lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C[C@@H](CCN1CCC(CCCc2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: CAKYRGCYMHIWJD-GDLZYMKVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 539.19, ALogP 6.87, HBA 3, HBD 0, PSA 40.62, QED 0.25
Compound (SMILES): C[C@H](NCCc1cccc(Br)c1)c1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1
InChIKey: SEPRFJGTZLHOFO-INIZCTEOSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 571.4, ALogP 5.93, HBA 7, HBD 1, PSA 77.23, QED 0.25
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N2CCOCC2)c(N)c1
InChIKey: YAFBHWGXXIREII-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 314.39, ALogP 1.29, HBA 7, HBD 3, PSA 116.31, QED 0.73
Compound (SMILES): O=C(CCN1CCCCCCC1)Nc1ccc2cc3ccc(NC(=O)CCN4CCCCCCC4)cc3nc2c1
InChIKey: KGEMXWJLGMFZFH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Ability to inhibit human telomerase in a modified cell-free TRAP assay using extracts from A2780 cell line
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 543.76, ALogP 6.58, HBA 5, HBD 2, PSA 77.57, QED 0.31
Compound (SMILES): Cc1cccc(CCNC(C)c2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)c1
InChIKey: BNFDLMAILPXQNE-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 506.53, ALogP 5.47, HBA 7, HBD 1, PSA 77.23, QED 0.3
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N2CCCC2)c(N)c1
InChIKey: PEWKDPLTIKILON-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 298.39, ALogP 2.05, HBA 6, HBD 3, PSA 107.08, QED 0.75
Compound (SMILES): Cc1cccc2c(CCC(=O)O)c(SSc3[nH]c4c(C)cccc4c3CCC(=O)O)[nH]c12
InChIKey: VSGQCGRYAAEEEL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 468.6, ALogP 6.1, HBA 4, HBD 4, PSA 106.18, QED 0.22
Compound (SMILES): Cc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12
InChIKey: ZDCBPJRFIHUUTM-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 424.51, ALogP 3.89, HBA 7, HBD 1, PSA 77.23, QED 0.38
Compound (SMILES): CCCCNc1ccc(-c2c(N)nc(N)nc2CC)cc1[N+](=O)[O-]
InChIKey: SFRBAHTXVPYXJU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 330.39, ALogP 2.99, HBA 7, HBD 3, PSA 132.99, QED 0.4
Compound (SMILES): CN(C)CC1CC2c3ccccc3Oc3ccc(Cl)cc3N2O1
InChIKey: VMLLHZVDHFWOOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells using [125I]R91150 as radioligand
Measurement: IC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 330.82, ALogP 4.26, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): O=C(O)CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)O)[nH]c2ccccc12
InChIKey: WKVZBEWEEYDDMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 440.55, ALogP 5.48, HBA 4, HBD 4, PSA 106.18, QED 0.26
Compound (SMILES): COC(=O)CCCc1c(SSc2c(CCCC(=O)OC)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: IOJZVEHURUQVIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.71, ALogP 6.46, HBA 8, HBD 0, PSA 62.46, QED 0.17
Compound (SMILES): C[C@H](CS)C(=O)N[C@H](CSCc1ccccc1)C(=O)O
InChIKey: BWBMGYXXENMIJX-ZYHUDNBSSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 313.44, ALogP 2.06, HBA 4, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): CCSCC[C@@H](NC(=O)[C@H](CS)Cc1ccccc1)C(=O)O
InChIKey: ZYBMHXFQTKTNOS-UONOGXRCSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 341.5, ALogP 2.49, HBA 4, HBD 3, PSA 66.4, QED 0.45
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: XNKNPIZOMYSEGC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.38, ALogP 1.62, HBA 8, HBD 2, PSA 133.43, QED 0.63
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N2CCNCC2)c([N+](=O)[O-])c1
InChIKey: DGLCLFKOBNTETD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 343.39, ALogP 1.19, HBA 8, HBD 3, PSA 136.23, QED 0.56
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIKey: WSLMCODFIUHIDI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 302.34, ALogP 1.84, HBA 7, HBD 2, PSA 124.2, QED 0.65
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1
InChIKey: ZAIWXJILIHUSPC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 356.43, ALogP 3.52, HBA 7, HBD 3, PSA 132.99, QED 0.55
Compound (SMILES): CCCC(CS)C(=O)N[C@H](CSCC)C(=O)O
