lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3[nH]2)cc1
InChIKey: FWBHETKCLVMNFS-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 277.33, ALogP 2.4, HBA 2, HBD 5, PSA 115.53, QED 0.37
Compound (SMILES): CC(O)(CC(=O)O)CC(=O)O
InChIKey: NPOAOTPXWNWTSH-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory constant against HMG-CoA reductase
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 162.14, ALogP -0.31, HBA 3, HBD 3, PSA 94.83, QED 0.53
Compound (SMILES): NC(N)=Nc1ccccc1CC(N)C(=O)O
InChIKey: MGMQUNKBBTVXOL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory constant for the inhibition of human Inducible nitric oxide synthase
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 222.25, ALogP -0.45, HBA 3, HBD 4, PSA 127.72, QED 0.4
Compound (SMILES): C/N=C(/N)Nc1ccccc1CC(N)C(=O)O
InChIKey: DTVHKIMEQFHCIA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory constant for the inhibition of human Inducible nitric oxide synthase
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 236.28, ALogP 0, HBA 3, HBD 4, PSA 113.73, QED 0.43
Compound (SMILES): COc1ccccc1-c1cc(O)c2cc(C)cnc2n1
InChIKey: KUZUVPBLDUCRIZ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 266.3, ALogP 3.32, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): COc1ccc2c(c1)[C@@H](O)[C@H](N1CCC(c3cccc4c3OCCO4)CC1)C2
InChIKey: KAQGLWNLMWQLCP-IFMALSPDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 381.47, ALogP 3.3, HBA 5, HBD 1, PSA 51.16, QED 0.88
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)[C@@H](O)[C@H](N1CCC(c3cccc4c3OCCO4)CC1)C2
InChIKey: RWTANMAVZULOKT-TZIWHRDSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 396.44, ALogP 3.2, HBA 6, HBD 1, PSA 85.07, QED 0.63
Compound (SMILES): Cc1c(N2CCc3c(-c4ccccc4F)cccc32)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: MIBXMDMHPLAWAV-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 416.43, ALogP 5.88, HBA 3, HBD 1, PSA 53.43, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](O)[C@H](N1CCC(c3cccc4c3OCCO4)CC1)C2
InChIKey: GDTLAFJXRJCXAH-AUSIDOKSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 411.5, ALogP 3.31, HBA 6, HBD 1, PSA 60.39, QED 0.83
Compound (SMILES): CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: STJMRWALKKWQGH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to beta-2 adrenergic receptor (unknown origin) at 1 to 10000 nM
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 277.19, ALogP 3, HBA 3, HBD 3, PSA 58.28, QED 0.74
Compound (SMILES): Cc1c(N2CCc3c(-c4ccccc4)cccc32)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: BINFGZAIMYOYSD-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.44, ALogP 5.74, HBA 3, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): Cc1c(OCc2cccc(-c3ccccc3)c2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: MVUKHRLOSDVFOA-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 387.41, ALogP 5.63, HBA 3, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: CBWGJMUZXSIZFG-CIRMSXBNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Agonist activity at bfSPR to produce increase in intracellular [Ca2+]
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1309.56
Compound (SMILES): C/N=C(/N)Nc1cccc(CC(N)C(=O)O)c1
InChIKey: IBPVPACEIIEXCK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory constant for the inhibition of human Inducible nitric oxide synthase
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 236.28, ALogP 0, HBA 3, HBD 4, PSA 113.73, QED 0.43
Compound (SMILES): CC1C=C(c2cccc(Cl)c2)Nc2ncccc21
InChIKey: PQRBMIVBKBGFRZ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 256.74, ALogP 4.31, HBA 2, HBD 1, PSA 24.92, QED 0.82
Compound (SMILES): Cc1ccc(-c2cc(O)c3ccc(C)nc3n2)cc1
InChIKey: WNRSEVILQWFXHS-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 250.3, ALogP 3.62, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): CCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: MSLYBTUYFAYWQS-GOTSBHOMSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: Binding affinity was evaluated against porcine erythrocyte Calpain 1 at the S1 subsite of the enzyme
