lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1cccc([C@H]2CC[C@H]3CNC[C@H]32)c1
InChIKey: SFVFRPBFBCBTST-CYZMBNFOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Induction of 5HT2C receptor mediated increase in intracellular calcium concentration in HEK293 cells
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 255.28, ALogP 3.42, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Cc1nc2ccc(-c3ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N4CC[C@H](F)C4)cc3)cn2n1.O=C(O)C(F)(F)F
InChIKey: FHNSJPBSQRUIHY-PSLBYKFTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 438.51, ALogP 1.77, HBA 6, HBD 1, PSA 96.83, QED 0.66
Compound (SMILES): CCCCn1c(NC(=O)c2cccc(Cl)c2)nc2ccccc21
InChIKey: ZWBOCVDGWJCVDY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 327.82, ALogP 4.74, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): CCOc1nc(NCCc2cc(OC)ccc2OC)cc(N)c1C#N
InChIKey: FQKRCTGZAXBPRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 2.61, HBA 7, HBD 2, PSA 102.42, QED 0.76
Compound (SMILES): Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)N2CCCCC2)cc1
InChIKey: ZRZPADJCBAXTCO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ29,548 from TPalpha receptor (short isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 418.48, ALogP 3.53, HBA 6, HBD 2, PSA 121.65, QED 0.57
Compound (SMILES): COc1ccc2c(c1)-c1nnc(C)cc1C2=O
InChIKey: XSAAXKYPHJXQGS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat brain mitochondria
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 226.24, ALogP 2.01, HBA 4, HBD 0, PSA 52.08, QED 0.64
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: MDITZAGGLWOQIT-QEXYDYNRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.48, ALogP 1.12, HBA 5, HBD 1, PSA 88.64, QED 0.79
Compound (SMILES): CC(C)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIKey: DUHVRVWBKZZIJZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.37, ALogP 2.32, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HZVNKGUULBQQTM-DTXPUJKBSA-N
Target: Proteasome Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 647.85, ALogP 5.48, HBA 6, HBD 6, PSA 182.13, QED 0.07
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: QZVAWPAPHHXIMZ-ACRUOGEOSA-N
Target: Proteasome Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 521.61, ALogP 1.96, HBA 6, HBD 6, PSA 182.13, QED 0.17
Compound (SMILES): CCOc1nc(NC(=O)Cc2cccc(OC)c2)cc(N)c1C#N
InChIKey: JIVYDIADMNEKCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 326.36, ALogP 2.12, HBA 6, HBD 2, PSA 110.26, QED 0.84
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(OC)c(NC(C)=O)cc2OC)cc(N)c1C#N
InChIKey: FRHVWPRTSRQKDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 413.43, ALogP 2.09, HBA 8, HBD 3, PSA 148.59, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2ncc(NC(=O)CO)cc2Cl)CCN1c1nc2c(-c3ccc(F)cc3)cc(C(F)(F)F)cc2[nH]1
InChIKey: FEHIRMWSAFWMRU-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 562.96, ALogP 5.08, HBA 6, HBD 3, PSA 97.38, QED 0.29
Compound (SMILES): CCOc1nc(NC(=O)Cc2cccc(Cl)c2)cc(N)c1C#N
InChIKey: ICCHKYUWVDXHIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.77, ALogP 2.77, HBA 5, HBD 2, PSA 101.03, QED 0.88
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCNCC4)c3Cl)c2n1
InChIKey: QAWTWBREVZHCMM-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 551.5, ALogP 3.92, HBA 6, HBD 2, PSA 100.63, QED 0.46
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@@H]4CC[C@@H](CCC(=O)O)N4)cc3)no2)cc1
InChIKey: QEBXXPLHWMZIKW-VXKWHMMOSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from S1P2 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 5.26, HBA 5, HBD 2, PSA 88.25, QED 0.52
Compound (SMILES): O=C(O)C[C@@H]1CC[C@H](c2ccc(-c3noc(-c4ccc(C5CCCCC5)cc4)n3)cc2)N1
InChIKey: LTSLZRLZTPLAGI-XZOQPEGZSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from S1P2 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.54, ALogP 5.72, HBA 5, HBD 2, PSA 88.25, QED 0.52
