9, HBD 4, PSA 118.79, QED 0.43
Compound (SMILES): CCn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(CC1CC1)C(C5)[C@]4(O)C3)CCCC2
InChIKey: KMIKXCSNMIPVHA-OZCDKMRVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 7.38 nM (pChEMBL 8.130000114440918)
Descriptors: MW 446.59, ALogP 3.79, HBA 5, HBD 2, PSA 57.86, QED 0.75
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5c(n4CC4CC4)CCCC5)C[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
InChIKey: AKTDXAZSQRKUBF-JYBLDVITSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 472.63, ALogP 4.18, HBA 5, HBD 2, PSA 57.86, QED 0.7
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)Nc2ccccc2)n1
InChIKey: DHQOTGLEUSDURH-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.39, ALogP 2.87, HBA 5, HBD 2, PSA 75.11, QED 0.63
Compound (SMILES): O=C(CSc1ccc2ccccc2n1)N/N=C/c1ccc(O)cc1O
InChIKey: ZDCAZGXXWAJJEL-VXLYETTFSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.4, ALogP 2.89, HBA 6, HBD 3, PSA 94.81, QED 0.37
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5c(n4Cc4ccccc4)CCCC5)C[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
InChIKey: ZCJXLAJPRZNEBL-OSLYBJCVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 6.29 nM (pChEMBL 8.199999809265137)
Descriptors: MW 508.66, ALogP 4.82, HBA 5, HBD 2, PSA 57.86, QED 0.53
Compound (SMILES): OC[C@@H](O)/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
InChIKey: ZVIWROLUXGGDNS-BKQORJHRSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.4, ALogP 2.11, HBA 9, HBD 5, PSA 127.58, QED 0.3
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cccc(S(=O)(=O)Nc2cccc(O)c2)c1
InChIKey: DAOCXHQUKAUQNJ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.41, ALogP 3.15, HBA 5, HBD 4, PSA 115.73, QED 0.54
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5c(n4CC4CCCCC4)CCCC5)C[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
InChIKey: YBCPRAGWOJKBRH-OSLYBJCVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.71, ALogP 5.35, HBA 5, HBD 2, PSA 57.86, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4ccccc4)C[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
InChIKey: PSPANKCQVWSVHM-OSLYBJCVSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 504.63, ALogP 5.09, HBA 5, HBD 2, PSA 57.86, QED 0.41
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5c(n4CCc4ccccc4)CCCC5)C[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
InChIKey: UTELNNIXGGIXPC-PJRPWTOZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 8.97 nM (pChEMBL 8.050000190734863)
Descriptors: MW 522.69, ALogP 5.01, HBA 5, HBD 2, PSA 57.86, QED 0.49
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4c(n2C)CCCC4)C[C@@]3(O)C1C5
InChIKey: FITWJUAGQFUQPT-OSHIAZECSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 392.5, ALogP 2.53, HBA 5, HBD 2, PSA 57.86, QED 0.72
Compound (SMILES): NC(=O)c1nc(F)cnc1O
InChIKey: ZCGNOVWYSGBHAU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 157.1, ALogP -0.58, HBA 4, HBD 2, PSA 89.1, QED 0.57
Compound (SMILES): CCn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(C)C(C5)[C@]4(O)C3)CCCC2
InChIKey: JILRUXVVISWBOM-DYZJZLFBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 406.53, ALogP 3.01, HBA 5, HBD 2, PSA 57.86, QED 0.76
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4c(n2Cc2ccccc2)CCCC4)C[C@@]3(O)C1C5
InChIKey: IEAHEBXTBRYCRM-JYBLDVITSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 468.6, ALogP 4.04, HBA 5, HBD 2, PSA 57.86, QED 0.6
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: ARAIBEBZBOPLMB-UFGQHTETSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B virus sialidase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 332.31, ALogP -3.58, HBA 7, HBD 8, PSA 198.22, QED 0.18
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4c(n2CC2CCCCC2)CCCC4)C[C@@]3(O)C1C5
InChIKey: XZRPKQLMWUXWPM-JYBLDVITSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 474.65, ALogP 4.57, HBA 5, HBD 2, PSA 57.86, QED 0.67
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccccc1)N2C
InChIKey: OMBOXYLBBHNWHL-SHWKFHJASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(F)cc1)N2C