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 481.59, ALogP 3.15, HBA 5, HBD 3, PSA 113.6, QED 0.38
Compound (SMILES): N=C(N)c1cccc(Oc2cc(C(N)=O)cc(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: BCFJMQFQKRGACT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 390.4, ALogP 2.33, HBA 6, HBD 5, PSA 174.18, QED 0.31
Compound (SMILES): O[C@H]1c2ccccc2C[C@H]1N1CC=C(c2cccc3c2OCCO3)CC1
InChIKey: ZHQHGPBVTIVBBO-CTNGQTDRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 349.43, ALogP 3.21, HBA 4, HBD 1, PSA 41.93, QED 0.9
Compound (SMILES): O[C@@H]1c2ccc(F)cc2C[C@H]1N1CCN(c2cccc3c2OCCC3)CC1
InChIKey: XPECPZHOOOLPDY-NHCUHLMSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 368.45, ALogP 2.93, HBA 4, HBD 1, PSA 35.94, QED 0.88
Compound (SMILES): O[C@H]1c2ccc(F)cc2C[C@H]1N1CCN(c2cccc3c2OCCC3)CC1
InChIKey: XPECPZHOOOLPDY-RTWAWAEBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 368.45, ALogP 2.93, HBA 4, HBD 1, PSA 35.94, QED 0.88
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)cc1[C@H](OC(=O)c1ccccc1)CC2
InChIKey: ZLWUTUQLJPJYQB-OAQYLSRUSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 450.56, ALogP 5.95, HBA 6, HBD 0, PSA 53.99, QED 0.34
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)cc1[C@@H](OC(=O)c1cccnc1)CC2
InChIKey: CMNDRRBYVBBGIM-FQEVSTJZSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 451.54, ALogP 5.34, HBA 7, HBD 0, PSA 66.88, QED 0.37
Compound (SMILES): Cc1ccc(-c2cc(O)c3c(C)ccnc3n2)cc1
InChIKey: YMGBUMKFZOUPGE-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 250.3, ALogP 3.62, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: HGPPSHNJMSQHSO-XJURRUFCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity opioid receptor
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 605.69, ALogP -2.1, HBA 8, HBD 8, PSA 251.91, QED 0.1
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccsc3)nc2n1
InChIKey: YDMOCWCIGJOTHE-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 242.3, ALogP 3.37, HBA 4, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): N=C(N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1
InChIKey: KKJYVDXDZURHMA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa in presence of Zn2+
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 290.33, ALogP 2.31, HBA 3, HBD 4, PSA 107.23, QED 0.34
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(NC(=O)Nc3ccccc3)c(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: APLBUSRQDBJWAR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 481.52, ALogP 4.88, HBA 6, HBD 6, PSA 172.22, QED 0.15
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(C(=O)O)c(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: AGISMPMQZWVBJT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 391.39, ALogP 2.93, HBA 6, HBD 5, PSA 168.39, QED 0.3
Compound (SMILES): CCOC(=O)c1ccc(Oc2cccc(C(=N)N)c2)nc1Oc1cccc(C(=N)N)c1
InChIKey: SLBCYMNSPJGIKG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 419.44, ALogP 3.41, HBA 7, HBD 4, PSA 157.39, QED 0.25
Compound (SMILES): N=C(N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: BGRKMKHJBDYTGS-IWGRKNQJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound (isomer) was tested in the absence of light for inhibitory activity against Human Coagulation factor X
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): CCCC(=O)O[C@@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)cc21
InChIKey: MTCZSWRRMSDSEI-GOSISDBHSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 416.54, ALogP 5.43, HBA 6, HBD 0, PSA 53.99, QED 0.44
Compound (SMILES): N=C(N)c1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(Cl)cc2Cl)c1
InChIKey: VBRBATJVFAKEBY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 416.27, ALogP 4.54, HBA 5, HBD 4, PSA 131.09, QED 0.35
Compound (SMILES): Cc1ccc2c(O)cc(-c3cc(C)sc3C)nc2n1
InChIKey: MPOCYEDDQCUTMA-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 270.36, ALogP 3.99, HBA 4, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2Cc2ccc(O)cc2)cc1O
InChIKey: KSITVHDHIJKJBG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 506.51, ALogP 4.09, HBA 9, HBD 4, PSA 150.59, QED 0.27
Compound (SMILES): CCCCCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