Compound (SMILES): CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: PJXJLRLMXJFZPO-JXDAACMTSA-N
Target: Proteasome Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 884.08, ALogP 1.08, HBA 11, HBD 11, PSA 298.61, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O
InChIKey: RWQWKVVYXHQQLE-UMHICCRTSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P22141
Assay: Inhibition of trypsin like activity of yeast 20S proteasome
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 969.19, ALogP 3.15, HBA 11, HBD 11, PSA 309.89, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O
InChIKey: UOKLNRZYPUXLRL-BDHQDBTNSA-N
Target: Proteasome Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 997.24, ALogP 3.93, HBA 11, HBD 11, PSA 309.89, QED 0.04
Compound (SMILES): Cc1c(-c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc2ncnn12.O=C(O)C(F)(F)F
InChIKey: SIPQUNGTZISIHJ-KXGBIOHPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 438.51, ALogP 1.77, HBA 6, HBD 1, PSA 96.83, QED 0.66
Compound (SMILES): Cc1cc2nc(NC(=O)c3cccc([N+](=O)[O-])c3)[nH]c2cc1C
InChIKey: OJZKTKLFHBGDBD-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.31, ALogP 3.34, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): CCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIKey: NDPPMBKASXYIHW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.31, ALogP 3.22, HBA 5, HBD 1, PSA 90.06, QED 0.59
Compound (SMILES): CCOc1nc(NC(=O)CN(CC)CC)cc(N)c1C#N
InChIKey: LMDNBAXAXDSOMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 291.36, ALogP 1.21, HBA 6, HBD 2, PSA 104.27, QED 0.78
Compound (SMILES): COc1nc(NC(C)=O)cc(N)c1C#N
InChIKey: VPBKKYHENIEXJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 206.21, ALogP 0.5, HBA 5, HBD 2, PSA 101.03, QED 0.73
Compound (SMILES): COc1ccc(OC)c(CC(=O)Nc2cc(N)c(C#N)c(OCCO)n2)c1
InChIKey: QLCYBHBQDYLQLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 372.38, ALogP 1.1, HBA 8, HBD 3, PSA 139.72, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2n1
InChIKey: BVVLIWWUACSIDY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 416.33, ALogP 3.72, HBA 5, HBD 1, PSA 60.94, QED 0.65
Compound (SMILES): Cc1cccnc1N1CCN(c2nc3cc(C(F)(F)F)ccc3[nH]2)CC1
InChIKey: RJHPNUQYHFQVKY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 361.37, ALogP 3.61, HBA 4, HBD 1, PSA 48.05, QED 0.76
Compound (SMILES): CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ARVTVHARLYVZJW-VABKMULXSA-N
Target: Proteasome Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 549.67, ALogP 2.75, HBA 6, HBD 6, PSA 182.13, QED 0.14
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(F)cc2)CCCCC1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: ZSSCFBDEVDZJNE-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 482.51, ALogP 4.07, HBA 7, HBD 2, PSA 127.33, QED 0.44
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1C
InChIKey: XZAIEUSFPGJCSN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 421.48, ALogP 3.87, HBA 6, HBD 2, PSA 127.64, QED 0.36
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(OC)c(S(C)(=O)=O)cc2OC)cc(N)c1C#N
InChIKey: UIRLFLOVKAOFEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 434.47, ALogP 1.54, HBA 9, HBD 2, PSA 153.63, QED 0.63
Compound (SMILES): COC(=O)c1cnc(N2CCN(c3nc4c(-c5cc(F)c(F)c(F)c5)cc(C(F)(F)F)cc4[nH]3)[C@H](C)C2)c(Cl)c1
InChIKey: KDNSEVMHCTWZMI-GFCCVEGCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 583.92, ALogP 6.22, HBA 6, HBD 1, PSA 74.35, QED 0.17
Compound (SMILES): CCOc1nc(NC(=O)Cc2ccc(Cl)cc2)cc(N)c1C#N
InChIKey: CLCSSDBGIADDIH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 330.77, ALogP 2.77, HBA 5, HBD 2, PSA 101.03, QED 0.88
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCN4CCOCC4)c3Cl)c2n1
InChIKey: JDDAOYDQCGHILG-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 609.58, ALogP 4.32, HBA 7, HBD 2, PSA 109.86, QED 0.31
