lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)s1
InChIKey: VKGQZQGDXLIZTP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 603.17, ALogP 6.67, HBA 9, HBD 2, PSA 93.21, QED 0.16
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)c(Br)c32)N1
InChIKey: ZITKTAJHKVYGTC-UTCJRWHESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 403.03, ALogP 0.83, HBA 4, HBD 4, PSA 112.37, QED 0.48
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4ccccc4c32)N1
InChIKey: SMPPSGXPGZSJCP-FLIBITNWSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 295.3, ALogP 0.46, HBA 4, HBD 4, PSA 112.37, QED 0.53
Compound (SMILES): Cn1c2c(c3sccc31)/C(=C1\NC(N)=NC1=O)CCNC2=O
InChIKey: MECNZRXYWMQHKV-TWGQIWQCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.36, ALogP 0.53, HBA 6, HBD 3, PSA 101.51, QED 0.62
Compound (SMILES): COc1ccc(Cn2c3c(c4scc(Br)c42)/C(=C2\NC(N)=NC2=O)CCNC3=O)cc1
InChIKey: XGFSWQMYCKGSOE-QINSGFPZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.38, ALogP 2.81, HBA 7, HBD 3, PSA 110.74, QED 0.48
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4ccsc4c32)N1
InChIKey: NMSIDRZRNIIGED-YVMONPNESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 301.33, ALogP 0.52, HBA 5, HBD 4, PSA 112.37, QED 0.53
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4cc(Cl)sc4c32)N1
InChIKey: UGFAPUSMNHKMNS-YWEYNIOJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 335.78, ALogP 1.17, HBA 5, HBD 4, PSA 112.37, QED 0.54
Compound (SMILES): CC/C(=C\c1ccc(N(C)C)cc1)c1cc(O)cc(O)c1
InChIKey: KWFULVIDINHCKV-NTEUORMPSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 283.37, ALogP 4.11, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC/C(=C\c1cc(OC)cc(OC)c1)c1ccc(OC)c(OC)c1
InChIKey: SRWVTGHUQSILFT-OQLLNIDSSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 328.41, ALogP 4.67, HBA 4, HBD 0, PSA 36.92, QED 0.69
Compound (SMILES): CC/C(=C\c1cc(O)cc(O)c1)c1ccc(Cl)cc1
InChIKey: IDNWAVYPSUMAQZ-KPKJPENVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 274.75, ALogP 4.7, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): CC/C(=C\c1cc(O)cc(O)c1)c1cccc(F)c1
InChIKey: XMBKCBHNFMSAEA-WUXMJOGZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 258.29, ALogP 4.19, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): CC/C(=C\c1cc(O)cc(O)c1)c1ccc2ccccc2c1
InChIKey: FTUQENJZQBJPEU-OQLLNIDSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 290.36, ALogP 5.2, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): CC/C(=C\c1cc(O)cc(O)c1)c1ccc(N(C)C)cc1
InChIKey: PJIKJYBCMUJMFB-NTEUORMPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 283.37, ALogP 4.11, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: RXIINIWPQBLXAP-PKNBQFBNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.37, ALogP 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): CCCCCCC(C)OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: YMTLMBDYYVYUMW-PKNBQFBNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.38, ALogP 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: QYVZEPLDLPYECM-XUTLUUPISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.65, ALogP 7.92, HBA 4, HBD 2, PSA 66.76, QED 0.1
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Oc1ccccc1
InChIKey: LDBPIZIYTBIRPM-VQHVLOKHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.26, ALogP 2.72, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): COc1ccc(C(NC(=O)COc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: BPJFUFKLLCAQMG-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.91, ALogP 4.89, HBA 5, HBD 2, PSA 80.68, QED 0.42
Compound (SMILES): O=C(COc1ccccc1)NC(c1ccc(Cl)cc1)c1cc(Cl)c2cccnc2c1O