InChIKey: QUSLQENMLDRCTO-SHWKFHJASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 277.34, ALogP 2.57, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4c(n2CCc2ccccc2)CCCC4)C[C@@]3(O)C1C5
InChIKey: LQQGHYQRJMGRFW-XJHIRHBFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 482.62, ALogP 4.23, HBA 5, HBD 2, PSA 57.86, QED 0.59
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Cl)cc1)N2C
InChIKey: ZEOHVQFWFVMPGM-SHWKFHJASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 5.14 nM (pChEMBL 8.289999961853027)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Br)cc1)N2C
InChIKey: HNVGNUVAMRLMSG-SHWKFHJASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 338.24, ALogP 3.19, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-SHWKFHJASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Oc1ccc(/C=N/c2ccc(/N=C/c3ccc(O)cc3O)c(Cl)c2)c(O)c1
InChIKey: GGUHDZUILPJSRC-CZGKVYIXSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 382.8, ALogP 4.66, HBA 6, HBD 4, PSA 105.64, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccc(/C=N/NC(=O)c2ccccc2O)cc1)c1ccccc1O
InChIKey: UWXAKAVHGDTWTR-RNIAWFEPSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 402.41, ALogP 2.63, HBA 6, HBD 4, PSA 123.38, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCCCN
InChIKey: JKBJCPFUZMWEMK-TXIPYEPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain synaptosomes P2 fraction
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 581.71, ALogP 1.43, HBA 7, HBD 6, PSA 188.08, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIKey: DUTHHZUJFXVHNS-PIGVCAKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain synaptosomes P2 fraction
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 971.1, ALogP 5.74, HBA 11, HBD 9, PSA 273.86, QED 0.03
Compound (SMILES): C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: RFMIKMMOLPNEDG-QVUDESDKSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against AmpC (class C) beta-lactamase
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 300.3, ALogP -1.52, HBA 7, HBD 1, PSA 122.46, QED 0.67
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)sc3ccccc34)C(=O)N12.[Na+]
InChIKey: ICRJCLPRVQCDKT-MBZBDMRWSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae AmpC
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 355.4, ALogP 2.77, HBA 6, HBD 1, PSA 74.91, QED 0.57
Compound (SMILES): Cc1cc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c(C)n1-c1ccccc1
InChIKey: WELSZEIUODNEBT-RGEXLXHISA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli PDF
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.58, ALogP 4.94, HBA 5, HBD 1, PSA 62.54, QED 0.37
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1c(O)c2ccccc2oc1=O
InChIKey: YKSBUWWJPMTLKP-XDHOZWIPSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 372.4, ALogP 2.51, HBA 6, HBD 2, PSA 108.97, QED 0.42
Compound (SMILES): Oc1cccc(/C=N\c2cccc3c(/N=C/c4cccc(O)c4O)cccc23)c1O
InChIKey: VWUYUSOZBGBSRJ-KGRJIBJCSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 398.42, ALogP 5.16, HBA 6, HBD 4, PSA 105.64, QED 0.28
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)sc3cc(F)ccc34)C(=O)N12.[Na+]
InChIKey: HUPHEXATWXVGJT-DEJRPRKJSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae AmpC
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 373.39, ALogP 2.91, HBA 6, HBD 1, PSA 74.91, QED 0.55
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)sc3cc(Cl)ccc34)C(=O)N12.[Na+]
InChIKey: SVACAECNLJKLOK-DEJRPRKJSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae AmpC
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 389.85, ALogP 3.43, HBA 6, HBD 1, PSA 74.91, QED 0.54
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)N(CCCCCC(=O)O)C1=O
InChIKey: VIZMVONYWAFVSZ-VBKFSLOCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.99, ALogP 4.68, HBA 6, HBD 1, PSA 75.43, QED 0.36
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)o1
InChIKey: ZZLSMGIQFLTTCF-ZHZULCJRSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.6, ALogP 5.29, HBA 7, HBD 1, PSA 88.57, QED 0.25
