lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCC(O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: MIYXVMFFDAWEGG-YZLRFICZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Effective concentration against MMTV in transactivation assay in U2OS cells expressing rat GR
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.6, ALogP 6.87, HBA 3, HBD 1, PSA 38.05, QED 0.45
Compound (SMILES): COc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: OJEHHOORWJQTJV-QFIPXVFZSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09428
Assay: In vitro displacement of [3H]glibenclamide (IC50=0.61) from COS-1 cells expressing Sulfonylurea receptor 1 (SUR-1)
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 438.57, ALogP 4.83, HBA 4, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: QWMKDONQFULFHL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonistic activity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using IP3 assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 458.56, ALogP 5.34, HBA 4, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(Nc3ccccc3)c2)ccc1C(=O)NCCCN1CCCCC1
InChIKey: NTZAIBPEXMVHAW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using [125I]MCH as radioligand
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 501.63, ALogP 5.69, HBA 5, HBD 4, PSA 94.73, QED 0.27
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCC2CCOCC2)cc1
InChIKey: GFOTXOBTTSHXLY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 516.47, ALogP 7.11, HBA 5, HBD 1, PSA 67.6, QED 0.33
Compound (SMILES): CCN(CC)[C@H]1CC[C@H](NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCc2ccc3c(c2)OCO3)CC1
InChIKey: ZMXSCCKIRGCWFL-MXVIHJGJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 558.51, ALogP 6.55, HBA 6, HBD 1, PSA 76.83, QED 0.32
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)CCc1ccccc1
InChIKey: HEWIVYFAXYIWTQ-YZLRFICZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Effective concentration against MMTV in transactivation assay in U2OS cells expressing rat GR
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 416.54, ALogP 5.75, HBA 3, HBD 1, PSA 38.05, QED 0.57
Compound (SMILES): O=C(O)CC(CC1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2
InChIKey: RPMQJDIFUVQKPJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 493.6, ALogP 4.38, HBA 6, HBD 2, PSA 100.99, QED 0.53
Compound (SMILES): Cn1cncc1C(OCc1cc(=O)c(C#N)cn1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: HTFGYEUMDFBWTG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyltransferase (GGT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.91, ALogP 4.27, HBA 7, HBD 0, PSA 96.63, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: SRVLVBDYUWMIOB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 460.58, ALogP 6.36, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCC2CCCO2)cc1
InChIKey: OJRDJVLOWJDYBJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 502.44, ALogP 6.86, HBA 5, HBD 1, PSA 67.6, QED 0.35
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1cccnc1
InChIKey: ODBUGWRTYJJAGU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 430.51, ALogP 0.28, HBA 7, HBD 4, PSA 136.02, QED 0.41
Compound (SMILES): N/C(=N\Cc1ccncc1)Nc1cccc(C(=O)N2CCC(C(=O)NC(CC(=O)O)c3ccc4c(c3)OCO4)CC2)c1
InChIKey: PYQJLWQPRHUJDF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 572.62, ALogP 2.92, HBA 7, HBD 4, PSA 168.47, QED 0.22
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCOC)cc1
InChIKey: JPKSHJYZFZSUPL-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 462.38, ALogP 5.94, HBA 5, HBD 1, PSA 67.6, QED 0.43
Compound (SMILES): CCN(CC)[C@H]1CC[C@H](NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCC2OCCCO2)CC1
InChIKey: RSFWAAPPGVXXRL-IYARVYRRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 524.49, ALogP 5.73, HBA 6, HBD 1, PSA 76.83, QED 0.45
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(-c3ccccc3)cc2)ccc1C(=O)NCCCN(C)C
InChIKey: TZLKGLUKZHVRBN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using scintillation proximity assay (SPA)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 446.55, ALogP 4.69, HBA 4, HBD 3, PSA 82.7, QED 0.42
Compound (SMILES): O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cccnc1
InChIKey: VSGFRHHVICROBS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 436.56, ALogP 3.65, HBA 5, HBD 2, PSA 95.42, QED 0.66
Compound (SMILES): O=C(O)CC(c1ccc2c(c1)OCO2)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1
