lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(Cn2nnnc2-c2cccc3ncccc23)cc1
InChIKey: XJVQQGZQGTYURA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.33, ALogP 2.94, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCCO)c1cccc([N+](=O)[O-])c1
InChIKey: VBIYDORVDCFKHM-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.34, ALogP 2.58, HBA 6, HBD 2, PSA 110.29, QED 0.53
Compound (SMILES): CCCCOc1nc(NC(C)=O)cc(N)c1C#N
InChIKey: BOEQDOKWKLSDFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 248.29, ALogP 1.67, HBA 5, HBD 2, PSA 101.03, QED 0.77
Compound (SMILES): CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: LPLVUJXQOOQHMX-QWBHMCJMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse liver microsome 11betaHSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 822.94, ALogP 2.25, HBA 13, HBD 8, PSA 267.04, QED 0.17
Compound (SMILES): Cc1cccc(Nc2ncnc3ccc(N(C)C(=O)N(CCCl)N=O)cc23)c1
InChIKey: NFRDLORGBPIOJT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase
Measurement: IC50 = 1139 nM (pChEMBL 5.940000057220459)
Descriptors: MW 398.85, ALogP 4.46, HBA 6, HBD 1, PSA 90.79, QED 0.38
Compound (SMILES): CN(C(=O)N(CCCl)N=O)c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: GBANDHWBCXOTHA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 419.27, ALogP 4.81, HBA 6, HBD 1, PSA 90.79, QED 0.35
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)Nc4ccccc4)c3Cl)c2n1
InChIKey: AAZRDMWGEYBJDY-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 558.49, ALogP 6.12, HBA 5, HBD 2, PSA 97.39, QED 0.27
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCN=C(N)N)c3Cl)c2n1
InChIKey: WCNOAGVLEPKEGH-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 567.5, ALogP 2.88, HBA 6, HBD 4, PSA 161.79, QED 0.17
Compound (SMILES): FC(F)(F)c1ccc2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)n(Cc3ccccc3)c2c1
InChIKey: LCODEYMRFPTFAC-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 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 505.47, ALogP 5.84, HBA 5, HBD 0, PSA 37.19, QED 0.33
Compound (SMILES): CC[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1c1nc2cc(C(F)(F)F)ccc2[nH]1
InChIKey: OORQUPFVDYRXIS-CYBMUJFWSA-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 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 443.39, ALogP 5.1, HBA 4, HBD 1, PSA 48.05, QED 0.57
Compound (SMILES): CCC[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1c1nc2cc(C(F)(F)F)ccc2[nH]1
InChIKey: LSCYYFXIEWHCPN-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 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 457.42, ALogP 5.49, HBA 4, HBD 1, PSA 48.05, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1OC
InChIKey: OBTRHSACGAHRDM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 374.46, ALogP 3.39, HBA 5, HBD 2, PSA 90.65, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCCC3)cc1OC
InChIKey: AZEUXKDDOTYWFE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.49, ALogP 3.78, HBA 5, HBD 2, PSA 90.65, QED 0.82
Compound (SMILES): FC(F)(F)c1cc(Br)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: VMJVHFCACDSBJP-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 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 494.24, ALogP 5.08, HBA 4, HBD 1, PSA 48.05, QED 0.51
Compound (SMILES): C[C@@H]1CN(c2ncc(Br)cc2Cl)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIKey: JFKZAACOMOMDJO-LLVKDONJSA-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 604.78, ALogP 7.19, HBA 4, HBD 1, PSA 48.05, QED 0.2
Compound (SMILES): CN(C(=O)C(N)=O)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
InChIKey: FFQXHGFOMWLFGH-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.37, ALogP 0.85, HBA 6, HBD 3, PSA 138.51, QED 0.56
Compound (SMILES): CN(C(=O)C(=O)N1CCCCC1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
InChIKey: KTUFVWDQHQCUNQ-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 465.49, ALogP 2.38, HBA 6, HBD 2, PSA 115.73, QED 0.57
Compound (SMILES): CN(C)C(=O)C(=O)N(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
InChIKey: DKMXWAOCNKDQMT-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.42, ALogP 1.46, HBA 6, HBD 2, PSA 115.73, QED 0.61
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(C(C)C)o1
InChIKey: BIEDNGLUYFVOFK-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 524.54, ALogP 4.69, HBA 7, HBD 2, PSA 123.42, QED 0.43
