lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cc2c(s1)C[C@H](OC)OC21CCN(Cc2ccccc2)CC1
InChIKey: RMYCNPMGUHXJAX-LJQANCHMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 387.5, ALogP 3.57, HBA 6, HBD 0, PSA 48, QED 0.75
Compound (SMILES): Cn1ncc2c1CCOC21CCN(CCCc2ccccc2)CC1
InChIKey: WUCUMYRTPVDQAQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 325.46, ALogP 2.92, HBA 4, HBD 0, PSA 30.29, QED 0.87
Compound (SMILES): c1ccc(CCCN2CCC3(CC2)OCCc2c3cnn2-c2ccccc2)cc1
InChIKey: XCOGRBOZWVVVII-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 387.53, ALogP 4.37, HBA 4, HBD 0, PSA 30.29, QED 0.65
Compound (SMILES): CO[C@H]1Cc2sc(-c3ccccc3)cc2C2(CCN(Cc3ccco3)CC2)O1
InChIKey: QETFGEULYNPXIH-JOCHJYFZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 395.52, ALogP 5.04, HBA 5, HBD 0, PSA 34.84, QED 0.62
Compound (SMILES): O[C@@H]1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RKPOCZWYSVSUHR-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 295.38, ALogP 3.2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): O=c1oc(-c2ccccc2F)nc2cccc(Cl)c12
InChIKey: VOZKZFIIXMXHME-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase after 30 mins by ELISA
Measurement: IC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 275.67, ALogP 3.65, HBA 3, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): O=c1oc(-c2ccccc2Cl)nc2cccc(Cl)c12
InChIKey: UZCDIFQXYCIQAK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase after 30 mins by ELISA
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 292.12, ALogP 4.16, HBA 3, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): O=c1oc(-c2ccccc2Br)nc2cccc(Cl)c12
InChIKey: WXWVDINGZQKMMS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase after 30 mins by ELISA
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 336.57, ALogP 4.27, HBA 3, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): Cc1ccccc1-c1nc2cccc(Cl)c2c(=O)o1
InChIKey: DQZSVPWWXDDJAX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase after 30 mins by ELISA
Measurement: IC50 = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 271.7, ALogP 3.82, HBA 3, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): COc1ccccc1-c1nc2cccc(Cl)c2c(=O)o1
InChIKey: JUUQBMMWWLBTLH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase after 30 mins by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 287.7, ALogP 3.52, HBA 4, HBD 0, PSA 52.33, QED 0.72
Compound (SMILES): OCC[C@H]1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: TUFFDFRXRYJTGB-QFIPXVFZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 365.52, ALogP 3.93, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): OCC[C@@H]1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: TUFFDFRXRYJTGB-JOCHJYFZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 365.52, ALogP 3.93, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
InChIKey: NYXUAFLMUQAJPS-AYGLBTBXSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1021.18
Compound (SMILES): COc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: QQWDRGLVAXVWSS-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.41, ALogP 4.32, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: MGXQKQSEWXXTPE-YCRREMRBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 285.3, ALogP 2.76, HBA 4, HBD 3, PSA 78.79, QED 0.6
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of rat xanthine oxidase
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): CN(C)c1ncnc2sc3c(c12)CCCC3
InChIKey: QMTYZDOKFYNPJL-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.34, ALogP 2.64, HBA 4, HBD 0, PSA 29.02, QED 0.76
Compound (SMILES): O=C(O)[C@@H]1CCN1
InChIKey: IADUEWIQBXOCDZ-VKHMYHEASA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 101.11, ALogP -0.57, HBA 2, HBD 2, PSA 49.33, QED 0.46
Compound (SMILES): CC1(C)CCC[C@]2(C)C3=CC4=CC(=O)C(=O)C=C4O[C@@]3(C)CC[C@@H]12
InChIKey: QLFLHSQZFRDPFM-YYWHXJBOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human N-terminal His6-tagged 5-lipoxygenase arachidonic acid by UV-vis spectrometry
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 326.44, ALogP 4.29, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccccc1
InChIKey: YAGRPHZXEPGAOZ-DHZHZOJOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 239.27, ALogP 3.04, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): CC(C)=CCC[C@@]1(C)CCC[C@]2(C)[C@H](Cc3cc(C(=O)O)ccc3O)C(C)=CC[C@@H]12
InChIKey: IIMZFSAVKIVVHG-PPKJMBTNSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human platelet N-terminal His6-tagged 12-lipoxygenase by UV-vis spectrometry