InChIKey: XPCUCEYCQAAQCL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 6195 nM (pChEMBL 5.210000038146973)
Descriptors: MW 465.55, ALogP 3.6, HBA 6, HBD 2, PSA 100.99, QED 0.64
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2C#CC(O)c2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: KZSBNUBNJHIROE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 458.52, ALogP 4.83, HBA 6, HBD 1, PSA 94.86, QED 0.42
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccccc3F)cc2)[C@H]1C(=O)NO
InChIKey: DIHHYKCLOAQWIB-AZUAARDMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human collagenase 3 preincubated with protein followed by addition of DNP-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(NMA)-NH2 as substrate measured every 5 mins for 1 hr by fluorescence analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 438.48, ALogP 1.81, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(OC(F)(F)F)c2)cc1
InChIKey: IGCOPNHCHHWZNH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 488.47, ALogP 5.96, HBA 6, HBD 0, PSA 83.86, QED 0.31
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC
InChIKey: PDQMROYIXJRXGV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonistic activity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using IP3 assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 488.59, ALogP 5.35, HBA 5, HBD 3, PSA 91.93, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCC2CCCCO2)cc1
InChIKey: IKTDZNQHNMEBQM-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 516.47, ALogP 7.25, HBA 5, HBD 1, PSA 67.6, QED 0.32
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(Nc3ccccc3)cc2)ccc1C(=O)NCCCN1CCCCC1
InChIKey: LTKGBSIEGYYQKT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonistic activity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using IP3 assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 501.63, ALogP 5.69, HBA 5, HBD 4, PSA 94.73, QED 0.27
Compound (SMILES): CCN(CC)[C@H]1CC[C@H](NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCN2CCCCC2=O)CC1
InChIKey: UOEDZLXKPMCJSH-WGSAOQKQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 535.52, ALogP 5.59, HBA 5, HBD 1, PSA 78.68, QED 0.45
Compound (SMILES): O=C(O)CC(c1ccc2c(c1)OCO2)C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1
InChIKey: HOXCYDQJLHZQJW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 479.58, ALogP 3.99, HBA 6, HBD 2, PSA 100.99, QED 0.59
Compound (SMILES): CCCCC(O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: GYRHSGNAVIFNKG-FQXDTITESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Effective concentration against MMTV in transactivation assay in U2OS cells expressing rat GR
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.5, ALogP 5.31, HBA 3, HBD 1, PSA 38.05, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(C(=O)O)c(OCCF)c1)c1ccccc1N1CCCCC1
InChIKey: SOUVIYRQMIWZAJ-QHCPKHFHSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09428
Assay: In vitro displacement of [3H]glibenclamide (IC50=0.61) from COS-1 cells expressing Sulfonylurea receptor 1 (SUR-1)
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 470.59, ALogP 5.17, HBA 4, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: KUCIXFHIZYSMOM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 488.47, ALogP 5.96, HBA 6, HBD 0, PSA 83.86, QED 0.31
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCC2OCCO2)cc1
InChIKey: GTVREPKLJZRLEU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 504.41, ALogP 6.05, HBA 6, HBD 1, PSA 76.83, QED 0.38
Compound (SMILES): O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cccc(F)c1
InChIKey: PSWDFAPCKFYFPG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.56, ALogP 4.4, HBA 4, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): N#Cc1ccc(Cn2cncc2CNCc2cc(=O)c(C#N)cn2-c2cccc(Cl)c2)cc1
InChIKey: PRJQZNMTCLOSFT-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Bovine geranylgeranyltransferase (GGT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.92, ALogP 3.77, HBA 7, HBD 1, PSA 99.43, QED 0.46
Compound (SMILES): COc1cccc(C(O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c1
InChIKey: RWKQYBICTNWKIC-XWYQMZBESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Effective concentration against MMTV in transactivation assay in U2OS cells expressing rat GR
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.51, ALogP 5.5, HBA 4, HBD 1, PSA 47.28, QED 0.61