InChIKey: KSEIURSKBFNXNX-YGPZHTELSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 279.43, ALogP 1.65, HBA 4, HBD 3, PSA 66.4, QED 0.56
Compound (SMILES): CSC[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)O
InChIKey: FZRGABJCSDRJBM-VXGBXAGGSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 313.44, ALogP 1.71, HBA 4, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): O=C(N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C(CS)Cc1ccccc1
InChIKey: HBNNXGOBWORHML-SNSSHHSLSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 541.74, ALogP 6.07, HBA 4, HBD 3, PSA 66.4, QED 0.15
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CS)CCc1ccccc1)C(=O)O
InChIKey: XZJCTWVYKRGLQJ-UONOGXRCSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 341.5, ALogP 2.49, HBA 4, HBD 3, PSA 66.4, QED 0.57
Compound (SMILES): COCCOCCN(CCOC)CCC1C(=O)Nc2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIKey: CDURGSMXWOCEOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to inhibit human erythrocyte carbonic-anhydrase-II- (HCA II) catalyzed carbon dioxide hydration
Measurement: IC50 = 5.15 nM (pChEMBL 8.289999961853027)
Descriptors: MW 485.61, ALogP -0.51, HBA 10, HBD 2, PSA 154.33, QED 0.35
Compound (SMILES): COCCOCCN(CCOC)C(=O)CC1C(=O)Nc2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIKey: KCLUQLGONVCARH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to inhibit human erythrocyte carbonic-anhydrase-II- (HCA II) catalyzed carbon dioxide hydration
Measurement: IC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 499.59, ALogP -0.98, HBA 10, HBD 2, PSA 171.4, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)C1(CC1)CN2
InChIKey: MGYODXJZQNQTNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to inhibit human erythrocyte carbonic-anhydrase-II- (HCA II) catalyzed carbon dioxide hydration
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 294.38, ALogP 0.13, HBA 6, HBD 2, PSA 106.33, QED 0.77
Compound (SMILES): Cc1ccccc1N1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1
InChIKey: ASNNTFFABYDNRF-RUZDIDTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 512.12, ALogP 5.27, HBA 4, HBD 0, PSA 43.86, QED 0.39
Compound (SMILES): COCCOCCN(CCOC)CCC1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIKey: QFJNRABBMPWASC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to inhibit human erythrocyte carbonic-anhydrase-II- (HCA II) catalyzed carbon dioxide hydration
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 471.62, ALogP -0.04, HBA 10, HBD 2, PSA 137.26, QED 0.38
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N2CCNCC2)c(N)c1
InChIKey: WTONWVXPBKQIKQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 313.41, ALogP 0.86, HBA 7, HBD 4, PSA 119.11, QED 0.62
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc([N+](=O)[O-])c(N(C)Cc2ccccc2)c1
InChIKey: WGZQMEVAYVIKQK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 378.44, ALogP 3.42, HBA 7, HBD 2, PSA 124.2, QED 0.5
Compound (SMILES): O=C(CCN1CCC(O)CC1)Nc1ccc2cc3ccc(NC(=O)CCN4CCC(O)CC4)cc3nc2c1
InChIKey: NFDFBAHQPNJZMG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Ability to inhibit human telomerase in a modified cell-free TRAP assay using extracts from A2780 cell line
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 519.65, ALogP 2.96, HBA 7, HBD 4, PSA 118.03, QED 0.34
Compound (SMILES): O=C(CCN1CCCCC1CCO)Nc1ccc2cc3ccc(NC(=O)CCN4CCCCC4CCO)cc3nc2c1
InChIKey: BXFKSCDNXROMEQ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Ability to inhibit human telomerase in a modified cell-free TRAP assay using extracts from A2780 cell line
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 575.75, ALogP 4.52, HBA 7, HBD 4, PSA 118.03, QED 0.23
Compound (SMILES): Cc1ccc2c(CCC(=O)O)c(SSc3[nH]c4cc(C)ccc4c3CCC(=O)O)[nH]c2c1
InChIKey: FBTLWPVPMRFARV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 468.6, ALogP 6.1, HBA 4, HBD 4, PSA 106.18, QED 0.22
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: AKHJHGFAKBSNDF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 364.41, ALogP 3.39, HBA 7, HBD 3, PSA 132.99, QED 0.45