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 410.6, ALogP 7.16, HBA 2, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): C[C@@H](c1cc2ccccc2s1)N(O)C(N)=O
InChIKey: MWLSOWXNZPKENC-ZETCQYMHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human N-terminal His6-tagged 5-lipoxygenase arachidonic acid by UV-vis spectrometry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 236.3, ALogP 2.73, HBA 3, HBD 2, PSA 66.56, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: YNQKMDDGZLLKHF-SYGGZGJOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Displacement of [125I]U2 from rat urotensin 2 receptor expressed in CHO cells
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1361.57
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UHSPHALTSYXFRP-DUGSHLAESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Displacement of [125I]U2 from rat urotensin 2 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 888.09, ALogP 0.84, HBA 11, HBD 10, PSA 279.73, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: QNAVIRFMKUQHRS-DUGSHLAESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Displacement of [125I]U2 from rat urotensin 2 receptor expressed in CHO cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 857.97, ALogP -1.57, HBA 11, HBD 12, PSA 320.19, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NIAKXWGYSYBRJH-SDHOMARFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Displacement of [125I]U2 from rat urotensin 2 receptor expressed in CHO cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 536.63, ALogP 0.75, HBA 6, HBD 7, PSA 192.43, QED 0.15
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UHSPHALTSYXFRP-AWWLJPPNSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Displacement of [125I]U2 from rat urotensin 2 receptor expressed in CHO cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 888.09, ALogP 0.84, HBA 11, HBD 10, PSA 279.73, QED 0.07
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UHSPHALTSYXFRP-PCRAMSICSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Displacement of [125I]U2 from rat urotensin 2 receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 888.09, ALogP 0.84, HBA 11, HBD 10, PSA 279.73, QED 0.07
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PRZDRTMXFMEFAP-DUGSHLAESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Displacement of [125I]U2 from rat urotensin 2 receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 872.09, ALogP 1.13, HBA 10, HBD 9, PSA 259.5, QED 0.07
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HDWATWPWJNTOQQ-BGBFCPIGSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Displacement of [125I]U2 from rat urotensin 2 receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 899.11, ALogP 1.51, HBA 11, HBD 9, PSA 263.94, QED 0.07
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OGDNVDJQKDLFQU-SKGSPYGFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Displacement of [125I]U2 from rat urotensin 2 receptor expressed in CHO cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 922.15, ALogP 2.29, HBA 10, HBD 9, PSA 259.5, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1)C(=O)O
InChIKey: CAFCHMQAPSIABR-AZHSJFBFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Displacement of [125I]U2 from rat urotensin 2 receptor expressed in CHO cells
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1395.63
Compound (SMILES): O=C(c1ccc(Oc2ccc(Cl)cc2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: AHYIQKYLWZRVTE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to histamine H3 receptor in rat brain
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 385.9, ALogP 4.23, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): CC(C)N1CCCN(C(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)cn2)CC1
InChIKey: YFNWBTBLBHMBJB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 408.33, ALogP 4.74, HBA 4, HBD 0, PSA 45.67, QED 0.73
Compound (SMILES): O=C(c1ccc(Oc2ccc(Cl)cc2)cn1)N1CCCN(C2CCC2)CC1
InChIKey: VOEQTXBHEJPSGI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 385.9, ALogP 4.23, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N4CCOCC4)cc3)sc12
InChIKey: VOHBXKQITRPFQM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 482.56, ALogP 3.4, HBA 7, HBD 1, PSA 101.07, QED 0.58
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N4CCCCC4)cc3)sc12
InChIKey: UUQDXDINAPCENI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 480.59, ALogP 4.56, HBA 6, HBD 1, PSA 91.84, QED 0.56