InChIKey: DUVLYWRLPNUXKZ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 453.33, ALogP 5.53, HBA 4, HBD 2, PSA 71.45, QED 0.4
Compound (SMILES): O=C(COc1ccccc1)NC(c1ccc([N+](=O)[O-])cc1)c1cc(Cl)c2cccnc2c1O
InChIKey: QIYPSJBTWQBWJK-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 463.88, ALogP 4.79, HBA 6, HBD 2, PSA 114.59, QED 0.3
Compound (SMILES): O=C(COc1ccccc1)NC(c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O
InChIKey: INSYBMPTFWPKLG-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 436.87, ALogP 5.02, HBA 4, HBD 2, PSA 71.45, QED 0.45
Compound (SMILES): O=C(COCc1ccccc1)NC(c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O
InChIKey: COCPXOYEJMDHQE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 450.9, ALogP 5.16, HBA 4, HBD 2, PSA 71.45, QED 0.41
Compound (SMILES): COc1ccc(OC(=O)N(CCCCCc2coc(-c3ccc(C)cc3)n2)CC(=O)O)cc1
InChIKey: JTBSHNBPENRZHH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transactivation expressed in human HePG2 cells
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 452.51, ALogP 4.96, HBA 6, HBD 1, PSA 102.1, QED 0.41
Compound (SMILES): COc1ccc(OC(=O)N(CCCCCCc2nc(-c3ccc(C)cc3)oc2C)CC(=O)O)cc1
InChIKey: FVEHPNUUVUGNOQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transactivation expressed in human HePG2 cells
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 480.56, ALogP 5.66, HBA 6, HBD 1, PSA 102.1, QED 0.33
Compound (SMILES): COC(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2
InChIKey: HBBGZXQWDINZIA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 377.4, ALogP 3.05, HBA 5, HBD 2, PSA 93.31, QED 0.68
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2
InChIKey: WDXLEIFOYAQNAO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 433.51, ALogP 2.56, HBA 5, HBD 3, PSA 99.35, QED 0.53
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)c(OC)c1)CO2
InChIKey: YJWNASNCPVFANI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 379.42, ALogP 3.28, HBA 5, HBD 2, PSA 85.47, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OC)CO2
InChIKey: UDLJLNRWCLIJTM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 379.42, ALogP 3.28, HBA 5, HBD 2, PSA 85.47, QED 0.71
Compound (SMILES): CCCCc1c(O)c(C(=O)CC(C)C)c(O)c(C(=O)CC(C)C)c1O
InChIKey: NHXHOWQIBIUTJW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOK1 cells by fluorescence assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 350.46, ALogP 4.6, HBA 5, HBD 3, PSA 94.83, QED 0.57
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCC(F)(F)CC2)c(C)c1
InChIKey: KMJGFTATOAQJQV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 523.58, ALogP 6.42, HBA 3, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cc3ccccc3cc2NC(=O)Nc2c(Cl)cc(Cl)cc2Cl)C(=O)O)CC1
InChIKey: PGXXUARYUOJTPS-NPGVVQFXSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 562.88, ALogP 7.45, HBA 3, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H]([C@H](NC(=O)c2cc3ccccc3cc2NC(=O)Nc2c(Cl)cc(Cl)cc2Cl)C(=O)O)CC1
InChIKey: LSCFRJCNVBODAO-WEVXLUSXSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 604.96, ALogP 8.48, HBA 3, HBD 4, PSA 107.53, QED 0.23
Compound (SMILES): CCCCOC(=O)Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: JHYLDWFPNBXQGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 1173.2 nM (pChEMBL 5.929999828338623)
Descriptors: MW 473.19, ALogP 6.57, HBA 5, HBD 0, PSA 57.01, QED 0.29
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)N1CCCCC1
InChIKey: XTLDZHVEQHHQBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 168.9 nM (pChEMBL 6.769999980926514)
Descriptors: MW 484.21, ALogP 6.24, HBA 4, HBD 0, PSA 51.02, QED 0.44
Compound (SMILES): N#Cc1ccccc1-c1ccc(C(=O)N(Cc2ccccc2)CC2CCCO2)cc1
InChIKey: UBAGSUZMCMXWLJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 396.49, ALogP 5.05, HBA 3, HBD 0, PSA 53.33, QED 0.59
Compound (SMILES): O=C(c1ccc(-c2ccccc2)nc1)N(Cc1ccccc1)CC1CCCO1
InChIKey: NFRCCCDXKVLNIS-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 372.47, ALogP 4.57, HBA 3, HBD 0, PSA 42.43, QED 0.64
Compound (SMILES): COc1ccc(C)cc1-c1ccc(C(=O)N(Cc2ccccc2)CC2CCCO2)cc1
InChIKey: UPJLCXDCWKICBQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.53, ALogP 5.49, HBA 3, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): Cc1cc(F)ccc1-c1ccc(C(=O)N(CC2CC2)CC2CCCO2)cc1
InChIKey: UEQMWQDRMSYCRT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 367.46, ALogP 4.83, HBA 2, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2ncccc2C(F)(F)F)cc1)N(CC1CC1)CC1CCCO1
InChIKey: BEWWKHUWENFXDW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.43, ALogP 4.8, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): CC(=O)c1c(O)cccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VXNVOYRAYBBNPE-LPUQOGTASA-N
Target: Solute carrier family 28 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAS3
Assay: Binding affinity to human recombinant CNT3 expressed in pig PK15NTD cells assessed as [3H]uridine uptake by beta-scintillation counter
Measurement: Ki = 53860 nM (pChEMBL 4.269999980926514)
Descriptors: MW 314.29, ALogP -1.23, HBA 8, HBD 5, PSA 136.68, QED 0.44
Compound (SMILES): CC(=O)c1c(O)cc(O)cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: GFKQVLKFPJGJEP-LPUQOGTASA-N
Target: Solute carrier family 28 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAS3
Assay: Binding affinity to human recombinant CNT3 expressed in pig PK15NTD cells assessed as [3H]uridine uptake by beta-scintillation counter
Measurement: Ki = 30770 nM (pChEMBL 4.510000228881836)
Descriptors: MW 330.29, ALogP -1.52, HBA 9, HBD 6, PSA 156.91, QED 0.36
Compound (SMILES): CC(=O)c1cc(O)cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: BJVICRMXLCEIEC-RGDJUOJXSA-N
Target: Solute carrier family 28 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAS3
Assay: Binding affinity to human recombinant CNT3 expressed in pig PK15NTD cells assessed as [3H]uridine uptake by beta-scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 314.29, ALogP -1.23, HBA 8, HBD 5, PSA 136.68, QED 0.44
Compound (SMILES): CC(=O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIKey: CDXXSGIGLKUTIE-RGDJUOJXSA-N
Target: Solute carrier family 28 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAS3
Assay: Binding affinity to human recombinant CNT3 expressed in pig PK15NTD cells assessed as [3H]uridine uptake by beta-scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 314.29, ALogP -1.23, HBA 8, HBD 5, PSA 136.68, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2CCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XVEIZRPEUQSVDV-YMQHIKHWSA-N
Target: Solute carrier family 28 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAS3
Assay: Binding affinity to human recombinant CNT3 expressed in pig PK15NTD cells assessed as [3H]uridine uptake by beta-scintillation counter
Measurement: Ki = 12350 nM (pChEMBL 4.909999847412109)
Descriptors: MW 422.43, ALogP 0.16, HBA 9, HBD 7, PSA 160.07, QED 0.33
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccncc4)c(C(N)=O)s3)c2cc1OC
InChIKey: XNOBOZRCPWKBSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 410.46, ALogP 3.18, HBA 8, HBD 1, PSA 101.49, QED 0.5
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccnc(Br)c4)c(C(N)=O)s3)c2cc1OC
InChIKey: MSPPEMIGOSZQOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 489.35, ALogP 3.94, HBA 8, HBD 1, PSA 101.49, QED 0.39