InChIKey: JYVFPSMCKDDFLU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against FAAH in Wistar rat brain homogenate at pH 9.0
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.43, ALogP 4.06, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(NC(=O)NCC(N)=O)c(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: UIKDJAHXHVUPPY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.47, ALogP 1.84, HBA 7, HBD 7, PSA 215.31, QED 0.18
Compound (SMILES): CCONC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: FJDOOQXPAVSUBH-VXKWHMMOSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: Binding affinity was evaluated against porcine erythrocyte Calpain 1 at the S1 subsite of the enzyme
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 483.57, ALogP 2.69, HBA 6, HBD 3, PSA 122.83, QED 0.3
Compound (SMILES): CCN1c2ncccc2-c2nnc(C(C)C)n2-c2cccnc21
InChIKey: NPEBEORKTTZTHX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rA.dT template primer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.37, ALogP 3.32, HBA 6, HBD 0, PSA 59.73, QED 0.73
Compound (SMILES): COc1cc(OC)c(NC(=O)N(c2ccccc2)c2nnn(CCCCCCCCCC(C)C)n2)c(OC)c1
InChIKey: TZDWZLARWYJBCP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Liver Acyl coenzyme A:cholesterol acyltransferase inhibitory activity was determined in vitro using [1-14C]oleolyl-CoA and microsomes isolated from the livers of cholesterol fed rats
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 538.69, ALogP 6.85, HBA 8, HBD 1, PSA 103.63, QED 0.2
Compound (SMILES): CN(C1CCN2CCc3c(oc4ccccc34)C2C1)S(=O)(=O)CCO
InChIKey: KPPZSBMFUSDGBU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Evaluated for its ability to displace [3H]clonidine from alpha-2 adrenergic receptor of calf cerebral cortex
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 364.47, ALogP 1.75, HBA 5, HBD 1, PSA 73.99, QED 0.89
Compound (SMILES): Cc1ccc2c(O)cc(-c3sccc3C)nc2n1
InChIKey: PAARUIKEXNWGTD-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 256.33, ALogP 3.68, HBA 4, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): Cc1cnc2nc(-c3ccc(C)s3)cc(O)c2c1
InChIKey: DHZVQTGOVGYXSF-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 256.33, ALogP 3.68, HBA 4, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): COc1ccc(-c2nc(SCCCCCN(CCc3ccccn3)C(=O)Nc3ccc(F)cc3F)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: BEAJAVXELBZRTF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 657.79, ALogP 8.47, HBA 6, HBD 2, PSA 92.37, QED 0.09
Compound (SMILES): CC(C)(C)COC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCC(C)(C)C
InChIKey: ZBGXABUMMRHBNS-YVHASNINSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 571.76, ALogP 4.07, HBA 7, HBD 5, PSA 129.15, QED 0.23
Compound (SMILES): CO[C@H](CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: QHLNTHMVEHVGIV-GWMMUDDPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.73, ALogP 4.22, HBA 7, HBD 4, PSA 118.15, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)COC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: FDIWWIAFKCMFQS-QEGGNFSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.69, ALogP 4, HBA 7, HBD 4, PSA 126.35, QED 0.32
Compound (SMILES): CC(C)(NC(=O)[C@]1(c2ccccc2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XTFAKGWSYAGHSC-HFFMGJCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 634.68, ALogP 8.97, HBA 2, HBD 1, PSA 32.34, QED 0.27
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: CJUCQSBUIKQBDX-PMACEKPBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for inhibitory concentration expressed as displacement of [125I]-labeled substance P from the cloned human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 429.4, ALogP 6.08, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): Cc1c(OCc2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: CPELZBCIBTVTGJ-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 387.41, ALogP 5.63, HBA 3, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N)nc21
InChIKey: CWCLGIJGJSHBLC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 321.17, ALogP 2.88, HBA 5, HBD 1, PSA 73.8, QED 0.75