Compound (SMILES): Cc1cccnc1-c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: MKXNDOBTTLYFNU-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 356.35, ALogP 5.33, HBA 2, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): FC(F)(F)c1ccc(-c2nc3cc(-c4ncccc4C(F)(F)F)ccc3[nH]2)cc1
InChIKey: VWNQXJULVBPFAX-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 407.32, ALogP 6.33, HBA 2, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): c1ccc(Cn2nnnc2-c2cccc3cccnc23)cc1
InChIKey: RXTNTKSLBZAYRF-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.33, ALogP 2.94, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): O=C(O)CCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIKey: GOILCBMXEPABQZ-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 354.32, ALogP 2.67, HBA 6, HBD 2, PSA 127.36, QED 0.52
Compound (SMILES): O=C(O)C[C@@H]1CC[C@H](c2ccc(-c3noc(-c4ccc(C5CCCC5)c(F)c4)n3)cc2)N1
InChIKey: GNLKZOCFPXHKNV-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): O=C(Cc1c(F)cccc1F)NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1
InChIKey: UYZXSPCHXNYNGU-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 469.49, ALogP 5.69, HBA 3, HBD 3, PSA 78.01, QED 0.3
Compound (SMILES): CC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIKey: XBUTVRGGAPLSNZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 238.31, ALogP 1.68, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): CN(C(=O)N(CCCl)N=O)c1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: ZLJXNOJTRKIARN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 cell line after 24 hrs
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 463.72, ALogP 4.91, HBA 6, HBD 1, PSA 90.79, QED 0.32
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCN=C(N)N)c3Cl)c2n1
InChIKey: GBZMLFUXZSCUPR-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 581.53, ALogP 3.27, HBA 6, HBD 4, PSA 161.79, QED 0.15
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc1
InChIKey: XAEWSDMNYPRTQM-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 547.55, ALogP 7.29, HBA 4, HBD 1, PSA 48.05, QED 0.27
Compound (SMILES): CC(O)c1cnc(N2CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c(Cl)c1
InChIKey: DQGYMDLWMZMJJV-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 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 425.84, ALogP 4.01, HBA 5, HBD 2, PSA 68.28, QED 0.66
Compound (SMILES): OCc1cnc(N2CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c(Cl)c1
InChIKey: SOPLFOMSEVSBPO-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 411.81, ALogP 3.45, HBA 5, HBD 2, PSA 68.28, QED 0.69
Compound (SMILES): CCC[C@H](NC(=O)CCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: MJWAQGWWWAVZBT-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 367.41, ALogP 3.43, HBA 6, HBD 1, PSA 98.23, QED 0.58
Compound (SMILES): CCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: WRMKMRQOTNABKR-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 369.38, ALogP 3.61, HBA 7, HBD 1, PSA 107.46, QED 0.6
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccccc4Cl)c3)[nH]c2n(CCC)c1=O
InChIKey: ARWUBYOBJLESLG-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 426.91, ALogP 3.27, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cccc(Cl)c4)c3)[nH]c2n(CCC)c1=O
InChIKey: BHVNIIMPUODVIW-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 426.91, ALogP 3.27, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): O=C(CC(=O)C(=O)O)CC(=O)c1ccccc1
InChIKey: KGFHTAYAXQMJGU-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 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 234.21, ALogP 0.87, HBA 4, HBD 1, PSA 88.51, QED 0.45
Compound (SMILES): O=C(CC(=O)C(=O)O)CC(=O)c1ccccc1F
InChIKey: ODTYWXMRFLCEFZ-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 252.2, ALogP 1.01, HBA 4, HBD 1, PSA 88.51, QED 0.46
Compound (SMILES): O=C(CC(=O)C(=O)O)CC(=O)c1ccccc1C(F)(F)F
InChIKey: ZIZYGZFXOSALJQ-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 302.2, ALogP 1.89, HBA 4, HBD 1, PSA 88.51, QED 0.49
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2ccccc2)o1
InChIKey: IVMAUBHAANPYCK-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 558.56, ALogP 5.24, HBA 7, HBD 2, PSA 123.42, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3cc(-c4ncccc4C(F)(F)F)ccc3[nH]2)cc1