Compound (SMILES): COC(=O)c1sc(-n2cnc3cc(OC)c(OC)cc32)cc1OCc1ccccc1C(F)(F)F
InChIKey: QRODFHXJGMZHTM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.48, ALogP 5.49, HBA 8, HBD 0, PSA 71.81, QED 0.32
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(=O)O)s3)c2cc1OC
InChIKey: JAMDNXUAYUHJLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.45, ALogP 5.4, HBA 7, HBD 1, PSA 82.81, QED 0.38
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(CN)cc6)ccc45)nc23)CC1
InChIKey: SAKBODKHQMFEKY-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 437.55, ALogP 3.98, HBA 5, HBD 3, PSA 89.86, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)cc1
InChIKey: KZHUDHDVXIZFPR-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 465.56, ALogP 4.48, HBA 5, HBD 3, PSA 92.94, QED 0.36
Compound (SMILES): CNc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)cc1
InChIKey: MAARHZWIPNUTPX-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 437.55, ALogP 4.57, HBA 5, HBD 3, PSA 75.87, QED 0.38
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(N(C)C)cc6)ccc45)nc23)CC1
InChIKey: IHCHJFVOAVNRQY-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 451.58, ALogP 4.59, HBA 5, HBD 2, PSA 67.08, QED 0.42
Compound (SMILES): O=C(Oc1ccccc1)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DKSBLGUZCPJSMK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716 from CB1 receptor in rat cerebellum homogenate
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.71, ALogP 6.11, HBA 5, HBD 0, PSA 57.01, QED 0.28
Compound (SMILES): O=C(OCc1ccccc1)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XZIICELFYOCPCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716 from CB1 receptor in rat cerebellum homogenate
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 458.73, ALogP 6.25, HBA 5, HBD 0, PSA 57.01, QED 0.33
Compound (SMILES): O=C(OC1CCCCC1)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: FOIJCEMVBLGORY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716 from CB1 receptor in rat cerebellum homogenate
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 450.75, ALogP 6.38, HBA 5, HBD 0, PSA 57.01, QED 0.43
Compound (SMILES): O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O
InChIKey: ZZKNRXZVGOYGJT-VKHMYHEASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cytosolic carbonic anhydrase II
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 255.12, ALogP -1.79, HBA 4, HBD 5, PSA 161.23, QED 0.35
Compound (SMILES): COc1ccc(CCCc2cc3nc(-c4ccco4)nn3c(N)n2)cc1
InChIKey: BPYGIENYELRRQQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 349.39, ALogP 3.15, HBA 7, HBD 1, PSA 91.47, QED 0.57
Compound (SMILES): COc1ccc(CN(C)c2cc3nc(-c4ccco4)nn3c(N)n2)cc1
InChIKey: YXQPLYXKTAAKSE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 350.38, ALogP 2.61, HBA 8, HBD 1, PSA 94.71, QED 0.59
Compound (SMILES): COc1ccc(CCCN(C)c2cc3nc(-c4ccco4)nn3c(N)n2)cc1
InChIKey: WVJKOONXHGNBES-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 378.44, ALogP 3.04, HBA 8, HBD 1, PSA 94.71, QED 0.53
Compound (SMILES): CN(CCc1ccc(F)cc1)c1cc2nc(-c3ccco3)nn2c(N)n1
InChIKey: XTCCFIPHLQWJJQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 352.37, ALogP 2.78, HBA 7, HBD 1, PSA 85.48, QED 0.59
Compound (SMILES): CCN(CCc1ccc(F)cc1)c1cc2nc(-c3ccco3)nn2c(N)n1
InChIKey: ROCACWRRIUHWHQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.4, ALogP 3.17, HBA 7, HBD 1, PSA 85.48, QED 0.56
Compound (SMILES): C/C(=C\c1ccc(C(F)(F)F)cc1)c1ccc(O)c(O)c1