Compound (SMILES): O=C1CC(c2ccc(Br)cc2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1cccnc1
InChIKey: JVSFLIHZBUUABK-LQKDOSGMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 > 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 482.33, ALogP 4.45, HBA 5, HBD 1, PSA 96.57, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N(CCCCN1CCC(n3c(=O)oc4ccccc43)CC1)C2=O
InChIKey: PKNHRPIRHMNNHQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in COS-7 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 533.63, ALogP 2.26, HBA 9, HBD 0, PSA 126.97, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)C(CCO)CN2
InChIKey: SWJFJILZVWPRQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to inhibit human erythrocyte carbonic-anhydrase-II- (HCA II) catalyzed carbon dioxide hydration
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 312.39, ALogP -0.65, HBA 7, HBD 3, PSA 126.56, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CC(=O)N2
InChIKey: BPWMBDNQLXXVNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to inhibit human erythrocyte carbonic-anhydrase-II- (HCA II) catalyzed carbon dioxide hydration
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 282.32, ALogP -0.88, HBA 6, HBD 2, PSA 123.4, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)SC(CC(=O)O)C(=O)N2
InChIKey: AXDJORCIGPLOSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)
Measurement: Ki = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 308.36, ALogP 0.28, HBA 6, HBD 3, PSA 126.56, QED 0.74
Compound (SMILES): C[C@]12CCC(O)CC1=CCC1C2CC[C@]2(C)C(Cc3ccccn3)=CCC12
InChIKey: LYEZZXKWQAOTRN-KCAONXANSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.55, ALogP 5.48, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): C[C@]12CCC3c4ccc(O)cc4CCC3C1CC=C2c1cccnc1
InChIKey: SHEKPCQUIGUFBA-MJQPMCEXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 331.46, ALogP 5.34, HBA 2, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1CC=C2c1cccnc1
InChIKey: UNJQRCXVHBZVTM-UEIYRWQUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 351.53, ALogP 5.48, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): O=C1c2cc(Cl)ccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: CAQYVHKVLYTXRT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 489.98, ALogP 3.51, HBA 7, HBD 0, PSA 92.83, QED 0.49
Compound (SMILES): CN(c1ccc(N=[N+]=[N-])cc1)C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
InChIKey: ZGKLZGMAGDHXEN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 473.58, ALogP 4.4, HBA 6, HBD 2, PSA 104.93, QED 0.38
Compound (SMILES): CN(c1ccc([N+]#N)cc1)C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
InChIKey: YWQHZAFCJGFSEL-UHFFFAOYSA-O
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 459.57, ALogP 3.95, HBA 6, HBD 2, PSA 84.32, QED 0.67
Compound (SMILES): CC(c1ccc(Cl)cc1)N1CCC2(CC1)C(=O)NCN2c1ccc(N=[N+]=[N-])cc1
InChIKey: DVABHJQRZOXTRV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.91, ALogP 4.77, HBA 4, HBD 1, PSA 84.34, QED 0.45
Compound (SMILES): O=C(O)C[C@H](NC(=O)CCCCCc1ccc2c(n1)NCCC2)c1cnc2ccccc2c1
InChIKey: YBFKWPJDYFKQMV-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human alpha V beta3
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 446.55, ALogP 4.42, HBA 5, HBD 3, PSA 104.21, QED 0.4
Compound (SMILES): Cc1cccc2oc(=O)n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c12
InChIKey: JOAYDGACBFIMIA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 1019 nM (pChEMBL 5.989999771118164)
Descriptors: MW 469.56, ALogP 3.16, HBA 7, HBD 0, PSA 92.83, QED 0.52
Compound (SMILES): CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccc(OCC(=O)OC)cc1C2=O
InChIKey: IKHXETONIOBQPR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 389.39, ALogP 0.98, HBA 7, HBD 1, PSA 115.84, QED 0.66
Compound (SMILES): CC(=O)Oc1ccc([C@H]2C[C@@]23N=C(c2ccccc2)OC3=O)cc1
InChIKey: SQBOOCYVYLXNLK-VQIMIIECSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Compound was evaluated for inhibitory activity against herpes simplex type 2 protease (HSV-2 pr).