InChIKey: CZXZLJJJPXAZQU-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 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 395.43, ALogP 6.61, HBA 2, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCC(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIKey: PWSMDEUHKJXBGS-XNVYCXACSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle GPa
Measurement: IC50 = 62600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 514.75, ALogP 6.78, HBA 4, HBD 2, PSA 83.83, QED 0.32
Compound (SMILES): O=C(O)C[C@@H]1CC[C@H](c2ccc(-c3noc(-c4ccc([C@H]5CCC(F)(F)C5)cc4)n3)cc2)N1
InChIKey: YARHFBRDYSZBIN-PCCBWWKXSA-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 453.49, ALogP 5.57, HBA 5, HBD 2, PSA 88.25, QED 0.51
Compound (SMILES): NC(=O)c1c(NC(=O)/C=C/c2ccccc2)sc2c1CCCC2
InChIKey: RJQQPJXOPSFATK-ZHACJKMWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 326.42, ALogP 3.38, HBA 3, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIKey: VLLBWVYPRXIQAU-DHZHZOJOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.45, ALogP 3.39, HBA 4, HBD 2, PSA 81.42, QED 0.81
Compound (SMILES): CCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CCN(CC)CC3)c(CC)c2n1
InChIKey: JBKAWRUOQITIIW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.56, ALogP 3.8, HBA 9, HBD 1, PSA 106.26, QED 0.51
Compound (SMILES): CCc1c2nc(-c3cc(C(C)=O)cnc3OCC(C)C)nc(O)c2nn1C1CN(C)C1
InChIKey: RGQBMDVLKYPCTO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 424.51, ALogP 2.88, HBA 9, HBD 1, PSA 106.26, QED 0.58
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NC4CCNCC4)c3Cl)c2n1
InChIKey: RTMKEWQYEOAKOS-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 565.52, ALogP 4.35, HBA 6, HBD 3, PSA 109.42, QED 0.37
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: YVMJIVBGYVCKRV-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 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 491.44, ALogP 5.99, HBA 4, HBD 1, PSA 48.05, QED 0.36
Compound (SMILES): FC(F)(F)c1cc(-c2cccs2)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: WQGRXFDLFXNGAX-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 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 497.47, ALogP 6.05, HBA 5, HBD 1, PSA 48.05, QED 0.35
Compound (SMILES): CCC[C@H](NC(=O)OCC(C)C)C(=O)c1nnc(-c2ccco2)o1
InChIKey: QSFFAUMRNCREGS-NSHDSACASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 335.36, ALogP 3.06, HBA 7, HBD 1, PSA 107.46, QED 0.74
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CC(C)C)NCC(F)(F)F)C(=O)c1nnc(-c2ccco2)o1
InChIKey: LDQAOERTIHJZOI-STQMWFEESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 430.43, ALogP 3.36, HBA 7, HBD 2, PSA 110.26, QED 0.53
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccc(F)c(F)c4)c3)[nH]c2n(CCC)c1=O
InChIKey: PFFIRNYRICYMOH-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 428.44, ALogP 2.9, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cccc(Cl)c4F)c3)[nH]c2n(CCC)c1=O
InChIKey: GIBLVHBJGYMTSZ-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 444.9, ALogP 3.41, HBA 7, HBD 1, PSA 90.5, QED 0.47
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2n(CC(C)C)c1=O
InChIKey: JFDKUGGNCNTTKG-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 = 990 nM (pChEMBL 6)
Descriptors: MW 438.51, ALogP 3.25, HBA 7, HBD 1, PSA 90.5, QED 0.48
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCN4CCOCC4)c3Cl)c2n1
InChIKey: WDKHVWLDUSHCTB-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 595.55, ALogP 3.93, HBA 7, HBD 2, PSA 109.86, QED 0.37
Compound (SMILES): O=C(/C=C(\O)C(=O)O)CCc1ccccc1Cl
InChIKey: BZAMJOXWDKTWGB-XFFZJAGNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 254.67, ALogP 2.37, HBA 3, HBD 2, PSA 74.6, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc3cc(-c4ncccc4C(F)(F)F)ccc3[nH]2)cc1
InChIKey: GNJRIIPXLQFRMY-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 353.35, ALogP 5.62, HBA 2, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): Fc1ccc(-c2nc3cc(-c4ncccc4C(F)(F)F)ccc3[nH]2)cc1
InChIKey: RQCUNKDQCPGPAX-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 357.31, ALogP 5.45, HBA 2, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCCNCCC4)c3Cl)c2n1
InChIKey: DVUCSKRABMDWDA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 579.55, ALogP 4.7, HBA 6, HBD 2, PSA 100.63, QED 0.42
Compound (SMILES): Oc1c2c(nn1-c1ccc(C(F)(F)F)cc1)NC(c1ncccc1C(F)(F)F)CC2
InChIKey: AOKAGHIHXNUEDC-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 428.34, ALogP 5.11, HBA 5, HBD 2, PSA 62.97, QED 0.56
Compound (SMILES): CCCCCCCCCCCCC(=O)/C=C1\[C@H](O)[C@@H](C(=O)OC)[C@H](CC)N1CCc1ccccc1