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=N)N)CC4)c3Cl)c2n1
InChIKey: WQRQEGNSDKOBDW-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 593.54, ALogP 3.52, HBA 6, HBD 3, PSA 141.71, QED 0.28
Compound (SMILES): O=C(O)C[C@@H]1CC[C@H](c2ccc(-c3noc(-c4ccc(C5CCCC5)cc4F)n3)cc2)N1
InChIKey: NFEFCBPHVVPEHI-SIKLNZKXSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from S1P2 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.5, ALogP 5.47, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(C)cc1
InChIKey: ZXEYXJKZEQUHBP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ29,548 from TPalpha receptor (short isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 420.49, ALogP 3.82, HBA 6, HBD 3, PSA 130.44, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)NCCc2ccccc2)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@H]2[C@H]1C(=O)OC
InChIKey: VVCJRTMMELXQLE-KTXPOFAQSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 846.29, ALogP 13.72, HBA 6, HBD 1, PSA 98.77, QED 0.03
Compound (SMILES): CN(C)CCCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIKey: XRLJSBOYBWOBDH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.41, ALogP 3.15, HBA 6, HBD 1, PSA 93.3, QED 0.51
Compound (SMILES): CCN(CC)CCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIKey: FYEFNNJKKZKDRB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 381.44, ALogP 3.54, HBA 6, HBD 1, PSA 93.3, QED 0.48
Compound (SMILES): COCCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N
InChIKey: GXSSKILQHZMJFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.41, ALogP 1.76, HBA 8, HBD 2, PSA 128.72, QED 0.62
Compound (SMILES): COc1ccc(OC)c(CC(=O)Nc2cc(N)c(C#N)c(OCCS(C)(=O)=O)n2)c1
InChIKey: TUFCSONOIRZJQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.47, ALogP 1.16, HBA 9, HBD 2, PSA 153.63, QED 0.59
Compound (SMILES): N#Cc1cccnc1N1CCN(c2nc3cc(C(F)(F)F)ccc3[nH]2)CC1
InChIKey: AUGYEICWRGGSIW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.35, ALogP 3.17, HBA 5, HBD 1, PSA 71.84, QED 0.75
Compound (SMILES): CCOC(=O)c1cccnc1N1CCN(c2nc3cc(C(F)(F)F)ccc3[nH]2)CC1
InChIKey: MLPSBSFQAIFXGB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 23780 nM (pChEMBL 4.619999885559082)
Descriptors: MW 419.41, ALogP 3.48, HBA 6, HBD 1, PSA 74.35, QED 0.65
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(N(C)C)cc2)CCCCC1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: XRIMMJTYAWYVEL-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 507.59, ALogP 4, HBA 8, HBD 2, PSA 130.57, QED 0.39
Compound (SMILES): CCC[C@H](NC(=O)Cc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: OFVTWMXKJKMHOE-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 353.38, ALogP 3.04, HBA 6, HBD 1, PSA 98.23, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(OC)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
InChIKey: OVCFMRWVQJAWDY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.52, ALogP 5.74, HBA 10, HBD 4, PSA 159.8, QED 0.2
Compound (SMILES): FC(F)(F)c1cc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2cc1Br
InChIKey: RBOPCJUWLWVANT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 494.24, ALogP 5.08, HBA 4, HBD 1, PSA 48.05, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc(-c2cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc3cc2C(F)(F)F)cc1
InChIKey: RPRXYBAWGKWROS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 559.44, ALogP 7.01, HBA 4, HBD 1, PSA 48.05, QED 0.27
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCN4CCN(C)CC4)c3Cl)c2n1
InChIKey: MSZISYOKSODETJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 622.62, ALogP 4.24, HBA 7, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCNCc4ccc(N(C)C)cc4)c3Cl)c2n1
InChIKey: RPTWRNWTHQAXPI-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 672.68, ALogP 5.85, HBA 7, HBD 3, PSA 112.66, QED 0.14