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(-n4cccn4)cc3)sc12
InChIKey: DCTGLEXAQPOGSB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 435.51, ALogP 4.12, HBA 7, HBD 1, PSA 89.35, QED 0.49
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(-n4cnnn4)cc3)sc12
InChIKey: MUHRVLKUZLOTCU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 437.49, ALogP 2.91, HBA 9, HBD 1, PSA 115.13, QED 0.49
Compound (SMILES): CCCCCc1ccc(NC(=O)Nc2cccc3cc(-c4ccccc4C(C)C)oc23)cc1
InChIKey: ASCJIAKBYVUVNZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human P2Y1 receptor expressed in human U2OS cells by scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 440.59, ALogP 8.6, HBA 2, HBD 2, PSA 54.27, QED 0.27
Compound (SMILES): CC(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)c2o1
InChIKey: HAECLEXOCQYAGH-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human P2Y1 receptor expressed in human U2OS cells by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.56, ALogP 8.16, HBA 2, HBD 2, PSA 54.27, QED 0.35
Compound (SMILES): CCCCOc1ccc(NC(=O)Nc2cccc3cc(-c4ccccc4C(C)C)oc23)cc1
InChIKey: XGHMZNGMKKURIG-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human P2Y1 receptor expressed in human U2OS cells by scintillation counting
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 442.56, ALogP 8.05, HBA 3, HBD 2, PSA 63.5, QED 0.27
Compound (SMILES): CC(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(Cl)cc3)c2o1
InChIKey: PRDOLQMQJKHVJR-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human P2Y1 receptor expressed in human U2OS cells by scintillation counting
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 404.9, ALogP 7.52, HBA 2, HBD 2, PSA 54.27, QED 0.37
Compound (SMILES): C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: GMBQZIIUCVWOCD-WWASVFFGSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 416.65, ALogP 5.79, HBA 3, HBD 1, PSA 38.69, QED 0.54
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCOCC2)cc1
InChIKey: VNFQCEIAWZAABJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 248.33, ALogP 2.67, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCOCC1
InChIKey: UZBQYMOMBCVALW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 224.24, ALogP 1.69, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): O=C(c1ccc(Oc2cccc(Cl)c2)cn1)N1CCCN(C2CCC2)CC1
InChIKey: SWRXGMYKZKAHPS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 385.9, ALogP 4.23, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): O=C(c1ccc(Oc2ccc(F)cc2)cn1)N1CCCN(C2CCC2)CC1
InChIKey: CYZQWEFZTAKFND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to histamine H3 receptor in rat brain
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 369.44, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): O=C(c1ccc(Oc2ccccc2F)cn1)N1CCCN(C2CCC2)CC1
InChIKey: FNRRHNPFKUIWCR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 369.44, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(-n4ccnc4)cc3)sc12
InChIKey: HBQYNPRCIYIAKY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 435.51, ALogP 4.12, HBA 7, HBD 1, PSA 89.35, QED 0.49
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(CN4CCCC4=O)cc3)sc12
InChIKey: DLTPQCCVNJKPLX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 466.56, ALogP 4.05, HBA 6, HBD 1, PSA 91.84, QED 0.57
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(CN(C)S(C)(=O)=O)cc3)sc12
InChIKey: BRNRRMOSNLXPPS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 490.61, ALogP 3.32, HBA 7, HBD 1, PSA 108.91, QED 0.52
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)sc12
InChIKey: SVHRQWMVLCYEQP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.55, ALogP 3.3, HBA 7, HBD 2, PSA 117.7, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1)N1CCOCC1
InChIKey: MNKRJSJKVHUXIG-UHFFFAOYSA-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 206.25, ALogP 1.55, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)N2CCOCC2)cc1
InChIKey: DUSIRDNEFPXFKH-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.27, ALogP 1.56, HBA 3, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): O=C(c1ccc(Sc2ccc(F)cc2)cn1)N1CCCN(C2CCC2)CC1