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)cc1
InChIKey: RRLPKUJYAGTYEF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylgeranyl transferase type I
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 448.48, ALogP 4.79, HBA 7, HBD 0, PSA 93.09, QED 0.4
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc(O)cc1
InChIKey: GEEIYAPDFSGWDJ-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Effective concentration against MMTV in transactivation assay in U2OS cells expressing rat GR
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.49, ALogP 5.2, HBA 4, HBD 2, PSA 58.28, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC
InChIKey: BDHRZQVWBCYFMN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonistic activity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using IP3 assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 476.58, ALogP 5.2, HBA 5, HBD 3, PSA 91.93, QED 0.35
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCN2CCCCC2=O)cc1
InChIKey: RVQAINUYUARQMA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.47, ALogP 6.3, HBA 5, HBD 1, PSA 78.68, QED 0.35
Compound (SMILES): CCN(CC)[C@H]1CC[C@H](NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCC2CCCO2)CC1
InChIKey: FAGUYMQZICFBCN-GAZRBOARSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 508.49, ALogP 6.14, HBA 5, HBD 1, PSA 67.6, QED 0.44
Compound (SMILES): O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2
InChIKey: OUOJYIATFPJDBV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 2515 nM (pChEMBL 5.599999904632568)
Descriptors: MW 479.58, ALogP 3.99, HBA 6, HBD 2, PSA 100.99, QED 0.59
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)c2cccc(NC3=CCCCN3)c2)CC1)c1ccc2c(c1)OCO2
InChIKey: KJPHGQJPYFOXPD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 520.59, ALogP 3.24, HBA 7, HBD 4, PSA 129.23, QED 0.42
Compound (SMILES): Cc1ncc(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)cn1
InChIKey: LIFIBSDQAZPDID-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 451.57, ALogP 3.36, HBA 6, HBD 2, PSA 108.31, QED 0.63
Compound (SMILES): CCc1ccc2c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)nn2n1
InChIKey: CKHSBMPDVLORNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 expressed in COS cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.46, ALogP 4.17, HBA 5, HBD 0, PSA 64.33, QED 0.52
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(Cl)cc2)c1
InChIKey: UDIURFLMOKWDOM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.96, ALogP 6.24, HBA 5, HBD 0, PSA 60.07, QED 0.3
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(Cl)cc2)c(-c2ccc3c(c2)OCO3)c1
InChIKey: ZUTXLOALFTUKNW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.92, ALogP 5.57, HBA 6, HBD 0, PSA 69.3, QED 0.36
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: KYYRZMBSANSAJQ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 454.53, ALogP 6.21, HBA 5, HBD 0, PSA 74.63, QED 0.29
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cccc(Cl)c3)cc2)[C@H]1C(=O)NO
InChIKey: LOQCMKWGWBMVPA-AZUAARDMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 454.93, ALogP 2.33, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2cnc(C#N)cc2-c2cccc(Cl)c2)cc1
InChIKey: KPRLSDQQGNENQJ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 439.91, ALogP 5.11, HBA 6, HBD 0, PSA 87.52, QED 0.4
Compound (SMILES): N#Cc1ccc(OCc2cncn2Cc2ccc(C#N)c(-c3cccc4ccccc34)c2)nc1
InChIKey: UTHUXMFOXAKPJE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 441.49, ALogP 5.47, HBA 6, HBD 0, PSA 87.52, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(OC(C)C)cc1
InChIKey: LKYAZIWQMLWADO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 431.54, ALogP 5.35, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): CCOc1ccc(-c2nn3ncccc3c2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JWSYDZNIYSFRNJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 expressed in COS cells
Measurement: IC50 = 3828 nM (pChEMBL 5.420000076293945)
Descriptors: MW 394.46, ALogP 3.11, HBA 6, HBD 1, PSA 99.58, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: SVRHUWKSZKNYFQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 522.61, ALogP 5.31, HBA 6, HBD 2, PSA 92.79, QED 0.33
Compound (SMILES): COc1cc2ncnc(Nc3cc(NC(=O)c4ccccc4)c(F)cc3F)c2cc1OC
InChIKey: RDRNBLXUDTUCRQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against Epidermal growth factor receptor tyrosine kinase activity