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: JFRKHSHRRULFQC-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 548.52, ALogP 4.83, HBA 8, HBD 2, PSA 136.56, QED 0.34
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)OC(C)(C)C)CCCCC1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: CMCVBOBNUPQRNQ-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 460.53, ALogP 4.02, HBA 8, HBD 2, PSA 136.56, QED 0.56
Compound (SMILES): CCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1
InChIKey: ACMVNXRJVDQYIR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ29,548 from TPalpha receptor (short isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 426.54, ALogP 3.91, HBA 6, HBD 3, PSA 130.44, QED 0.3
Compound (SMILES): O=C(Cc1ccccc1)NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1
InChIKey: BJXYQVXYNSCSFX-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.51, ALogP 5.41, HBA 3, HBD 3, PSA 78.01, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(CCc4ccccc4)c3)[nH]c2n(CCC)c1=O
InChIKey: KIQOQKNHDYBUDJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 406.49, ALogP 2.81, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIKey: QTCFYQHZJIIHBS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.42, ALogP 2.53, HBA 7, HBD 1, PSA 102.53, QED 0.51
Compound (SMILES): O=C(Nc1nc2ccccc2n1CC1CCCO1)c1cccc([N+](=O)[O-])c1
InChIKey: MDRTXGAXFNLXEX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.38, ALogP 3.38, HBA 6, HBD 1, PSA 99.29, QED 0.55
Compound (SMILES): COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1
InChIKey: NYSZJNUIVUBQMM-BQYQJAHWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): COc1cc(O)c(C(=O)[C@@H]2[C@H](CC=C(C)C)C(C)=CC[C@H]2c2ccccc2)c(O)c1
InChIKey: LYDZCXVWCFJAKQ-ZFGGDYGUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using Boc-Gly-Arg-7-amino-4-methylcoumarin as substrate preincubated for 10 mins followed by substrate addition and incubated for 60 mins by fluorescence spectroscopy assay
Measurement: IC50 = 57280 nM (pChEMBL 4.239999771118164)
Descriptors: MW 406.52, ALogP 6.01, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CC(=O)c1cnc(N2CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c(Cl)c1
InChIKey: LLBAMDKUHRHNSH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 423.83, ALogP 4.16, HBA 5, HBD 1, PSA 65.12, QED 0.64
Compound (SMILES): C[C@@H]1C[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)CNC1=O
InChIKey: BWYOFBHDLKEMKX-RDPGKOORSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] labeled substance P from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 477.42, ALogP 6.25, HBA 2, HBD 1, PSA 38.33, QED 0.53
Compound (SMILES): C[C@@H]1NC(=O)CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
InChIKey: YFKDOMJVBVEBIG-YMPJLZLPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] labeled substance P from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 477.42, ALogP 6.39, HBA 2, HBD 1, PSA 38.33, QED 0.52
Compound (SMILES): FC(F)(F)c1ccc(CNc2cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc3cc2C(F)(F)F)cc1
InChIKey: YXRZIOJHLXKSAB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 588.48, ALogP 6.95, HBA 5, HBD 2, PSA 60.08, QED 0.25
Compound (SMILES): C[C@@H]1CN(c2ncccc2Br)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIKey: XXIWXQGVLZUIOD-GFCCVEGCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 570.34, ALogP 6.54, HBA 4, HBD 1, PSA 48.05, QED 0.22
Compound (SMILES): C[C@H]1CN(c2ncccc2Br)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIKey: XXIWXQGVLZUIOD-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 570.34, ALogP 6.54, HBA 4, HBD 1, PSA 48.05, QED 0.22
Compound (SMILES): CNCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: CBOUOGWEDQDHDX-QKKDNWSVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle GPa
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 513.81, ALogP 6.91, HBA 4, HBD 2, PSA 58.56, QED 0.24
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(C(C)(C)C)o1