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N)nc3n(C)c2=O)c1
InChIKey: HUTNEDYZVCYOIK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.33, ALogP 1.59, HBA 7, HBD 1, PSA 92.26, QED 0.79
Compound (SMILES): c1cnc2cc(NC3=NCCN3)ccc2n1
InChIKey: PVKUNRLEOHFACD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human Alpha-2A adrenergic receptor from cultured LM(tk-) cells using [3H]rauwolscine
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 213.24, ALogP 1, HBA 5, HBD 2, PSA 62.2, QED 0.74
Compound (SMILES): Cc1cc(C)c2c(O)cc(-c3cccc(Cl)c3)nc2n1
InChIKey: NOFNRYRLTLGEFI-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 284.75, ALogP 4.27, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): O=c1cc(-c2ccccc2F)[nH]c2ccc(N3CCCC3)cc12
InChIKey: KFKXUFWYUQWHNT-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of colchicine binding(ICB). [3H]colchicine concentration was 5 uM
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 308.36, ALogP 3.93, HBA 2, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CCN1c2ncccc2-c2nnc(-c3ccccc3)n2-c2cccnc21
InChIKey: LPFALGFUSUWWTJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rA.dT template primer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.39, ALogP 3.86, HBA 6, HBD 0, PSA 59.73, QED 0.55
Compound (SMILES): CNC(=O)Nc1ccc(Oc2cccc(C(=N)N)c2)nc1Oc1cccc(C(=N)N)c1
InChIKey: AMVVAPIBSORRDI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 419.45, ALogP 2.99, HBA 6, HBD 6, PSA 172.22, QED 0.25
Compound (SMILES): CCOC(=O)CCC[n+]1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)n(CC)c2nc3ccccc3nc21.[Cl-]
InChIKey: JZLHOCPIHLDZHK-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 510.66, ALogP 5.56, HBA 6, HBD 0, PSA 64.13, QED 0.23
Compound (SMILES): O[C@H]1c2ccccc2C[C@H]1N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: BFXGASGIXHYIDV-QUCCMNQESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 352.43, ALogP 2.24, HBA 5, HBD 1, PSA 45.17, QED 0.9
Compound (SMILES): COc1cccc(C2=CC(C)c3cccnc3N2)c1
InChIKey: DFASWQLZVYVILW-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 252.32, ALogP 3.66, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Cc1cccc(C2=CC(C)c3cccnc3N2)c1
InChIKey: JIOPAIHBJURUGO-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 236.32, ALogP 3.96, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccc(Cl)cc3)nc2n1
InChIKey: RIVJLXUGNRBXCS-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 270.72, ALogP 3.96, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): C[C@]12CCC3C(CCC4=CC(=O)[C@H]5C[C@H](O)[C@]43C5)C1CCC2=O
InChIKey: NRJKYXRMAZMEOT-FTKHWQABSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of binding to human Placental Cytochrome P450 19A1
Measurement: Ki = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 314.42, ALogP 3.06, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): C[C@]12CCC3C(CCC4=CC(=O)[C@H]5C[C@@H](O)[C@]43C5)C1CCC2=O
InChIKey: NRJKYXRMAZMEOT-PVGIFFGCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of binding to human Placental Cytochrome P450 19A1
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 314.42, ALogP 3.06, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C(O)CI)C1CCC2=O
InChIKey: FLPJFBVKUMSCOB-SMJWDEPKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of binding to human Placental Cytochrome P450 19A1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.34, ALogP 3.86, HBA 3, HBD 1, PSA 54.37, QED 0.52
Compound (SMILES): CN([C@@H]1CCN2CCc3c(oc4ccccc34)[C@@H]2C1)S(=O)(=O)CCO
InChIKey: KPPZSBMFUSDGBU-CJNGLKHVSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Evaluated for its ability to displace [3H]clonidine from alpha-2 adrenergic receptor of calf cerebral cortex
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 364.47, ALogP 1.75, HBA 5, HBD 1, PSA 73.99, QED 0.89
Compound (SMILES): CCCCCOc1cc(CCc2nc(C)c(CC)s2)nc(NCc2cc(Cl)cc(NC(=O)OC(C)C)c2)c1
InChIKey: AITMCGFJWPXKEX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 559.18, ALogP 7.99, HBA 7, HBD 2, PSA 85.37, QED 0.19
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1