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 436.42, ALogP 4.92, HBA 6, HBD 2, PSA 85.37, QED 0.45
Compound (SMILES): COc1cc2ncnc(Nc3cc(NC(=O)c4cccc(N5CCOCC5)c4)ccc3C)c2cc1OC
InChIKey: BLVTUXCPBJQIGY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against Epidermal growth factor receptor tyrosine kinase activity
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 499.57, ALogP 4.79, HBA 8, HBD 2, PSA 97.84, QED 0.37
Compound (SMILES): COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCCN1CCCC1
InChIKey: LGTPGGBSDIEHKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 583.69, ALogP 4.65, HBA 10, HBD 2, PSA 113.97, QED 0.27
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3ccccc3c2)cc1
InChIKey: MYXJOIPCBNSUJF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 454.53, ALogP 6.21, HBA 5, HBD 0, PSA 74.63, QED 0.29
Compound (SMILES): N#Cc1ccc(Cn2cncc2COc2ccc(Cl)cc2-c2cccc(Cl)c2)cc1
InChIKey: LJYLMJCEAKXMGD-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 434.33, ALogP 6.36, HBA 4, HBD 0, PSA 50.84, QED 0.36
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCCN(Cc2ccc(Cl)cc2)C1
InChIKey: WUTHMLMEUBCLDN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP-1 induced chemotaxis in THP-1 cells
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 453.89, ALogP 3.87, HBA 3, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc(C(F)(F)F)cc1
InChIKey: IXHMDDYKLDICMG-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Effective concentration against MMTV in transactivation assay in U2OS cells expressing rat GR
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 456.48, ALogP 6.51, HBA 3, HBD 1, PSA 38.05, QED 0.46
Compound (SMILES): Cc1ccc2c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)nn2n1
InChIKey: TYORKQCCPSQNJF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 expressed in COS cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.43, ALogP 3.91, HBA 5, HBD 0, PSA 64.33, QED 0.54
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(Cl)cc2)c1
InChIKey: XXXVGJXTPLVWOD-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.93, ALogP 5.85, HBA 5, HBD 0, PSA 60.07, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCN2CCCC2=O)cc1
InChIKey: JNHSSLPSKXEBIK-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Ability to inhibit ghrelin induced increase in intracellular [Ca2+] in CHO-K cells was determined by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 515.44, ALogP 5.91, HBA 5, HBD 1, PSA 78.68, QED 0.38
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1
InChIKey: BSTGKAROMCRBDW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 515.61, ALogP 3.49, HBA 6, HBD 3, PSA 124.52, QED 0.42
Compound (SMILES): N#Cc1ccc(OCc2cncn2Cc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: HMNKAAULLTXGJW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 440.51, ALogP 6.07, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): COc1ncc(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)c(OC)n1
InChIKey: HRJYJLGVTFNBBO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 497.6, ALogP 3.07, HBA 8, HBD 2, PSA 126.77, QED 0.51
Compound (SMILES): COc1ccccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: NFUSRQFYPZGOLU-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha release in LPS treated whole blood
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 450.51, ALogP 1.68, HBA 7, HBD 3, PSA 125.4, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nn3ncccc23)cc1
InChIKey: LRTMJWODQTZHNN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 expressed in COS cells
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 368.39, ALogP 2.85, HBA 5, HBD 1, PSA 90.35, QED 0.6
Compound (SMILES): O=C(NC1COP(=O)(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)OC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: CIACJUJNEOAQDC-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory concentration against human Microsomal triglyceride transfer protein
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 730.64, ALogP 8.53, HBA 5, HBD 2, PSA 93.73, QED 0.1
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(Cl)cc2-c2cccc(Cl)c2)cc1
InChIKey: GRFCAFHOPPJPCO-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 448.35, ALogP 6.49, HBA 4, HBD 0, PSA 50.84, QED 0.32
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NC(=O)c4ccccc4)c3)c2cc1OC
InChIKey: BLQGAUTUIVRLHZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against Epidermal growth factor receptor tyrosine kinase activity