InChIKey: IWXHPRDVQOTEBD-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 538.57, ALogP 4.87, HBA 7, HBD 2, PSA 123.42, QED 0.44
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2cccc(OC)c2)o1
InChIKey: KMWOJLFOMSGXPY-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 588.58, ALogP 5.24, HBA 8, HBD 2, PSA 132.65, QED 0.29
Compound (SMILES): Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: YWXGCJWOIADHPX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ29,548 from TPalpha receptor (short isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 440.48, ALogP 3.83, HBA 6, HBD 3, PSA 130.44, QED 0.38
Compound (SMILES): NC(=O)c1c(NC(=O)CCc2ccccc2)sc2c1CCCC2
InChIKey: MIMDKPWTBOPMIW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 328.44, ALogP 3.3, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): COc1ccc(CCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIKey: ZZWZWOICWNQYRM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 358.46, ALogP 3.31, HBA 4, HBD 2, PSA 81.42, QED 0.83
Compound (SMILES): Clc1cccc(-c2nnnn2Cc2ccccc2)c1Cl
InChIKey: LLHYVOKTJUIONG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 305.17, ALogP 3.7, HBA 4, HBD 0, PSA 43.6, QED 0.74
Compound (SMILES): CCCc1c(-c2nc3c(=O)n(CCC)c(=O)n(CCC)c3[nH]2)cnn1-c1ccccc1
InChIKey: OIFQJLUNVXZJQR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki > 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 420.52, ALogP 3.51, HBA 7, HBD 1, PSA 90.5, QED 0.47
Compound (SMILES): C1=C(c2ccccc2)CCN(Cc2cnn(-c3ccccc3)c2)C1
InChIKey: UOKGFRGTMUWXQL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 315.42, ALogP 4.16, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): c1ccc(N2CCN(Cc3ccc(-n4cccn4)cc3)CC2)cc1
InChIKey: PKQSDHHTBMYENT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expressed in CHO cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 318.42, ALogP 3.19, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): CC(C)=CC[C@@H]1C(C)=CC[C@@H](c2ccccc2)[C@@H]1C(=O)c1c(O)cc(O)cc1O
InChIKey: AYPOOQWQTQIRFW-ZRCGQRJVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of dengue2 virus NS3 protease
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 392.5, ALogP 5.71, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): CCC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIKey: UQVLPQXANCZHLQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 252.34, ALogP 2.07, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: CDTGHLYBYSXRGU-RDOWQFMTSA-N
Target: Proteasome Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 912.14, ALogP 1.86, HBA 11, HBD 11, PSA 298.61, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O
InChIKey: WANZLOHBSCCQHB-SLAALTIPSA-N
Target: Proteasome Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 1025.29
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCC/N=C(S)/N=C1/C=CC(=C2c3ccc(O)cc3Oc3cc(O)ccc32)C(C(=O)O)=C1
InChIKey: WMUDXJRYJFJINT-NVXMSLNZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin C from rat delta opioid receptor in brain P2 synaptosomes
Measurement: Ki = 668.4 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1046.22
Compound (SMILES): C[C@@H]1C[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)CC(=O)N1C
InChIKey: SXNSKNFVWYYWIC-PUYQSQJYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] labeled substance P from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 491.45, ALogP 6.73, HBA 2, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCc4ccccc4)c3Cl)c2n1
InChIKey: WTBRFYVXUYZJFE-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 572.51, ALogP 5.8, HBA 5, HBD 2, PSA 97.39, QED 0.26
Compound (SMILES): FC(F)(F)c1cc(-c2nccs2)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: XCNFCMREGLGKMX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 498.46, ALogP 5.45, HBA 6, HBD 1, PSA 60.94, QED 0.38