InChIKey: CDTWKWWISKGXNM-CSKARUKUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 294.27, ALogP 4.68, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): CN(Cc1ccccn1)C(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: OFLBRKJKSKQKCC-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 429.52, ALogP 3.47, HBA 7, HBD 2, PSA 121.45, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Oc1ccc2ccccc2c1
InChIKey: GONMLSWFZFPACZ-UXBLZVDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.32, ALogP 3.87, HBA 4, HBD 2, PSA 66.76, QED 0.33
Compound (SMILES): CC1(C)C2CCC1(C)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C2
InChIKey: NOYGOWYVUFENNY-FNORWQNLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.4, ALogP 3.87, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc([N+](=O)[O-])c1O
InChIKey: PQFQIWNHGCVXIB-NSCUHMNNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.18, ALogP 1.41, HBA 5, HBD 2, PSA 109.9, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccccc2)cc([N+](=O)[O-])c1O
InChIKey: JGOASRYRODSPST-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.34, ALogP 3.11, HBA 6, HBD 1, PSA 98.9, QED 0.36
Compound (SMILES): COc1cc(/C=C/C(=O)OC2CC3CCC2(C)C3(C)C)cc([N+](=O)[O-])c1O
InChIKey: AYUUUJGKWUWJBU-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.42, ALogP 4.08, HBA 6, HBD 1, PSA 98.9, QED 0.36
Compound (SMILES): O=C(COc1ccccc1)NC(c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O
InChIKey: LBWKSAOORAPGFH-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 463.88, ALogP 4.79, HBA 6, HBD 2, PSA 114.59, QED 0.3
Compound (SMILES): O=C(COc1ccccc1)NC(c1ccccc1F)c1cc(Cl)c2cccnc2c1O
InChIKey: HQJSTRJMOYWSMG-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 436.87, ALogP 5.02, HBA 4, HBD 2, PSA 71.45, QED 0.45
Compound (SMILES): Cc1ccccc1C(NC(=O)COc1ccccc1)c1cc(Cl)c2cccnc2c1O
InChIKey: AICCFEAVYLIUQM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 432.91, ALogP 5.19, HBA 4, HBD 2, PSA 71.45, QED 0.44
Compound (SMILES): O=C(COc1ccccc1)NC(c1ccccc1C(F)(F)F)c1cc(Cl)c2cccnc2c1O
InChIKey: VBSRQSPMXGMAKT-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 486.88, ALogP 5.9, HBA 4, HBD 2, PSA 71.45, QED 0.36
Compound (SMILES): Cc1ccc(-c2nc(CCCCO/N=C(\CCC(=O)O)c3ccccc3)c(C)o2)cc1
InChIKey: JPMQKHBVHHYHGO-SLEBQGDGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transactivation expressed in human HePG2 cells
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 420.51, ALogP 5.57, HBA 5, HBD 1, PSA 84.92, QED 0.25
Compound (SMILES): Cc1ccc(-c2nc(CCCCCO/N=C(/CCC(=O)O)c3ccccc3)c(C)o2)cc1
InChIKey: JCVHOVLJKALOTA-COOPMVRXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transactivation expressed in human HePG2 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.54, ALogP 5.96, HBA 5, HBD 1, PSA 84.92, QED 0.22
Compound (SMILES): Cc1ccc(-c2nc(CCCCCCO/N=C(/CCC(=O)O)c3ccccc3)c(C)o2)cc1
InChIKey: HZYBYFSJVXEDOK-GNVQSUKOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transactivation expressed in human HePG2 cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 448.56, ALogP 6.35, HBA 5, HBD 1, PSA 84.92, QED 0.19
Compound (SMILES): Cc1ccc(-c2nc(COc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)cc1
InChIKey: WUKYFNNLDRLESQ-KJDSRRNHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha expressed in human HepG2 cells assessed as induction of receptor transactivation by reporter gene assay relative to control
Measurement: EC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 437.49, ALogP 4.54, HBA 6, HBD 1, PSA 91.02, QED 0.58
Compound (SMILES): COc1cc(NC(=O)C2COc3ccccc3C2)ccc1-c1cn[nH]c1
InChIKey: ALCYEYMJMMRBQL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 349.39, ALogP 3.28, HBA 4, HBD 2, PSA 76.24, QED 0.76
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2C1