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 321.33, ALogP 2.84, HBA 5, HBD 0, PSA 64.96, QED 0.64
Compound (SMILES): COc1ccc([C@H]2C[C@@]23N=C(c2ccccc2)OC3=O)cc1
InChIKey: NFJWLBFNZOFFPU-CRAIPNDOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Compound was evaluated for inhibitory activity against herpes simplex type 2 protease (HSV-2 pr).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 293.32, ALogP 2.92, HBA 4, HBD 0, PSA 47.89, QED 0.82
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3cc(F)ccc23)CC1
InChIKey: AYGLZYIWAZBQDC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): COC(=O)CCN1C(=S)C(CCC(=O)OC)(CCC(=O)OC)c2ccccc21
InChIKey: GJMGVLXXCHTSIG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.49, ALogP 2.54, HBA 7, HBD 0, PSA 82.14, QED 0.35
Compound (SMILES): COC(=O)CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC21C
InChIKey: OEZBWLHAAKESCK-QMTMZHOHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Competitive displacement of [3H]dexamethasone from glucocorticoid receptor of rat liver cytosol
Measurement: IC50 = 5.18 nM (pChEMBL 8.289999961853027)
Descriptors: MW 525.01, ALogP 3.65, HBA 7, HBD 1, PSA 106.97, QED 0.42
Compound (SMILES): COC(=O)C[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C3
InChIKey: GDMOUZUZVPABOG-QORCZRPOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration of compound against caspase-3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 652.73, ALogP 0.91, HBA 9, HBD 4, PSA 188.28, QED 0.21
Compound (SMILES): CCNc1ccc(-c2c(N)nc(N)nc2CC)cc1N
InChIKey: ANZRWQNNAZORQQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 272.36, ALogP 1.88, HBA 6, HBD 4, PSA 115.87, QED 0.63
Compound (SMILES): CSc1ccc2c(c1)C(=O)N(CCCCN1CCC(n3c(=O)oc4ccccc43)CC1)S2(=O)=O
InChIKey: AACTUBFOGVFADC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 501.63, ALogP 3.58, HBA 8, HBD 0, PSA 92.83, QED 0.36
Compound (SMILES): O=C(O)CCNC(=O)CCCCc1ccc2c(n1)NCCC2
InChIKey: IHBLNGBIQLIMQX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human alpha V beta3
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 305.38, ALogP 1.74, HBA 4, HBD 3, PSA 91.32, QED 0.64
Compound (SMILES): O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cnc2ccccc2c1
InChIKey: DSVRSYVZAMHQET-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human integrin receptor alpha V beta3
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 432.52, ALogP 4.03, HBA 5, HBD 3, PSA 104.21, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: HZCRFCIQOSPDLO-NZUMNYOTSA-N
Target: Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCQ9
Assay: Inhibitory concentration for MAGI-3 PDZ2 domain
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 559.66, ALogP 0.84, HBA 6, HBD 7, PSA 189.72, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: DLZZZTDJZVAHQM-ISHBDNALSA-N
Target: Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCQ9
Assay: Inhibitory concentration for MAGI-3 PDZ2 domain
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 1527.66
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2)c1cnc2ccccc2c1
InChIKey: YYMWWKGGQOZSCP-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human alpha V beta3
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 475.55, ALogP 2.76, HBA 6, HBD 4, PSA 133.31, QED 0.35
Compound (SMILES): O=C1c2cc(F)ccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: RVWSEMKVGGVMFS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 473.53, ALogP 3, HBA 7, HBD 0, PSA 92.83, QED 0.51
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CCCCN1CCC(n3c(=O)oc4ccccc43)CC1)S2(=O)=O
InChIKey: VGCCDDCHXNJOMD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 485.56, ALogP 2.86, HBA 8, HBD 0, PSA 102.06, QED 0.47
Compound (SMILES): O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(F)c1
InChIKey: HTVBJLAHDXBYNO-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human alpha V beta3
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 399.47, ALogP 3.62, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc2c(c1)OCO2
InChIKey: FZBGGWKHCWPGOF-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human alpha V beta3
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 425.49, ALogP 3.21, HBA 6, HBD 3, PSA 109.78, QED 0.53