Compound (SMILES): FC(F)(F)c1cc(-c2ccncc2)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: MZCNYIPYPOBMSO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 492.43, ALogP 5.38, HBA 5, HBD 1, PSA 60.94, QED 0.39
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2n(CC(C)C)c1=O
InChIKey: RGGJMTLJEXSCMP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 420.52, ALogP 3.11, HBA 7, HBD 1, PSA 90.5, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: UGQHQQHLNZVKEI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 403.45, ALogP 4.6, HBA 4, HBD 1, PSA 48.05, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: IZMSCUZURSHMPP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 415.34, ALogP 4.32, HBA 4, HBD 1, PSA 48.05, QED 0.63
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCNCc4ccccc4)c3Cl)c2n1
InChIKey: JBYLGDAZPRPUNQ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 629.61, ALogP 5.78, HBA 6, HBD 3, PSA 109.42, QED 0.16
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCNCc4ccc(F)cc4)c3Cl)c2n1
InChIKey: HAZGPFHRYIFASO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 647.6, ALogP 5.92, HBA 6, HBD 3, PSA 109.42, QED 0.16
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCNCc4ccc(C(N)=O)cc4)c3Cl)c2n1
InChIKey: UYHGBSCIOBEZLQ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 672.63, ALogP 4.88, HBA 7, HBD 4, PSA 152.51, QED 0.14
Compound (SMILES): CN(C)C(=O)CN(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
InChIKey: NPZZCGAPVJQWAY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer process of HIV1 integrase
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 411.44, ALogP 1.93, HBA 6, HBD 2, PSA 98.66, QED 0.64
Compound (SMILES): CC(=O)N(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
InChIKey: WXPPJCCGUFQJSD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer process of HIV1 integrase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 368.37, ALogP 2.39, HBA 5, HBD 2, PSA 95.42, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-c2ccccn2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: KQIDEDJHNOBDNP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-induced intracellular calcium ion increase in CHO cells expressing human TRPV1 in FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 342.32, ALogP 5.02, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): Cc1cccnc1-c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: NQMYCACQOTUGND-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-induced intracellular calcium ion increase in CHO cells expressing human TRPV1 in FLIPR assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.35, ALogP 5.33, HBA 2, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2Cc3ccccc3C2)CN1
InChIKey: HRRDDUUHRLZHKI-ULQDDVLXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 338.41, ALogP 1.02, HBA 4, HBD 1, PSA 76.44, QED 0.87
Compound (SMILES): CC1(C)N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1Cc2ccccc2C1
InChIKey: QEYHDPDDWVGRLP-KSZLIROESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 366.46, ALogP 1.8, HBA 4, HBD 1, PSA 76.44, QED 0.87
Compound (SMILES): CCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CCN(C)CC3)c(CC)c2n1
InChIKey: KTMCUMTWTVVHGC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 438.53, ALogP 3.41, HBA 9, HBD 1, PSA 106.26, QED 0.56
Compound (SMILES): CCCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CCN(CC)CC3)c(CC)c2n1
InChIKey: NYWJLHDQEMYKGW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 466.59, ALogP 4.19, HBA 9, HBD 1, PSA 106.26, QED 0.37
Compound (SMILES): C1=C(c2ccccc2)CCN(Cc2cn(-c3ccccc3)nn2)C1
InChIKey: VEDCYFFCKNISSG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 316.41, ALogP 3.56, HBA 4, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): NC(=O)c1c(NC(=O)/C=C/c2ccco2)sc2c1CCCC2
InChIKey: PGCIGBBALXNQRT-BQYQJAHWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 316.38, ALogP 2.97, HBA 4, HBD 2, PSA 85.33, QED 0.85