InChIKey: POQGJGSFSIEDCM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 385.51, ALogP 4.07, HBA 4, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): O=C(c1ccc(Sc2ccccc2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: YDDDEZXNOIYYHK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 367.52, ALogP 3.93, HBA 4, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): O=C(c1ccc(Sc2ccc(F)cc2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: PEYISCLHXOPHTC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 385.51, ALogP 4.07, HBA 4, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc12
InChIKey: UNLGWYRVPNGNSX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 427.48, ALogP 3.72, HBA 7, HBD 1, PSA 97.83, QED 0.6
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C#N)cc3)sc12
InChIKey: WJTHCQYQRQIGRZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 394.46, ALogP 3.8, HBA 6, HBD 1, PSA 95.32, QED 0.71
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(S(C)(=O)=O)cc3)sc12
InChIKey: JIBPVUZCHLCLJB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 447.54, ALogP 3.33, HBA 7, HBD 1, PSA 105.67, QED 0.62
Compound (SMILES): CCN(C(C)=O)c1ccc(Cl)c2nc(NC(=O)c3ccc(F)cc3)sc12
InChIKey: KGBLJFJGFJLOTH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 391.86, ALogP 4.71, HBA 4, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): COc1ccc(N(CC(=O)N(C)C)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: QONQGZZBFPEGKF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 444.49, ALogP 3.14, HBA 6, HBD 1, PSA 91.84, QED 0.63
Compound (SMILES): NCc1ccc(-c2cn3c(-c4cn[nH]c4)cnc3cn2)cc1
InChIKey: HRKWURYEAYZSRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 by Z-lite assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 290.33, ALogP 2.25, HBA 5, HBD 2, PSA 84.89, QED 0.61
Compound (SMILES): OCc1cccc(-c2cn3c(-c4cn[nH]c4)cnc3cn2)c1
InChIKey: MXHKCCIXFDXCAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 291.31, ALogP 2.28, HBA 5, HBD 2, PSA 79.1, QED 0.61
Compound (SMILES): OCc1ccc(-c2cn3c(-c4cn[nH]c4)cnc3cn2)cc1
InChIKey: ZGXOIUFSZFXEMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 by Z-lite assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 291.31, ALogP 2.28, HBA 5, HBD 2, PSA 79.1, QED 0.61
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)cc1
InChIKey: ANZFBALHOWVGKN-GYHWCHFESA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of dehydrogenase activity of N-terminal 6His-tagged AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as inhibition of geraniol dehydrogenation in presence of saturating concentration of NADP+
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 387.4, ALogP 4.03, HBA 6, HBD 2, PSA 96.95, QED 0.55
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)c(OC)c1
InChIKey: VFTQMEMIHPBYLO-BZZOAKBMSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of dehydrogenase activity of N-terminal 6His-tagged AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as inhibition of geraniol dehydrogenation in presence of saturating concentration of NADP+
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.42, ALogP 4.04, HBA 7, HBD 2, PSA 106.18, QED 0.51
Compound (SMILES): O=C(c1cncc(Oc2ccc(F)cc2)c1)N1CCCN(C2CCC2)CC1
InChIKey: GVZVZGZLZKIFGT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 369.44, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CNC(=O)CN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12
InChIKey: DAXCTLWNTAQWQH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.46, ALogP 2.8, HBA 6, HBD 2, PSA 100.63, QED 0.63
Compound (SMILES): COc1ccc(N(CC(N)=O)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: JKXHAENXOVUHKC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 416.43, ALogP 2.53, HBA 6, HBD 2, PSA 114.62, QED 0.64
Compound (SMILES): COc1ccc(N(CC(=O)O)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: UTQKJKIHVKWBOE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 417.42, ALogP 3.13, HBA 6, HBD 2, PSA 108.83, QED 0.64
Compound (SMILES): COC(=O)CN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12
InChIKey: RCKXKZDSVASWIU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 431.45, ALogP 3.22, HBA 7, HBD 1, PSA 97.83, QED 0.6
Compound (SMILES): COCCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12
InChIKey: XNZCLYWXYVRFOT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.46, ALogP 3.7, HBA 6, HBD 1, PSA 80.76, QED 0.63
Compound (SMILES): c1ccc(-c2cnc3cnc(-c4cn[nH]c4)cn23)cc1
InChIKey: YCLNNSSAFUQKBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 261.29, ALogP 2.79, HBA 4, HBD 1, PSA 58.87, QED 0.6
Compound (SMILES): COc1ccc(OC)c(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)c1