InChIKey: QLZFYUKSSDMEHA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 349.39, ALogP 3.28, HBA 4, HBD 2, PSA 76.24, QED 0.76
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1F)C1COc2ccccc2C1
InChIKey: HVJWOVNRCTWQQV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 337.35, ALogP 3.41, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): O=C(Nc1cc(F)c(-c2cn[nH]c2)c(F)c1)C1COc2ccccc2C1
InChIKey: VYWFLGVPKXPOKG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human S6K1 using KKRNRTLTK peptide substrate by radiometric assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 355.34, ALogP 3.54, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): COc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)C1COc2ccccc2C1
InChIKey: KFWHAIAFFYRAAT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.38, ALogP 3.41, HBA 4, HBD 2, PSA 76.24, QED 0.74
Compound (SMILES): Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)n[nH]c1=O
InChIKey: KIZKDBLDDHZHRV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase by scintillation counting assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.79, ALogP 4, HBA 5, HBD 1, PSA 102.56, QED 0.72
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCOCC2)c(C)c1
InChIKey: FILJYSXRNCVZKZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 489.57, ALogP 5.02, HBA 4, HBD 4, PSA 116.76, QED 0.39
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(=O)O)C2CCC(=O)CC2)c(C)c1
InChIKey: LDMYDNLCENLSDU-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.58, ALogP 5.35, HBA 4, HBD 4, PSA 124.6, QED 0.36
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@H]2CCCC(=O)C2)c(C)c1
InChIKey: MOUYIWPAGWNTNV-LVXARBLLSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 501.58, ALogP 5.35, HBA 4, HBD 4, PSA 124.6, QED 0.36
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1
InChIKey: RTOCYQSEVYHQOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 506.22, ALogP 6.54, HBA 4, HBD 1, PSA 59.81, QED 0.32
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1
InChIKey: VDWFFVHQYPMHCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 203.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 471.78, ALogP 5.89, HBA 4, HBD 1, PSA 59.81, QED 0.38
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NC1CCCCC1
InChIKey: PNCMLEMYFUUUDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 144.4 nM (pChEMBL 6.840000152587891)
Descriptors: MW 498.24, ALogP 6.67, HBA 4, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1F
InChIKey: HWSYITIGXJIHQZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 524.21, ALogP 6.68, HBA 4, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): O=C(c1ccc(-c2ccccc2C(F)(F)F)nc1)N(CC1CC1)CC1CCCO1
InChIKey: RJIKYRXZEMHRSZ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 404.43, ALogP 4.8, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): COc1ccc(C)cc1-c1ccc(C(=O)N(CC2CC2)CC2CCCO2)cc1
InChIKey: RGOSEYIJURSATN-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.5, ALogP 4.7, HBA 3, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CCCCS(=O)(=O)N(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C(=O)O)cn1
InChIKey: CIDVOOAPBDZJDX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at RXRalpha expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.6, ALogP 5.4, HBA 4, HBD 1, PSA 87.57, QED 0.62
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(N(c3ccc(C(=O)O)cn3)S(=O)(=O)c3ccccc3)ccc21
InChIKey: MZFSVQPALHYXNW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at RXRalpha expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.59, ALogP 5.66, HBA 4, HBD 1, PSA 87.57, QED 0.53
Compound (SMILES): Oc1ccc(CCCc2c(O)cc(O)cc2O)cc1