Compound (SMILES): CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccc(OC(C)=O)cc1C2=O
InChIKey: XTBKXQVYGMMINC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.36, ALogP 1.35, HBA 6, HBD 1, PSA 106.61, QED 0.55
Compound (SMILES): CC(C)Cc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIKey: CJJJMECLBKDFNH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 308.36, ALogP 4.74, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): CSCC[C@@H](NC(=O)C(CSC(C)=O)Cc1ccccc1)C(=O)N1CCOCC1
InChIKey: NJBVHQPNWBTEKF-MUMRKEEXSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 438.62, ALogP 2.22, HBA 6, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): Cc1ccc(CCNCc2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)cc1
InChIKey: AQHMVLCXVUMXCY-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 492.51, ALogP 4.91, HBA 7, HBD 1, PSA 77.23, QED 0.31
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CC[C@@H](N(C)C)C2)cc1-c1nc(O)c2c[nH]c3nncc-3c2n1
InChIKey: GUUBRMAEIBKHHA-CQSZACIVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 from human platelets
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 497.58, ALogP 2.34, HBA 9, HBD 2, PSA 137.43, QED 0.39
Compound (SMILES): CNC(=O)c1ccc2c(c1)Oc1ccccc1S2(=O)=O
InChIKey: FSVZSBWUANKCLR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 289.31, ALogP 1.98, HBA 4, HBD 1, PSA 72.47, QED 0.74
Compound (SMILES): CCCCCC/C(S)=N/C/C(S)=N/CC1C2CC[C@@H](O2)C1C/C=C/CCCC(=O)O
InChIKey: FNZKCWXEVYFTES-ACMYVRKESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity was determined from the inhibition of [3H]-SQ 29,548 binding to Thromboxane A2 receptor in human platelet membranes.
Measurement: Kd = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 454.7, ALogP 5.61, HBA 4, HBD 3, PSA 71.25, QED 0.1
Compound (SMILES): CCCCCC/C(S)=N/CC(=O)NCC1C2CCC(O2)C1C/C=C/CCCC(=O)O
InChIKey: HRDSTLFKRWABMM-FNORWQNLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity was determined from the inhibition of [3H]-SQ 29,548 binding to Thromboxane A2 receptor in human platelet membranes.
Measurement: Kd = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 438.63, ALogP 4.4, HBA 4, HBD 3, PSA 87.99, QED 0.12
Compound (SMILES): CCCOc1ccc2c(c1)C(=O)c1ccc(C(=O)NC)cc1S2(=O)=O
InChIKey: QOWWTSOEQYCKIQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 359.4, ALogP 2.21, HBA 5, HBD 1, PSA 89.54, QED 0.77
Compound (SMILES): NCCS(=O)(=O)c1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIKey: PIGVRBXVSCGJKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 359.38, ALogP 2.27, HBA 4, HBD 3, PSA 105.05, QED 0.66
Compound (SMILES): COC(=O)CCC1C(S)=Nc2ccccc21
InChIKey: UXBYTLHRGMUZFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.31, ALogP 2.7, HBA 3, HBD 1, PSA 38.66, QED 0.65
Compound (SMILES): COC(=O)CC1C(S)=Nc2ccccc21
InChIKey: HSUWGLPKYSSVBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 221.28, ALogP 2.31, HBA 3, HBD 1, PSA 38.66, QED 0.61
Compound (SMILES): CCCCCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: SNWNTDPDTKRCGC-HKBQPEDESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 593.79, ALogP 5.35, HBA 6, HBD 3, PSA 114.87, QED 0.18
Compound (SMILES): [N-]=[N+]=NC(Cn1cnc2c(O)nc(N)nc21)C(O)CO
InChIKey: HLYUQTKSZACKFO-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)
Measurement: Ki ~ 5100 nM (pChEMBL 5.291999816894531)
Descriptors: MW 280.25, ALogP -0.85, HBA 9, HBD 4, PSA 179.07, QED 0.31
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NC(C)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: MKDIUOVQPQWTBF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 378.44, ALogP 3.95, HBA 7, HBD 3, PSA 132.99, QED 0.44
Compound (SMILES): O=C(NO)c1c(F)cccc1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIKey: SMUHFCXUZGSRMF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: 50 percent inhibition of human Matrix metalloprotease-2 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 462.42, ALogP 3.2, HBA 5, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc(Cl)cc(Cl)c3n2n1
InChIKey: HBDGKFWNFDPTMC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 327.13, ALogP 2.47, HBA 7, HBD 1, PSA 89.61, QED 0.73