InChIKey: ZUULNQQNTCHGJQ-BZZOAKBMSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of dehydrogenase activity of N-terminal 6His-tagged AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as inhibition of geraniol dehydrogenation in presence of saturating concentration of NADP+
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.42, ALogP 4.04, HBA 7, HBD 2, PSA 106.18, QED 0.51
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2cccc(C)n2)cc1OC
InChIKey: FLCMSIBUTPDBOT-LCUIJRPUSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of dehydrogenase activity of N-terminal 6His-tagged AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as inhibition of geraniol dehydrogenation in presence of saturating concentration of NADP+
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 431.45, ALogP 4.34, HBA 7, HBD 2, PSA 106.18, QED 0.49
Compound (SMILES): O=C1C=CCC(/C=C/c2ccccc2)O1
InChIKey: RLGHFVLWYYVMQZ-MDZDMXLPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 200.24, ALogP 2.57, HBA 2, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COCc1cccc(-c2ccccn2)n1)NC(=O)CCCCC
InChIKey: BWUHFKFXBKQXQD-WTEFMJPDSA-N
Target: Sphingomyelinase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P11889
Assay: Competitive inhibition of Bacillus cereus SMaseC assessed as inhibition constant
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 565.84, ALogP 8.34, HBA 5, HBD 2, PSA 84.34, QED 0.1
Compound (SMILES): COc1ccc(N(CCCO)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: RJTRMSNBKWKEKF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 417.46, ALogP 3.43, HBA 6, HBD 2, PSA 91.76, QED 0.61
Compound (SMILES): COc1ccc(N(CCO)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: PPUQSIDWHRUZSE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 403.44, ALogP 3.04, HBA 6, HBD 2, PSA 91.76, QED 0.66
Compound (SMILES): COc1ccc(N(C(C)=O)C(F)F)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: KUJIOLYBGGCRQG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 409.39, ALogP 4.27, HBA 5, HBD 1, PSA 71.53, QED 0.64
Compound (SMILES): COc1ccc(N(CC(F)(F)F)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: UEYWQYSHTMYHJS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 441.41, ALogP 4.61, HBA 5, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCc3ccc(Cl)nc3)cc(O)c12
InChIKey: DJPYQBQSEJWOGU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 379.8, ALogP 4.79, HBA 5, HBD 1, PSA 72.56, QED 0.52
Compound (SMILES): O=c1cc(-c2ccc(OCc3ccc(Cl)nc3)cc2)oc2cc(O)cc(O)c12
InChIKey: XUEQPCVMPXPGHK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 395.8, ALogP 4.5, HBA 6, HBD 2, PSA 92.79, QED 0.49
Compound (SMILES): COc1ccc(-c2coc3cc(OCc4ccc(Cl)nc4)ccc3c2=O)cc1
InChIKey: CBJFSNDHRCKUEV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.83, ALogP 5.1, HBA 5, HBD 0, PSA 61.56, QED 0.44
Compound (SMILES): c1ccc(-c2cnc3cnc(-c4ccncc4)cn23)cc1
InChIKey: BHSCBQOHULFWOT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta at 10 uM by mobility shift assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 272.31, ALogP 3.46, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): c1n[nH]cc1-c1cnc2ncc(-c3cn[nH]c3)n2c1
InChIKey: IWEUEANCBZFPCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 by Z-lite assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 251.25, ALogP 1.51, HBA 5, HBD 2, PSA 87.55, QED 0.56
Compound (SMILES): Cn1cc(-c2cnc3ncc(-c4cn[nH]c4)cn23)cn1
InChIKey: QVUUDSDYWXMPQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 265.28, ALogP 1.52, HBA 6, HBD 1, PSA 76.69, QED 0.6
Compound (SMILES): c1cc(-c2cnc3ncc(-c4cn[nH]c4)cn23)n[nH]1
InChIKey: MQGHHLZJAHJXPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 251.25, ALogP 1.51, HBA 5, HBD 2, PSA 87.55, QED 0.56
Compound (SMILES): COc1ccc(N(CC(C)C)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: VEVYGWIJJVCOCH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 415.49, ALogP 4.71, HBA 5, HBD 1, PSA 71.53, QED 0.63
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12
InChIKey: HHAUAECIUWZNID-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 387.44, ALogP 4.07, HBA 5, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): COc1ccc(N(C)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: NOVSCPBZVDJFFX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 373.41, ALogP 3.68, HBA 5, HBD 1, PSA 71.53, QED 0.76
Compound (SMILES): COc1ccc(NC(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: BAHHPLVRJISHAN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.38, ALogP 3.65, HBA 5, HBD 2, PSA 80.32, QED 0.75