InChIKey: MZAPQJSUWNFJNE-CNEOBQFESA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 485.71, ALogP 6.24, HBA 5, HBD 1, PSA 66.84, QED 0.16
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: LOJYQMFIIJVETK-WDSKDSINSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Activation of human PEPT1 expressed in MDCK cells
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 274.28, ALogP -2.59, HBA 5, HBD 5, PSA 178.6, QED 0.31
Compound (SMILES): Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: SILRUCMXYIKULW-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 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 406.46, ALogP 3.43, HBA 6, HBD 3, PSA 130.44, QED 0.51
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIKey: OXRQJASUBSIORM-FMIVXFBMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 368.5, ALogP 4.5, HBA 3, HBD 2, PSA 72.19, QED 0.76
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC
InChIKey: JYCSUZZTVRYVRO-CSKARUKUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 386.47, ALogP 3.39, HBA 5, HBD 2, PSA 90.65, QED 0.74
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCC4CCNCC4)c3Cl)c2n1
InChIKey: AGMPLVXUBKEAQK-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 579.55, ALogP 4.6, HBA 6, HBD 3, PSA 109.42, QED 0.34
Compound (SMILES): CCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(Cc3nccn3C)c(CC)c2n1
InChIKey: SKPWBUIUFSHXIX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 435.49, ALogP 2.93, HBA 10, HBD 1, PSA 120.84, QED 0.42
Compound (SMILES): CCCOc1ncc(C(C)=O)cc1-c1nc(=O)c2nn(C3CNC3)c(CC)c2[nH]1
InChIKey: PWCLUNHENZTLTR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 396.45, ALogP 1.88, HBA 8, HBD 2, PSA 114.79, QED 0.59
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)CN(C)C1=O
InChIKey: MIPMPJNHZAYWQS-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 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 491.45, ALogP 6.59, HBA 2, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): C[C@@H](O[C@H]1CCC(=O)N(C)[C@@H](C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VVDKIQHOQWYCMD-INEOQGJTSA-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 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 491.45, ALogP 6.73, HBA 2, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cccc(C)c4F)c3)[nH]c2n(CCC)c1=O
InChIKey: OPFGSHJNMXTVDA-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 424.48, ALogP 3.07, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2n(CC(C)C)c1=O
InChIKey: PTIXDWKOEDXQSV-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 488.51, ALogP 4.13, HBA 7, HBD 1, PSA 90.5, QED 0.42
Compound (SMILES): COC(=O)/C1=C/c2c([nH]c3ccccc23)/C(C(=O)OC)=C\c2c1[nH]c1ccccc21
InChIKey: PVWALMHWUOWPPA-HCOJNGAVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 398.42, ALogP 4.39, HBA 4, HBD 2, PSA 84.18, QED 0.49
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2ccc(C(F)(F)F)cc2)o1
InChIKey: QKFIBTRJEFARQH-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 626.55, ALogP 6.25, HBA 7, HBD 2, PSA 123.42, QED 0.2
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: TYUNJJSHOCWVMW-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 626.55, ALogP 6.25, HBA 7, HBD 2, PSA 123.42, QED 0.2
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCNCc4ccccn4)c3Cl)c2n1
InChIKey: QCJSFOHJUMDOLY-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 630.6, ALogP 5.18, HBA 7, HBD 3, PSA 122.31, QED 0.17
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCCNCC4)c3Cl)c2n1
InChIKey: GHQRAUZTCJOECF-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 565.52, ALogP 4.31, HBA 6, HBD 2, PSA 100.63, QED 0.44
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(CC)o1
InChIKey: QFXNURNWJUSIOB-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 510.51, ALogP 4.13, HBA 7, HBD 2, PSA 123.42, QED 0.46
Compound (SMILES): CCCCCCCCCCCCC(=O)/C=C1\[C@H](O)[C@@H](C(=O)OC)[C@H](CC)N1Cc1ccccc1
InChIKey: QHOWTIFZDFDLPJ-IFTQAFPYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.68, ALogP 6.19, HBA 5, HBD 1, PSA 66.84, QED 0.18
Compound (SMILES): CCCCCCCCCCCCC(=O)/C=C1\[C@@H](O)[C@@H](C(=O)OC)[C@H](CC)N1Cc1ccccc1
InChIKey: QHOWTIFZDFDLPJ-RTYZTCJOSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 471.68, ALogP 6.19, HBA 5, HBD 1, PSA 66.84, QED 0.18
Compound (SMILES): CCCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1