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 400.44, ALogP 4.64, HBA 6, HBD 2, PSA 85.37, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(C(=O)NCCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: LAKDRQOGCMXZBD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonistic activity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using IP3 assay
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 549.68, ALogP 5.67, HBA 5, HBD 3, PSA 85.94, QED 0.24
Compound (SMILES): N#Cc1ccc(Cn2cncc2CNCc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: SSDLNWPTNYTTQB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 453.55, ALogP 5.78, HBA 5, HBD 1, PSA 77.43, QED 0.34
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: CWZJJBPBNGCRNL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP-1 induced chemotaxis in THP-1 cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.92, ALogP 4.12, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c(-c3ccc(OC(F)(F)F)cc3)nn3ncccc23)cc1
InChIKey: ZLBIPLGWXXVSQN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 expressed in COS cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.4, ALogP 3.61, HBA 6, HBD 1, PSA 99.58, QED 0.53
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc3ccccc23)cc1
InChIKey: LKWFZRZHGQMDEP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 454.53, ALogP 6.21, HBA 5, HBD 0, PSA 74.63, QED 0.29
Compound (SMILES): N#Cc1ccc(Cn2cncc2COc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: IHOOEJUNONOSPR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 440.51, ALogP 6.07, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): [N-]=[N+]=N
InChIKey: JUINSXZKUKVTMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against carbonic anhydrase I
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 43.03, ALogP 0.88, HBA 1, HBD 1, PSA 60.25, QED 0.24
Compound (SMILES): Cc1ccc(-c2nn3ncccc3c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: PVELFGWIUKHGEW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 expressed in COS cells
Measurement: IC50 > 19100 nM (pChEMBL 4.718999862670898)
Descriptors: MW 363.44, ALogP 3.78, HBA 5, HBD 0, PSA 64.33, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: SWSRBEFGWBCERT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 480.57, ALogP 5.54, HBA 5, HBD 2, PSA 83.56, QED 0.35
Compound (SMILES): O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccncc1
InChIKey: KTMXBAQZQLHSIQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR after 1 hr
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 389.89, ALogP 5.31, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): COc1ccc(-c2nn3ncccc3c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: ANTSWWWZZVXJCU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 expressed in COS cells
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 379.44, ALogP 3.48, HBA 6, HBD 0, PSA 73.56, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nn3nc(S(C)(=O)=O)ccc23)cc1
InChIKey: XQLBZTCUEJYJOB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 expressed in COS cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.5, ALogP 3.01, HBA 7, HBD 0, PSA 98.47, QED 0.48
Compound (SMILES): CNc1nc(NC)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: RGVNABACFYOFKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II expressed in Escherichia coli BL21
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 337.41, ALogP 0.26, HBA 8, HBD 4, PSA 134.92, QED 0.56
Compound (SMILES): COc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OC)n1
InChIKey: KMJJYNROMMKXEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II expressed in Escherichia coli BL21
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 311.32, ALogP 0.28, HBA 8, HBD 2, PSA 129.32, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(N3CCCC3)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: PHMWPKDBVRDSTN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Renilla luciferase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.6, ALogP 6.21, HBA 5, HBD 2, PSA 83.56, QED 0.29
Compound (SMILES): CC(=O)c1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: IPMDCBSNZZSZSG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.51, ALogP 5.26, HBA 6, HBD 0, PSA 91.7, QED 0.34
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)nc2)c1