InChIKey: QTRGEOYAVGDPSC-UHFFFAOYSA-N
Target: Solute carrier family 28 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAS3
Assay: Binding affinity to human recombinant CNT3 expressed in pig PK15NTD cells assessed as [3H]uridine uptake by beta-scintillation counter
Measurement: Ki = 30020 nM (pChEMBL 4.519999980926514)
Descriptors: MW 260.29, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.68
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIKey: VJTZQYXICDNCMU-UNWHFORBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as effect on C100Flag substrate cleavage
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 791.99, ALogP 6.39, HBA 8, HBD 4, PSA 160.13, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12
InChIKey: ZZGIOVGHNKXQNY-GONVLDQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as effect on C100Flag substrate cleavage
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1088.43
Compound (SMILES): C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O
InChIKey: VCWLZDVWHQVAJU-NEPJUHHUSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of Sprague-Dawley rat liver fatty acid synthase
Measurement: IC50 = 15530 nM (pChEMBL 4.809999942779541)
Descriptors: MW 254.33, ALogP 2.92, HBA 3, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): CCCCCC[C@H]1SC(=O)c2ccccc2[C@@H]1C(=O)O
InChIKey: LNZILVFVSDLPMP-KGLIPLIRSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of Sprague-Dawley rat liver fatty acid synthase
Measurement: IC50 = 36730 nM (pChEMBL 4.429999828338623)
Descriptors: MW 292.4, ALogP 4.08, HBA 3, HBD 1, PSA 54.37, QED 0.8
Compound (SMILES): CCCCCCC[C@H]1SC(=O)c2ccccc2[C@@H]1C(=O)O
InChIKey: DUQSRNYCNYAEAE-CABCVRRESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of Sprague-Dawley rat liver fatty acid synthase
Measurement: IC50 = 26860 nM (pChEMBL 4.570000171661377)
Descriptors: MW 306.43, ALogP 4.47, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): CCCCCCCC[C@H]1SC(=O)c2ccccc2[C@@H]1C(=O)O
InChIKey: VOFUNXSVMNTEOA-CVEARBPZSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of Sprague-Dawley rat liver fatty acid synthase
Measurement: IC50 = 12320 nM (pChEMBL 4.909999847412109)
Descriptors: MW 320.45, ALogP 4.86, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): CCCCCCCCCC1SC(=O)c2ccccc2[C@@H]1C(=O)O
InChIKey: AENRMKZXNUAWTM-DJNXLDHESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of Sprague-Dawley rat liver fatty acid synthase
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 334.48, ALogP 5.25, HBA 3, HBD 1, PSA 54.37, QED 0.63
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(-c4nnn[nH]4)s3)c2cc1OC
InChIKey: UFVFOXCVVIBWKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 502.48, ALogP 4.88, HBA 9, HBD 1, PSA 99.97, QED 0.34
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=S)s3)c2cc1OC
InChIKey: ILMBJKKVPWRVCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 493.53, ALogP 5.34, HBA 7, HBD 1, PSA 71.53, QED 0.35
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(C)=O)s3)c2cc1OC
InChIKey: JFNQBWFEGWHHDQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 476.48, ALogP 5.9, HBA 7, HBD 0, PSA 62.58, QED 0.31
Compound (SMILES): COc1cc(N)ccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1
InChIKey: XONAFDRMWJEXGF-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 453.55, ALogP 4.12, HBA 6, HBD 3, PSA 99.09, QED 0.35
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(C(=O)O)cc6)ccc45)nc23)CC1
InChIKey: XFHXEJDPACITOO-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 452.52, ALogP 4.22, HBA 5, HBD 3, PSA 101.14, QED 0.38
Compound (SMILES): CC(=O)c1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)cc1