Compound (SMILES): COC(=O)c1ccccc1NC(=O)COC(=O)CSc1nc(C)cc(C)n1
InChIKey: YAVBEQLSMFYZLT-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 389.43, ALogP 2.15, HBA 8, HBD 1, PSA 107.48, QED 0.44
Compound (SMILES): O=C(NCc1ccc(/C=c2/sc3n(c2=O)CCN=3)o1)C(=O)Nc1ccccc1
InChIKey: IIMCLZRVLAPXDI-XNTDXEJSSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 396.43, ALogP 0.22, HBA 7, HBD 2, PSA 105.7, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)sc1nc(/C=C3/C(=O)N4C(C(=O)[O-])=CS[C@H]34)cn12.[Na+]
InChIKey: FMUADCKWHCHFKD-BUROSNQKSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae AmpC
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 369.43, ALogP 3.08, HBA 6, HBD 1, PSA 74.91, QED 0.55
Compound (SMILES): COc1ccc2c(c1)sc1nc(/C=C3/C(=O)N4C(C(=O)[O-])=CS[C@H]34)cn12.[Na+]
InChIKey: NCXKBKBIIBQZIH-OWYPWVCMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae AmpC
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.43, ALogP 2.78, HBA 7, HBD 1, PSA 84.14, QED 0.55
Compound (SMILES): COC(=O)[C@H]1[C@H]2CCC(C[C@H]1c1ccc(Cl)cc1)N2C
InChIKey: ZEOHVQFWFVMPGM-FGDMXMHKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@H]2CCC(C[C@H]1c1ccc(C)cc1)N2C
InChIKey: MMKZDDDDODERSJ-JAAVRUMLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Oc1ccc(Cl)c2cccnc12
InChIKey: CTQMJYWDVABFRZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 179.61, ALogP 2.59, HBA 2, HBD 1, PSA 33.12, QED 0.67
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(O)c2n1
InChIKey: GPTXWRGISTZRIO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 228.08, ALogP 3.56, HBA 2, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: FPZLLRFZJZRHSY-HJYUBDRYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 585.66, ALogP 0.51, HBA 11, HBD 7, PSA 205.76, QED 0.18
Compound (SMILES): Oc1c(Br)cc(Br)c2cccnc12
InChIKey: ZDASUJMDVPTNTF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.95, ALogP 3.47, HBA 2, HBD 1, PSA 33.12, QED 0.81
Compound (SMILES): COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
InChIKey: QUIJNHUBAXPXFS-XLJNKUFUSA-N
Target: Putative uncharacterized protein atpE (SINGLE PROTEIN), Mycolicibacterium smegmatis
UniProt: Q5TIX5
Assay: Inhibition of Mycobacterium smegmatis ATCC 607 ATP synthase subunit c-mediated ATP synthesis after 60 mins by luminometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 555.52, ALogP 7.13, HBA 4, HBD 1, PSA 45.59, QED 0.22
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: OFVLGDICTFRJMM-WESIUVDSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.44, ALogP -0.21, HBA 9, HBD 6, PSA 181.62, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(C)cc1)N2C
InChIKey: MMKZDDDDODERSJ-GRAKBVBRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: DSIACOJIIGFHHZ-NSHDSACASA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 445.46, ALogP 1.34, HBA 7, HBD 6, PSA 191.26, QED 0.3
Compound (SMILES): Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: LTCOTSRHIWKZTK-NSHDSACASA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 463.45, ALogP 1.48, HBA 7, HBD 6, PSA 191.26, QED 0.29
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: WBWWGRHZICKQGZ-HZAMXZRMSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26435
Assay: Inhibition of [3H]taurocholate uptake in rat hepatocytes
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 515.71, ALogP 2.37, HBA 6, HBD 5, PSA 144.16, QED 0.33
Compound (SMILES): Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(Cl)c1
InChIKey: DTVBRZFMWHDIOO-NSHDSACASA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 479.9, ALogP 1.99, HBA 7, HBD 6, PSA 191.26, QED 0.28
Compound (SMILES): C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Ability to inhibit thymidylate synthase derived from human leukemia K562 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 477.48, ALogP 1.19, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): CCc1cc(C(N)=S)ccn1
InChIKey: AEOCXXJPGCBFJA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 166.25, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.67