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cc[nH]c3)sc12
InChIKey: DJACUMHEINQBQI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 358.42, ALogP 3.26, HBA 5, HBD 2, PSA 87.32, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCc4ccc(Cl)nc4)cc3o2)cc1
InChIKey: QVNWILUAFTXGTR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 393.83, ALogP 5.1, HBA 5, HBD 0, PSA 61.56, QED 0.44
Compound (SMILES): O=c1cc(-c2ccc(OCc3ccc(Cl)nc3)cc2)oc2cc(OCc3ccc(Cl)nc3)cc(O)c12
InChIKey: BATUOPVUCCEVJZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 521.36, ALogP 6.42, HBA 7, HBD 1, PSA 94.68, QED 0.25
Compound (SMILES): O=c1cc(-c2ccc(OCc3ccc(Cl)nc3)cc2)oc2cc(OCc3ccc(Cl)nc3)ccc12
InChIKey: ACEACBDHWOKIAR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 505.36, ALogP 6.71, HBA 6, HBD 0, PSA 74.45, QED 0.23
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(C)c3)sc12
InChIKey: FMPFRHFXEJRKAA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 373.44, ALogP 2.66, HBA 7, HBD 1, PSA 89.35, QED 0.74
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(C(F)(F)F)c4)c3)sc12
InChIKey: CEABWOSUDRMZCJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 517.53, ALogP 5.19, HBA 7, HBD 1, PSA 89.35, QED 0.36
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(F)c4)c3)sc12
InChIKey: PSNVIISERJCVSC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 467.53, ALogP 4.31, HBA 7, HBD 1, PSA 89.35, QED 0.44
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4ccccc4)CC[C@]3(C)CC[C@]12C
InChIKey: QVCXDBCRBHXXAD-WFVGHVPHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 540.74, ALogP 8.36, HBA 4, HBD 1, PSA 63.6, QED 0.39
Compound (SMILES): c1ccc2c(-c3cnc4cnc(-c5cn[nH]c5)cn34)c[nH]c2c1
InChIKey: ZCWUDZOATSSBCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 300.32, ALogP 3.27, HBA 4, HBD 2, PSA 74.66, QED 0.53
Compound (SMILES): O=C(CCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)NCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIKey: HLLIYIYAIMQTMY-RQTGWUMVSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of alpha-galactosidase green coffee beans
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 545.7, ALogP -1.74, HBA 9, HBD 8, PSA 183.49, QED 0.09
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3Cl)CC2)ncc1Br
InChIKey: FSWQPMBPANILIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 605.95, ALogP 4.9, HBA 8, HBD 2, PSA 134.23, QED 0.39
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C#N)cc3Cl)CC2)ncc1Br
InChIKey: ZDAFGILEEKZUGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 551.88, ALogP 6.12, HBA 7, HBD 1, PSA 97.86, QED 0.39
Compound (SMILES): Cn1c(=O)n(C2CCN(CCCn3nccc(-c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)c3=O)CC2)c2cc(Cl)ccc21
InChIKey: LWFRBSJHBRLMJP-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated invariant chain degradation in human JY B-cells assessed as accumulation of p10 fragment by Western blot analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 663.58, ALogP 5.67, HBA 8, HBD 1, PSA 94.16, QED 0.22
Compound (SMILES): Cn1c(=O)n(C2CCN(CCCn3cncc(-c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)c3=O)CC2)c2cc(Cl)ccc21
InChIKey: UUSUCXDJVSXCBL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated invariant chain degradation in human JY B-cells assessed as accumulation of p10 fragment by Western blot analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 663.58, ALogP 5.67, HBA 8, HBD 1, PSA 94.16, QED 0.22
Compound (SMILES): Cn1c(=O)n(C2CCN(CCCn3ccnc(-c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)c3=O)CC2)c2cc(Cl)ccc21
InChIKey: MNEPYBOQUOAGHK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated invariant chain degradation in human JY B-cells assessed as accumulation of p10 fragment by Western blot analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 663.58, ALogP 5.67, HBA 8, HBD 1, PSA 94.16, QED 0.22
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1ccccc1
InChIKey: BHKPHCKISVSDGV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 249.27, ALogP 3.45, HBA 3, HBD 0, PSA 39.19, QED 0.52
Compound (SMILES): O=S(=O)(Oc1cccc2cccnc12)c1ccccc1
InChIKey: AHNVDMNIJVXKML-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 285.32, ALogP 3, HBA 4, HBD 0, PSA 56.26, QED 0.69
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3Cl)CC2)ncc1Br
InChIKey: XDNJNMGRILDNGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 569.89, ALogP 5.35, HBA 7, HBD 2, PSA 117.16, QED 0.39