Compound (SMILES): CN(C)c1ccc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc1
InChIKey: SSORXAFVYSCWPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.49, ALogP 4.62, HBA 7, HBD 2, PSA 111.98, QED 0.56
Compound (SMILES): CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: MLPSDBJCWIYSEA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 301.32, ALogP 1.42, HBA 4, HBD 1, PSA 80.31, QED 0.74
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2ccc3cc(F)ccc3c2)CC1
InChIKey: OKKGMDDMZPMRPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 430.52, ALogP 4.87, HBA 3, HBD 1, PSA 55.56, QED 0.63
Compound (SMILES): NCCNc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIKey: CQCXWWWNUFQYJS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 310.33, ALogP 2.91, HBA 3, HBD 4, PSA 82.94, QED 0.6
Compound (SMILES): CC(C)(N)CNc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIKey: NAXHLQWKWRGFOK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 338.39, ALogP 3.69, HBA 3, HBD 4, PSA 82.94, QED 0.59
Compound (SMILES): O=C(N[C@H](CSCc1ccccc1)C(=O)O)[C@H](CS)Cc1ccccc1
InChIKey: QHBXTFDXKVCACS-ZWKOTPCHSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 389.54, ALogP 3.28, HBA 4, HBD 3, PSA 66.4, QED 0.55
Compound (SMILES): CCCOc1ccc2c(c1)C(=O)c1ccc(C(N)=O)cc1S2(=O)=O
InChIKey: YSKDCMSSTWVHGB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 345.38, ALogP 1.95, HBA 5, HBD 1, PSA 103.53, QED 0.78
Compound (SMILES): O=C1Nc2ccc(F)c3c(S(=O)(=O)CCO)cc(-c4ccc[nH]4)c1c23
InChIKey: CZJUVDUMFZEZIA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 360.37, ALogP 2.31, HBA 4, HBD 3, PSA 99.26, QED 0.66
Compound (SMILES): NCC[S+]([O-])c1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIKey: GDMFHZWESGTFGR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 343.38, ALogP 2.61, HBA 3, HBD 3, PSA 93.97, QED 0.64
Compound (SMILES): O=C1Nc2ccc(F)c3c(S[C@H]4CCNC4)cc(-c4ccc[nH]4)c1c23
InChIKey: UZVLKAPGUJAQCL-JTQLQIEISA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.42, ALogP 3.99, HBA 3, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): CCCN(C(=O)Nc1ccccc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: CUXOTFRTNXVNGO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 562.78, ALogP 5.89, HBA 4, HBD 1, PSA 72.96, QED 0.3
Compound (SMILES): CC(C)C(NC(=O)[C@H](C)N1CC[C@H](NC(=O)c2ccc(C(=O)N3CCOCC3)cc2)C1=O)C(=O)C(F)(F)C(F)(F)F
InChIKey: JXJUNYQWXLGQAV-SIYBWXAISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 590.55, ALogP 1.79, HBA 6, HBD 2, PSA 125.12, QED 0.42
Compound (SMILES): O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2)C(=O)c2ccccc21
InChIKey: XWWLEUCIKOWDIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 436.42, ALogP 4.55, HBA 6, HBD 2, PSA 108.74, QED 0.62
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIKey: URNFYSXQOHQAJN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: 50 percent inhibition of human Matrix metalloprotease-2 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 444.43, ALogP 3.06, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2cccc3ccc(F)cc23)CC1
InChIKey: XZGSTXKWHGPPEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.52, ALogP 4.87, HBA 3, HBD 1, PSA 55.56, QED 0.63
Compound (SMILES): O=C(N[C@H](CSCc1ccccc1)C(=O)O)[C@@H](CS)Cc1ccccc1
InChIKey: QHBXTFDXKVCACS-QZTJIDSGSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.54, ALogP 3.28, HBA 4, HBD 3, PSA 66.4, QED 0.55
Compound (SMILES): O=S1(=O)c2ccccc2Oc2cccnc21
InChIKey: KNWJXSGFQHWFDU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 233.25, ALogP 2.02, HBA 4, HBD 0, PSA 56.26, QED 0.6
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: QLNUIKIYAAUUBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.54, ALogP 4.58, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)cc1
InChIKey: OUEYTZFYYVEBDH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.57, ALogP 3.57, HBA 5, HBD 0, PSA 53.09, QED 0.59
Compound (SMILES): CCCCCCCC(=O)NCC(=O)NCC1C2CCC(O2)C1C/C=C/CCCC(=O)O
InChIKey: CAMMMXQKSHSGID-SOFGYWHQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity was determined from the inhibition of [3H]-SQ 29,548 binding to Thromboxane A2 receptor in human platelet membranes.