InChIKey: KHSJUCKXCHDAKT-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 4.85, HBA 7, HBD 0, PSA 96.75, QED 0.36
Compound (SMILES): CCOc1ccc2c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)nn2n1
InChIKey: FRTUSDCXYHNLHG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 expressed in COS cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.46, ALogP 4, HBA 6, HBD 0, PSA 73.56, QED 0.5
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: PMJFBHPGLDCWEG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 472.47, ALogP 6.08, HBA 5, HBD 0, PSA 74.63, QED 0.33
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2OCc2ccccc2)S1
InChIKey: CAHCXHIKGCIUCO-GDNBJRDFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.36, ALogP 3.59, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NC(=O)c4ccccc4)c3F)c2cc1OC
InChIKey: OQUOTBSSEUPKNG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against Epidermal growth factor receptor tyrosine kinase activity
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 418.43, ALogP 4.78, HBA 6, HBD 2, PSA 85.37, QED 0.47
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)nc2)c(-c2ccc3c(c2)OCO3)c1
InChIKey: GJTWOVYXQPOIHN-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.47, ALogP 4.18, HBA 8, HBD 0, PSA 105.98, QED 0.42
Compound (SMILES): COc1ccc2c(-c3ccc(S(N)(=O)=O)cc3)c(-c3ccc(F)cc3)nn2n1
InChIKey: KOFMTMMWWZKHPS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 expressed in COS cells
Measurement: IC50 = 2605 nM (pChEMBL 5.579999923706055)
Descriptors: MW 398.42, ALogP 2.86, HBA 6, HBD 1, PSA 99.58, QED 0.57
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)nc2)c(-c2cccc(Cl)c2)c1
InChIKey: LFWOYECGWXQDAT-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.91, ALogP 5.11, HBA 6, HBD 0, PSA 87.52, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(Cl)n2)cc1
InChIKey: YJRCEYRKXRXPCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 348.22, ALogP 1.48, HBA 6, HBD 2, PSA 110.86, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(=O)[nH]c(=O)[nH]2)cc1
InChIKey: HYAJHLNECHQMLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II expressed in Escherichia coli BL21
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 283.27, ALogP -1.15, HBA 6, HBD 4, PSA 150.8, QED 0.56
Compound (SMILES): CCOc1ccc(-c2nn3nc(SC)ccc3c2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WQGOWYVBXVBECY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 expressed in COS cells
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 440.55, ALogP 3.83, HBA 7, HBD 1, PSA 99.58, QED 0.46
Compound (SMILES): COc1cc2ncnc(Nc3cc(NC(=O)c4ccccc4)ccc3C)c2cc1OC
InChIKey: UVUISNWETBUMTN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against Epidermal growth factor receptor tyrosine kinase activity
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 414.47, ALogP 4.95, HBA 6, HBD 2, PSA 85.37, QED 0.46
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)nc2)c1
InChIKey: JEFGVHRSOIKILD-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.49, ALogP 4.46, HBA 7, HBD 0, PSA 96.75, QED 0.41
Compound (SMILES): CNc1nc(NC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: MMNZRPLKXCXVSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II expressed in Escherichia coli BL21
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 309.36, ALogP 0.35, HBA 8, HBD 4, PSA 134.92, QED 0.62
Compound (SMILES): CNc1nc(NC)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OXGBOINQFUIZKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II expressed in Escherichia coli BL21
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 323.38, ALogP 0.21, HBA 8, HBD 4, PSA 134.92, QED 0.59
Compound (SMILES): CCOc1ccc(-c2nn3nc(S(C)(=O)=O)ccc3c2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ALTRDEMZLHEPJN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 expressed in COS cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.55, ALogP 2.51, HBA 8, HBD 1, PSA 133.72, QED 0.46
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C)c(NC(=O)c4ccccc4)c3)c2cc1OC
InChIKey: IYBAQZSLFMVGQZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against Epidermal growth factor receptor tyrosine kinase activity
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 414.47, ALogP 4.95, HBA 6, HBD 2, PSA 85.37, QED 0.46
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)nc1
InChIKey: QVFGWJZNSYEFOA-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 449.47, ALogP 4.18, HBA 8, HBD 0, PSA 105.98, QED 0.42