InChIKey: GHTUFXSMIMCXKN-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 440.57, ALogP 4.3, HBA 6, HBD 3, PSA 130.44, QED 0.27
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: NVGBPTNZLWRQSY-UWVGGRQHSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63424
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing LLC-PK1 cells
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 274.36, ALogP -0.86, HBA 5, HBD 5, PSA 144.46, QED 0.31
Compound (SMILES): O=C(Cc1ccccc1)NCCCNCCCCNCCCNC(=O)Cc1ccccc1
InChIKey: GWILOLFSRJJVCU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei TryR assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 438.62, ALogP 2.44, HBA 4, HBD 4, PSA 82.26, QED 0.29
Compound (SMILES): CCN1CCN(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)C(=O)C1=O
InChIKey: NJLOOHYIZKBYNA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 437.43, ALogP 1.6, HBA 6, HBD 2, PSA 115.73, QED 0.59
Compound (SMILES): CCCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(Cc3ccccn3)c(CCC)c2n1
InChIKey: IQOUMUUIJXJPMR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 460.54, ALogP 4.37, HBA 9, HBD 1, PSA 115.91, QED 0.27
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCN4CCCCC4)c3Cl)c2n1
InChIKey: RMTHOYRNQSAXCC-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 593.58, ALogP 5.09, HBA 6, HBD 2, PSA 100.63, QED 0.34
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccccc2C1
InChIKey: XPBPXSHSZZUSRN-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 313.4, ALogP 1.13, HBA 3, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(F)c2F)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIKey: DHFUVVTYPXJZAP-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 503.64, ALogP 5.18, HBA 3, HBD 1, PSA 35.58, QED 0.45
Compound (SMILES): Cc1cccc(C)c1Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)NC(C)(C)C
InChIKey: NHHSZFFUNUCPFW-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 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 420.49, ALogP 3.74, HBA 6, HBD 3, PSA 130.44, QED 0.5
Compound (SMILES): COCCNC(=O)C(C)(C)NS(=O)(=O)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1Cl
InChIKey: MDJHPUZDWHVSFR-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 540.47, ALogP 4.25, HBA 6, HBD 2, PSA 106.62, QED 0.37
Compound (SMILES): COCCCNC(=O)C(C)(C)NS(=O)(=O)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1Cl
InChIKey: HRKDSQVJCSBPBG-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 554.5, ALogP 4.64, HBA 6, HBD 2, PSA 106.62, QED 0.33
Compound (SMILES): O=C1/C(=C/c2ccccc2F)CNC/C1=C\c1ccccc1F
InChIKey: NIVYQYSNRUIFIF-KAVGSWPWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of recombinant MAPKAPK2 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.33, ALogP 3.6, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CN(C(=O)C(=O)N1CCCC1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
InChIKey: ISRHJGSNKKPDDC-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 451.46, ALogP 1.99, HBA 6, HBD 2, PSA 115.73, QED 0.59
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(OC)o1
InChIKey: YODJPZCMOLJXNN-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 512.49, ALogP 3.58, HBA 8, HBD 2, PSA 132.65, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1
InChIKey: LQFBBQGGUZWVSL-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 423.45, ALogP 2.07, HBA 6, HBD 2, PSA 98.66, QED 0.67
Compound (SMILES): C[C@@H]1C[C@H]2CNC[C@H]2N1c1nccc(C(F)(F)F)n1
InChIKey: BHZWUADTFGRRTH-HRDYMLBCSA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 272.27, ALogP 1.68, HBA 4, HBD 1, PSA 41.05, QED 0.84
Compound (SMILES): C[C@H]1C[C@H]2CNC[C@H]2N1c1nccc(C(F)(F)F)n1
InChIKey: BHZWUADTFGRRTH-XHNCKOQMSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 272.27, ALogP 1.68, HBA 4, HBD 1, PSA 41.05, QED 0.84
Compound (SMILES): FC(F)(F)c1cccc(N2CC[C@H]3CNC[C@H]32)c1
InChIKey: ZEFKXSVTCBAESN-JOYOIKCWSA-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 256.27, ALogP 2.5, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3nccn3n2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: UNYJVWZXEKKEFY-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(F)c([N+](=O)[O-])c1
InChIKey: ICASVCJRPSILAG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 300.25, ALogP 2.86, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1[N+](=O)[O-]