InChIKey: RYPZLFZFYMAFNB-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 450.55, ALogP 4.73, HBA 5, HBD 2, PSA 80.91, QED 0.39
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(C(N)=O)cc6)ccc45)nc23)CC1
InChIKey: BIERPNNEUDTEFK-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 451.53, ALogP 3.62, HBA 5, HBD 3, PSA 106.93, QED 0.39
Compound (SMILES): Nc1nc(OCCN2CCN(c3ccc(F)cc3F)CC2)cc2nc(-c3ccco3)nn12
InChIKey: PCMOYYLIFWTHMQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.44, ALogP 2.45, HBA 9, HBD 1, PSA 97.95, QED 0.49
Compound (SMILES): COCCOc1ccc(N2CCN(CCOc3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1
InChIKey: DGVJNXSWZDSPKV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 479.54, ALogP 2.19, HBA 11, HBD 1, PSA 116.41, QED 0.34
Compound (SMILES): Nc1nc(SCCN2CCN(c3ccc(F)cc3F)CC2)cc2nc(-c3ccco3)nn12
InChIKey: LYXDJHZUOCYFAP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 457.51, ALogP 3.16, HBA 9, HBD 1, PSA 88.72, QED 0.35
Compound (SMILES): COCCOc1ccc(N2CCN(CCSc3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1
InChIKey: JAAZMFLAXXMDNB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 495.61, ALogP 2.91, HBA 11, HBD 1, PSA 107.18, QED 0.2
Compound (SMILES): NC(=O)c1noc([C@@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: ARJCBSRIPGJMAD-NSHDSACASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 324.38, ALogP 1.9, HBA 6, HBD 3, PSA 131.34, QED 0.49
Compound (SMILES): CNC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: OIXMXOATOMTGIL-GFCCVEGCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 338.41, ALogP 2.16, HBA 6, HBD 3, PSA 117.35, QED 0.49
Compound (SMILES): CCCNC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: IALSBWBRIDYNGC-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 366.46, ALogP 2.94, HBA 6, HBD 3, PSA 117.35, QED 0.43
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1)OCCc1ccccc1
InChIKey: WIKOXWOZNIRBTH-VOTSOKGWSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 15 mins by chromatographic analysis
Measurement: IC50 = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 329.31, ALogP 2.81, HBA 6, HBD 2, PSA 109.9, QED 0.28
Compound (SMILES): CC1(C)C2CCC1(C)C(OC(=O)/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1)C2
InChIKey: AAMHKUSHZPJSMY-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.39, ALogP 3.78, HBA 6, HBD 2, PSA 109.9, QED 0.28
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(Cl)c1O
InChIKey: JPBRRRVTXWVBIF-NSCUHMNNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.63, ALogP 2.15, HBA 3, HBD 2, PSA 66.76, QED 0.78
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccccc2)cc(Cl)c1O
InChIKey: SILXDQNQGJPDTM-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.78, ALogP 3.85, HBA 4, HBD 1, PSA 55.76, QED 0.64
Compound (SMILES): COc1cc(/C=C/C(=O)OC2CC3CCC2(C)C3(C)C)cc(Cl)c1O
InChIKey: ARPHTRQCUAXYGU-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.87, ALogP 4.83, HBA 4, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): O=C(COc1ccccc1)NC(c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O
InChIKey: WWYHGNBGETZJPI-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 453.33, ALogP 5.53, HBA 4, HBD 2, PSA 71.45, QED 0.4
Compound (SMILES): O=C(COc1ccccc1)NC(c1ccccc1[N+](=O)[O-])c1cc(Cl)c2cccnc2c1O
InChIKey: SCOSGHHZRROAJY-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 463.88, ALogP 4.79, HBA 6, HBD 2, PSA 114.59, QED 0.3
Compound (SMILES): N#Cc1ccccc1C(NC(=O)COc1ccccc1)c1cc(Cl)c2cccnc2c1O
InChIKey: SSFHDASIYWLNDS-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 443.89, ALogP 4.75, HBA 5, HBD 2, PSA 95.24, QED 0.45