Compound (SMILES): COc1ccc2c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)nn2n1
InChIKey: TZIFVBRWFVXOKP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 expressed in COS cells
Measurement: IC50 > 35100 nM (pChEMBL 4.454999923706055)
Descriptors: MW 397.43, ALogP 3.61, HBA 6, HBD 0, PSA 73.56, QED 0.53
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: FYNYGUYHKZWCAU-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha release in LPS treated whole blood
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 434.51, ALogP 1.98, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)nc1
InChIKey: QBRPDAWKEDPGHC-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 439.91, ALogP 5.11, HBA 6, HBD 0, PSA 87.52, QED 0.4
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(NC(=O)c4ccccc4)c3)c2cc1OC
InChIKey: YAYKCQATWACEFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against Epidermal growth factor receptor tyrosine kinase activity
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 434.88, ALogP 5.3, HBA 6, HBD 2, PSA 85.37, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1
InChIKey: PYEFPDQFAZNXLI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of SAPK2b/p38beta
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.46, ALogP 4.27, HBA 4, HBD 3, PSA 81.67, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIKey: PUDTYTHERJACAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 320.16, ALogP 1.57, HBA 6, HBD 2, PSA 110.86, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(Cl)n2)cc1
InChIKey: HBANMLDDLMSTIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 334.19, ALogP 1.44, HBA 6, HBD 2, PSA 110.86, QED 0.88
Compound (SMILES): Cc1ccc2c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)nn2n1
InChIKey: KUIFHRZDNYUKEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 expressed in COS cells
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 363.44, ALogP 3.78, HBA 5, HBD 0, PSA 64.33, QED 0.56
Compound (SMILES): COc1ccc2c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(C)cc3)nn2n1
InChIKey: FWSYZIGOTKGGTI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 expressed in COS cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.47, ALogP 3.78, HBA 6, HBD 0, PSA 73.56, QED 0.53
Compound (SMILES): COc1cc2ncnc(Nc3cc(NC(=O)c4ccccc4)ccc3Cl)c2cc1OC
InChIKey: DXUCAMWEVMMXHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against Epidermal growth factor receptor tyrosine kinase activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 434.88, ALogP 5.3, HBA 6, HBD 2, PSA 85.37, QED 0.43
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cn2)c1
InChIKey: IGYNXVNTBCJLMY-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.49, ALogP 4.46, HBA 7, HBD 0, PSA 96.75, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(=O)[nH]c(=O)[nH]2)cc1
InChIKey: DXALOHWMJGKTBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II expressed in Escherichia coli BL21
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 297.3, ALogP -1.28, HBA 6, HBD 4, PSA 150.8, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(=O)[nH]c(=O)[nH]2)cc1
InChIKey: KWXXPQWVULHSSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II expressed in Escherichia coli BL21
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 311.32, ALogP -1.24, HBA 6, HBD 4, PSA 150.8, QED 0.54
Compound (SMILES): COc1cc2ncnc(Nc3cc(NC(=O)c4cccc(N(C)C)c4)ccc3Cl)c2cc1OC
InChIKey: CXXCKESOBLFJAE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against Epidermal growth factor receptor tyrosine kinase activity
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 477.95, ALogP 5.36, HBA 7, HBD 2, PSA 88.61, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3cccc(F)c3)nn3ncccc23)cc1
InChIKey: SLUYEFYEFFMLQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 expressed in COS cells
Measurement: IC50 = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 367.41, ALogP 3.61, HBA 5, HBD 0, PSA 64.33, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)nn3ncccc23)cc1
InChIKey: CUSHWDQBJKSQCC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human cyclooxygenase-1 expressed in COS cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.42, ALogP 3.47, HBA 5, HBD 0, PSA 64.33, QED 0.57
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIKey: SLHUHWJCKCRBLN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 512.62, ALogP 5.83, HBA 4, HBD 4, PSA 112.58, QED 0.15