Measurement: Kd = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436.59, ALogP 3.57, HBA 4, HBD 3, PSA 104.73, QED 0.25
Compound (SMILES): O=C(O)c1cc(=O)c2cc(OCCCN3CCC(=C(c4ccccc4)c4ccccc4)CC3)ccc2o1
InChIKey: KUMUDHNTTQIMEP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Dissociation constant was determined against H1 receptor of guinea pig lung membranes using radioligand binding assays.
Measurement: Kd = 5.98 nM (pChEMBL 8.220000267028809)
Descriptors: MW 495.58, ALogP 5.86, HBA 5, HBD 1, PSA 79.98, QED 0.31
Compound (SMILES): C[C@H]1CNC[C@@H]1c1c[nH]cn1
InChIKey: KTEPQLOOQDLKHF-BQBZGAKWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Activity at histamine H3 receptor in guinea pig ileum
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 151.21, ALogP 0.73, HBA 2, HBD 2, PSA 40.71, QED 0.62
Compound (SMILES): CC1CCN(C(=O)C(CCCNC(=N)N)NS(=O)(=O)c2cccc3c2NC[C@H](C)C3)C(C(=O)O)C1
InChIKey: KXNPVXPOPUZYGB-YCPQDUGXSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity against bovine Thrombin
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 508.65, ALogP 0.91, HBA 6, HBD 6, PSA 177.71, QED 0.16
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc3ccc(C(=O)O)c(O)c3n2)cc1
InChIKey: OMFUJBKZZVPIIG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.36, ALogP 2.97, HBA 5, HBD 4, PSA 120.78, QED 0.55
Compound (SMILES): O=C(Nc1ccc(O)c(O)c1)Nc1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: SVORWODTHVXZJB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.31, ALogP 2.69, HBA 6, HBD 6, PSA 152.01, QED 0.31
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: XQAMVCHQGHAELT-JAFNVKOHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase in hamster lungs following 25 mg/kg pre-treatment before instillation of elastase.
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 632.63, ALogP 2.81, HBA 6, HBD 2, PSA 125.12, QED 0.38
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NC)c(N)c1
InChIKey: GXDWBHGMWOWGRF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 258.33, ALogP 1.49, HBA 6, HBD 4, PSA 115.87, QED 0.62
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(OC)cc2)c([N+](=O)[O-])c1
InChIKey: MZYVPYNSNSXNEO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 408.46, ALogP 3.42, HBA 8, HBD 2, PSA 133.43, QED 0.45
Compound (SMILES): CC(C)Nc1nc2cc(NC(=O)C(CC(N)=O)NC(=O)OCc3ccccc3)ccc2c(=O)o1
InChIKey: NHOZUFKCZWUNKZ-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 467.48, ALogP 2.12, HBA 8, HBD 4, PSA 165.65, QED 0.37
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CCC(c2cccc3ccccc23)CC1
InChIKey: HRZOOXCBXLHFRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 414.55, ALogP 4.82, HBA 3, HBD 1, PSA 55.56, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2cccc3ccccc23)CC1
InChIKey: JNYHVVZVSHDECL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 412.53, ALogP 4.73, HBA 3, HBD 1, PSA 55.56, QED 0.66
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCCN1CC=C(c2ccccc2)CC1
InChIKey: OKJRBFNMYSRTKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 418.56, ALogP 4.92, HBA 3, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCN1CC=C(c2ccccc2)CC1
InChIKey: GGWHOXVBCOIHCB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 390.51, ALogP 4.14, HBA 3, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): Cc1ccc(CC2CCN(CCC#Cc3ccc(N)cc3)CC2)cc1
InChIKey: YPBXVUBCNUFOIU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat using [3H]raclopride as radioligand
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 332.49, ALogP 4.27, HBA 2, HBD 1, PSA 29.26, QED 0.67
Compound (SMILES): Oc1[nH]cnc2c(Cc3cccnc3)cnc1-2
InChIKey: UYUIECWWPJVLGU-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 226.24, ALogP 1.6, HBA 4, HBD 2, PSA 74.69, QED 0.7