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2sc3c(c2C(N)=O)CCCC3)o1
InChIKey: PJEKRRQVIVVKIS-CMDGGOBGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.41, ALogP 3.28, HBA 4, HBD 2, PSA 85.33, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Nc2sccc2C(N)=O)cc1OC
InChIKey: LORRZRFBMUDPOE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 306.34, ALogP 2.12, HBA 5, HBD 2, PSA 90.65, QED 0.88
Compound (SMILES): CCCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(CCN3CCOCC3)c(CC)c2n1
InChIKey: CNCUTWNMEWCOPN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 468.56, ALogP 2.87, HBA 10, HBD 1, PSA 115.49, QED 0.35
Compound (SMILES): CCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CCNCC3)c(CC)c2n1
InChIKey: CTOSFGSGIWTKBJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 424.51, ALogP 3.07, HBA 9, HBD 2, PSA 115.05, QED 0.56
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: SKPCWOADTGRUOD-QNDRFUSQSA-N
Target: Proteasome Macropain subunit PRE2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P30656
Assay: Inhibition of chymotrypsin like activity of yeast 20S proteasome
Measurement: Ki > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 940.19, ALogP 2.64, HBA 11, HBD 11, PSA 298.61, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: FRXCNTKLYDTMQD-FUFDYEGGSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P22141
Assay: Inhibition of trypsin like activity of yeast 20S proteasome
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 968.25, ALogP 3.42, HBA 11, HBD 11, PSA 298.61, QED 0.04
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCc4ccccc4)c3Cl)c2n1
InChIKey: VZDBFGPBHQZHGQ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 586.54, ALogP 5.84, HBA 5, HBD 2, PSA 97.39, QED 0.24
Compound (SMILES): FC(F)(F)c1cc(-c2cnccn2)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: QOHJMVYILJDCMJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 493.42, ALogP 4.78, HBA 6, HBD 1, PSA 73.83, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3c4ccc(c3o2)CCc2ccc(cc2)CC4)CC1
InChIKey: FNHANZYICZUWQM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from D1 receptor of porcine striatal membrane
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 537.7, ALogP 5.66, HBA 5, HBD 1, PSA 57.95, QED 0.29
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C/C(=N\O)C(=O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIKey: YBQNDQPJEDCKNJ-IATRJBLESA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle GPa
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 483.69, ALogP 6.88, HBA 4, HBD 2, PSA 86.96, QED 0.24
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCNCc4ccoc4)c3Cl)c2n1
InChIKey: QKQSOIOSXUVBIS-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 619.57, ALogP 5.38, HBA 7, HBD 3, PSA 122.56, QED 0.17
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=N)NCCCN)CC4)c3Cl)c2n1
InChIKey: JVGAVVDDOBLMCV-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 664.66, ALogP 3.81, HBA 7, HBD 4, PSA 153.74, QED 0.15
Compound (SMILES): COc1ccccc1C(=O)CC(=O)CC(=O)C(=O)O
InChIKey: LQXNNELHXFSXQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.23, ALogP 0.88, HBA 5, HBD 1, PSA 97.74, QED 0.45
Compound (SMILES): O=C(CC(=O)C(=O)O)CC(=O)c1ccccc1OCc1ccccc1
InChIKey: SSENDTHCUOSNHU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 340.33, ALogP 2.45, HBA 5, HBD 1, PSA 97.74, QED 0.43
Compound (SMILES): O=C(CC(=O)C(=O)O)CC(=O)c1cccc(Cl)c1
InChIKey: HHYZZYYFJVKCCO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.65, ALogP 1.53, HBA 4, HBD 1, PSA 88.51, QED 0.48
Compound (SMILES): O=C(Nc1ccc(-c2ncccc2C(F)(F)F)cc1)c1ccccc1
InChIKey: ZVWJVFCCIBOKCF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-induced intracellular calcium ion increase in CHO cells expressing human TRPV1 in FLIPR assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 342.32, ALogP 5.02, HBA 2, HBD 1, PSA 41.99, QED 0.73