InChIKey: NZUXTCRYWPXTJA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 461.4, ALogP 3.35, HBA 7, HBD 1, PSA 66.29, QED 0.57
Compound (SMILES): NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: XJLXINKUBYWONI-NNYOXOHSSA-N
Target: 2-dehydropantoate 2-reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9J4
Assay: Binding affinity to Escherichia coli KPR
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 743.41, ALogP -3.53, HBA 19, HBD 8, PSA 367.62, QED 0.06
Compound (SMILES): Cc1nc2ccccc2n1CCCSCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: HKPHEPOXEBGDFO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 498.72, ALogP 7.71, HBA 5, HBD 1, PSA 46.5, QED 0.15
Compound (SMILES): CC(C)(C)NC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: QPXSFMLHUCDSGF-QEGGNFSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 542.72, ALogP 3.14, HBA 6, HBD 6, PSA 131.95, QED 0.24
Compound (SMILES): CCN(CC)CCOC(=O)Nc1cc(Cl)c(N)cc1OC
InChIKey: XYNDSBRZROCADQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity (Ki+/-SEM) against 5-hydroxytryptamine 4 receptor from cheng Prusoff equation by using [3H]GR-113808 in rat striatum
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 315.8, ALogP 2.82, HBA 5, HBD 2, PSA 76.82, QED 0.76
Compound (SMILES): COc1cc(N)c(Cl)cc1NC(=O)OCCN1CCC(C)CC1
InChIKey: NNIMLCLPNLSNFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity (Ki+/-SEM) against 5-hydroxytryptamine 4 receptor from cheng Prusoff equation by using [3H]GR-113808 in rat striatum
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.84, ALogP 3.21, HBA 5, HBD 2, PSA 76.82, QED 0.8
Compound (SMILES): Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F
InChIKey: XQSPYNMVSIKCOC-NTSWFWBYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin with excitation at 280 nm after 2 hrs by spectrofluorimetric analysis
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 247.25, ALogP -0.46, HBA 7, HBD 2, PSA 90.37, QED 0.73
Compound (SMILES): CCCCCCCN1C(=O)NC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C1=O
InChIKey: DARDHNGWORIPGS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Ability to displace [3H]-SR- 141716A binding to CB1 receptor expressed in CHO cell membrane
Measurement: Ki = 97.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 508.25, ALogP 5.98, HBA 2, HBD 1, PSA 49.41, QED 0.35
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(NC(=O)c3ccccc3)c(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: SCJOWVHNIQGJTQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 466.5, ALogP 4.49, HBA 6, HBD 5, PSA 160.19, QED 0.19
Compound (SMILES): CCn1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)[n+](CC)c2nc3cc(Cl)c(Cl)cc3nc21.[Cl-]
InChIKey: YLAQIGXAIYSBNI-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 493.46, ALogP 6.54, HBA 4, HBD 0, PSA 37.83, QED 0.3
Compound (SMILES): CNC(=O)CC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)NC)C(=O)O
InChIKey: WMVFFTPYCGKWCT-PCCBWWKXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: Ki = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 505.62, ALogP 0.09, HBA 6, HBD 6, PSA 165.73, QED 0.16
Compound (SMILES): CCn1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)[n+](CCCOC(C)=O)c2nc3ccccc3nc21.[Cl-]
InChIKey: WHGGIDKABXHMIT-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 496.64, ALogP 5.17, HBA 6, HBD 0, PSA 64.13, QED 0.2
Compound (SMILES): COc1cccc(-c2cc(O)c3cc(N(C)C)ccc3n2)c1
InChIKey: QWTLGBXHTGTPMU-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 294.35, ALogP 3.68, HBA 4, HBD 1, PSA 45.59, QED 0.8
Compound (SMILES): CNc1cccc(-c2cc(O)c3cc4c(cc3n2)OCO4)c1
InChIKey: VOXJCRDGCUAZJE-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 294.31, ALogP 3.38, HBA 5, HBD 2, PSA 63.61, QED 0.76
Compound (SMILES): C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C(=O)CBr)C1CCC2=O
InChIKey: AGHFYYSPGSRXOM-IETUKNSDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of binding to human Placental Cytochrome P450 19A1
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.32, ALogP 4.03, HBA 3, HBD 0, PSA 51.21, QED 0.67
Compound (SMILES): CCN1c2ncccc2-c2ncc(C)n2-c2ccc(N3CCCC3)nc21
InChIKey: SAMGQVAPQBIJDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rA.dT template primer
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 346.44, ALogP 3.71, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): CCN1c2ncccc2-c2nccn2-c2ccc(N3CCCC3)nc21
InChIKey: PDPHAAFCHIFWSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rA.dT template primer
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 332.41, ALogP 3.4, HBA 6, HBD 0, PSA 50.08, QED 0.72
Compound (SMILES): CN([C@H]1CCN2CCc3c(oc4ccccc34)[C@H]2C1)S(=O)(=O)CCO
InChIKey: KPPZSBMFUSDGBU-XJKSGUPXSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Evaluated for its ability to displace [3H]clonidine from alpha-2 adrenergic receptor of calf cerebral cortex
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 364.47, ALogP 1.75, HBA 5, HBD 1, PSA 73.99, QED 0.89
Compound (SMILES): c1ccc2c(c1)CCN(c1ccnc3ccccc13)C2
InChIKey: HRDFYQVITWAQGZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards muscarinic acetylcholine receptor M1 in rat heart using [3H]pirenzepine as radioligand
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 260.34, ALogP 3.8, HBA 2, HBD 0, PSA 16.13, QED 0.66
Compound (SMILES): Clc1cccc2c1CN(c1ccncc1)CC2
InChIKey: AGCMMQLWZZLYDX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards muscarinic acetylcholine receptor M1 in rat heart using [3H]pirenzepine as radioligand
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 244.72, ALogP 3.3, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: MACKJBHSMLAAGO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 397.26, ALogP 5.05, HBA 5, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): CN(C)c1ccc(-c2nc(SCCOCCSc3[nH]cnc4ncnc3-4)[nH]c2-c2ccc(N(C)C)cc2)cc1
InChIKey: WFIQDVPAUBZOOG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 560.75, ALogP 5.39, HBA 9, HBD 2, PSA 98.85, QED 0.12
Compound (SMILES): Oc1cc(-c2cccc(C(F)(F)F)c2)nc2cc3c(cc12)OCO3
InChIKey: CVUVXQOSMQTCRB-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 333.26, ALogP 4.35, HBA 4, HBD 1, PSA 51.58, QED 0.72
Compound (SMILES): Nc1ccn([C@@H]2CC[C@H](CO)O2)c(=O)n1
InChIKey: WREGKURFCTUGRC-SVRRBLITSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 211.22, ALogP -0.5, HBA 6, HBD 2, PSA 90.37, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(O)c3c(C)ccnc3n2)cc1
InChIKey: RDWYUHASFATBBC-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 266.3, ALogP 3.32, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCc1c[nH]c2ccccc12
InChIKey: SAQDVULJSRMFJO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.32, ALogP 3.01, HBA 2, HBD 1, PSA 53.17, QED 0.75
Compound (SMILES): CCn1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)[n+](CCCO)c2nc3ccccc3nc21.[Cl-]
InChIKey: LMAYZIORJJMASU-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 454.6, ALogP 4.6, HBA 5, HBD 1, PSA 58.06, QED 0.43
Compound (SMILES): CNC(=O)[C@@H]1CCCCNC(=O)C[C@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: ZKUXVTKGURJPOW-YESZJQIVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 418.49, ALogP -0.05, HBA 5, HBD 5, PSA 136.63, QED 0.45
Compound (SMILES): O=C1NC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C(=O)N1CCCO
InChIKey: RCWSXVLXYQOHTN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Ability to displace [3H]-SR- 141716A binding to CB1 receptor expressed in CHO cell membrane
Measurement: Ki = 103.2 nM (pChEMBL 6.989999771118164)
Descriptors: MW 468.15, ALogP 3.39, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): O=C1NC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C(=O)N1CCN1CCOCC1
InChIKey: PMUNRSMHXHUYQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Ability to displace [3H]-SR- 141716A binding to CB1 receptor expressed in CHO cell membrane
Measurement: Ki = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 523.23, ALogP 3.34, HBA 4, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): CCN1c2ncccc2-c2ncc(C)n2-c2ccc(O)nc21
InChIKey: SXKMBNRLNQAXTK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rA.dT template primer
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 293.33, ALogP 2.81, HBA 6, HBD 1, PSA 67.07, QED 0.75