InChIKey: SZWAPTJADRLHDC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 296.29, ALogP 3.03, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): CCCCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIKey: UVOHNMMLLOESON-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 338.37, ALogP 4, HBA 5, HBD 1, PSA 90.06, QED 0.54
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)[nH]c(=O)c2nn1Cc1ccccn1
InChIKey: QDPNAMRLQRQPMR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 582.69, ALogP 1.54, HBA 11, HBD 1, PSA 148.43, QED 0.26
Compound (SMILES): O=C(NCCc1ccccc1)[C@@H]1CN[C@H](C(=O)N2CCCC2)C1
InChIKey: AHACAAIJLXKRGT-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 2587 nM (pChEMBL 5.590000152587891)
Descriptors: MW 315.42, ALogP 0.95, HBA 3, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(N3CCN(c4ncncc4Cl)CC3)nc2c1
InChIKey: RAIKWNSIBLSTAE-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 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.78, ALogP 3.35, HBA 5, HBD 1, PSA 60.94, QED 0.74
Compound (SMILES): C[C@@H]1CN(c2ncc(N)cc2Cl)CCN1c1nc2c(-c3ccc(F)cc3)cc(C(F)(F)F)cc2[nH]1
InChIKey: VKYMEZDEEIGFCN-CYBMUJFWSA-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 504.92, ALogP 5.73, HBA 5, HBD 2, PSA 74.07, QED 0.35
Compound (SMILES): NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCC2
InChIKey: VPZYTLSYUXWBNC-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 301.37, ALogP 2.37, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCCC2
InChIKey: XMBOYYSWFRJUQR-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.37, ALogP 2.37, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIKey: WLJRTUWMOKECEF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 314.41, ALogP 3.29, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: NGLOSTXYWNKKOB-HOTGVXAUSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Activation of human PEPT1 expressed in MDCK cells
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 327.38, ALogP 0.47, HBA 4, HBD 4, PSA 118.44, QED 0.59
Compound (SMILES): Cc1ccc(OP(=O)(Oc2ccc(C)cc2)C(NC(=O)OCc2ccccc2)c2ccc(NC(=N)N)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: PKQQPMFXRXYWPX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA by chromogenic assay using Cbz-Val-Gly-Arg-pNA as chromogenic substrate
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 558.58, ALogP 6.88, HBA 6, HBD 4, PSA 135.76, QED 0.09
Compound (SMILES): COc1ccc(OP(=O)(Oc2ccc(OC)cc2)C(NC(=O)OCc2ccccc2)c2ccc(NC(=N)N)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: INGOVCFCXOVBCH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA by chromogenic assay using Cbz-Val-Gly-Arg-pNA as chromogenic substrate
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 590.57, ALogP 6.29, HBA 8, HBD 4, PSA 154.22, QED 0.08
Compound (SMILES): CCc1ccc(OP(=O)(Oc2ccc(CC)cc2)C(NC(=O)OCc2ccccc2)c2ccc(NC(=N)N)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: TXUDAHDKDUDEIQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA by chromogenic assay using Cbz-Val-Gly-Arg-pNA as chromogenic substrate
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 586.63, ALogP 7.39, HBA 6, HBD 4, PSA 135.76, QED 0.08
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)cc1
InChIKey: YOCQLGXBNLZHFA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 410.32, ALogP 6.04, HBA 2, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): O=C(Nc1ccc(-c2ncccc2C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: FPKZLONASYLHRJ-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 410.32, ALogP 6.04, HBA 2, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2cccs2)o1
InChIKey: OIKRJCDAWZOUQV-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 564.59, ALogP 5.3, HBA 8, HBD 2, PSA 123.42, QED 0.32
Compound (SMILES): CN1CCN(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1
InChIKey: LQCQPBUEUDRVLA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 395.44, ALogP 2.16, HBA 6, HBD 2, PSA 81.59, QED 0.7
Compound (SMILES): Clc1cccc(N2CC[C@H]3CNC[C@H]32)c1
InChIKey: MEHULQRIVRWVSD-JOYOIKCWSA-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 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 222.72, ALogP 2.14, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): Fc1cccc(N2CC[C@H]3CNC[C@H]32)c1
InChIKey: JSBFVPCJAHEFGS-JOYOIKCWSA-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 = 319 nM (pChEMBL 6.5)
Descriptors: MW 206.26, ALogP 1.62, HBA 2, HBD 1, PSA 15.27, QED 0.75