Compound (SMILES): CS(=O)(=O)Nc1ccc(Oc2cccc(C(=N)N)c2)nc1Oc1cccc(C(=N)N)c1
InChIKey: NQWZOZMPXIGWDF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.49, ALogP 2.61, HBA 7, HBD 5, PSA 177.26, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(Oc2cccc(C(=N)N)c2)nc1Oc1cccc(C(=N)N)c1
InChIKey: ZNBMRULRQJAJNW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 404.43, ALogP 3.19, HBA 6, HBD 5, PSA 160.19, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)C2CCCC(S)C2)cc1
InChIKey: CTONTIQKTODDRQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant matrix metalloprotease-13 (hMMP-13)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 286.42, ALogP 2.71, HBA 4, HBD 1, PSA 43.37, QED 0.87
Compound (SMILES): O=S(=O)(CCCS)c1ccc(Sc2ccccc2)cc1
InChIKey: UGLOKYALFGIDPP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant matrix metalloprotease-13 (hMMP-13)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 324.49, ALogP 3.93, HBA 4, HBD 1, PSA 34.14, QED 0.82
Compound (SMILES): Oc1cc(-c2ccc3ccccc3c2)nc2ncccc12
InChIKey: SIAZQYUZGIPPRX-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.31, ALogP 4.16, HBA 3, HBD 1, PSA 46.01, QED 0.57
Compound (SMILES): Oc1cc(-c2ccc3ccccc3c2)nc2ncc(Cl)cc12
InChIKey: LDPMRGMHKRNFMQ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.75, ALogP 4.81, HBA 3, HBD 1, PSA 46.01, QED 0.55
Compound (SMILES): N=C(N)c1ccc(Oc2nc(Oc3ccc(C(=N)N)cc3)c(Cl)cc2Cl)cc1
InChIKey: HRUCQVIIUGSDPQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 416.27, ALogP 4.54, HBA 5, HBD 4, PSA 131.09, QED 0.35
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(C(=O)NCC(N)=O)c(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: YBMZQPAFMNIKID-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 447.46, ALogP 1.45, HBA 7, HBD 6, PSA 203.28, QED 0.21
Compound (SMILES): CCn1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)[n+](CC(N)=O)c2nc3ccccc3nc21.[Cl-]
InChIKey: BHMPOXMCXZQHKX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.57, ALogP 3.7, HBA 5, HBD 1, PSA 80.92, QED 0.47
Compound (SMILES): COc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: BFJZBNCCNIPTEK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition activity against Coagulation factor X
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 413.38, ALogP 3.52, HBA 6, HBD 4, PSA 140.32, QED 0.35
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(CC(=O)O)cc2)NC(C)=O)cc1
InChIKey: WJXCKSNVEJATLL-VXKWHMMOSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity towards p56 Lck tyrosine kinase SH2 domain was determined by biological assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 513.55, ALogP 1.04, HBA 6, HBD 5, PSA 171.13, QED 0.25
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1[C@H](C)[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C
InChIKey: BRUXMHJPZAHHIV-WRWFCRRXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity opioid receptor
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 810.95, ALogP -0.49, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1[C@H](C)[C@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: YQDQZNIFGIPRHF-FVGRXGBHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity opioid receptor
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 687.89, ALogP 2.29, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CC(C)(C(=O)N[C@]1(c2ccccc2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VJDZXBJDHROWMS-HFFMGJCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 634.68, ALogP 8.97, HBA 2, HBD 1, PSA 32.34, QED 0.27
Compound (SMILES): Cc1ccnc2nc(-c3ccc(F)cc3)cc(O)c12
InChIKey: NKFFANRWJXOODF-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 254.26, ALogP 3.45, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): Cc1ccc2c(O)cc(-c3cccs3)nc2n1
InChIKey: LZTBFZWKSHKFNC-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 242.3, ALogP 3.37, HBA 4, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): Cc1ccnc2nc(-c3ccc4ccccc4c3)cc(O)c12
InChIKey: QEUHGQVYHUYTFM-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 286.33, ALogP 4.46, HBA 3, HBD 1, PSA 46.01, QED 0.56