lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C/C(C(=O)c2ccc(OC(F)F)cc2)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc(OC)c1OC.[Na+]
InChIKey: NTOSOOYLPHCNOH-XTMYEIJHSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 556.54, ALogP 5.28, HBA 9, HBD 1, PSA 117.07, QED 0.19
Compound (SMILES): CCCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CCC)c1=O
InChIKey: PJBFVWGQFLYWCB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Binding affinity to guinea pig adenosine A2A receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 356.47, ALogP 2.78, HBA 5, HBD 1, PSA 72.68, QED 0.9
Compound (SMILES): O=C(NC[C@H]1CC[C@H](CNS(=O)(=O)c2cccc3ccccc23)CC1)Nc1ccc(Cl)c(Cl)c1
InChIKey: RGTBNMYTVNNMRA-IYARVYRRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human Neuropeptide Y receptor type 5 in COS-7 cell membranes
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 520.48, ALogP 6.05, HBA 3, HBD 3, PSA 87.3, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: TZRRVSCDIPHXHN-BYAJYZPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibition activity against HIV-1 protease
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 766.94, ALogP 5.07, HBA 8, HBD 6, PSA 175.32, QED 0.08
Compound (SMILES): O=C(NCCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CCc2ccccc2C1
InChIKey: OCJWJVGLCJGMQU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human Neuropeptide Y receptor type 5 in COS-7 cell membranes
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 459.57, ALogP 3.35, HBA 5, HBD 2, PSA 118.41, QED 0.3
Compound (SMILES): CCC(CP(=O)(O)C(C)N)C(=O)O
InChIKey: HGQOLUIDRQBGTL-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (SINGLE PROTEIN), Staphylococcus epidermidis (strain ATCC 35984 / RP62A)
UniProt: Q5HMD9
Assay: Antibacterial activity against D-alanyl-D-alanine ligase from Streptococcus faecalis (ATCC 8043)
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 209.18, ALogP 0.67, HBA 3, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): N=c1scc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1Cl
InChIKey: YOQSKXPKSCJVKE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to displace [3H]WIN-35 428 binding to dopamine transporter (DAT) in rat striatal tissue
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 355.68, ALogP 5.65, HBA 3, HBD 1, PSA 28.78, QED 0.62
Compound (SMILES): CCCCc1nc2cc(C(=O)O)ccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YLHJBOGUWMTURD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 452.52, ALogP 4.97, HBA 6, HBD 2, PSA 109.58, QED 0.34
Compound (SMILES): CCCCc1nc2cc(Cl)ccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XZUFBTOCSLJFCW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 1503.14 nM (pChEMBL 5.820000171661377)
Descriptors: MW 442.95, ALogP 5.93, HBA 5, HBD 1, PSA 72.28, QED 0.34
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3ccccc3F)c3nc(C(C)(C)C)c(CNCC4CCCCC4)n3c2=O)c1
InChIKey: GFEWDLGYMBDDCC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 544.72, ALogP 6.63, HBA 6, HBD 1, PSA 60.56, QED 0.27
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CC[C@@H]3[C@H](C2)c2cccc4c2N3CC4)c1
InChIKey: SKQGTANPXDIZKT-DHIUTWEWSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 405.54, ALogP 3.44, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): O=C(NCCCCCCNS(=O)(=O)c1cccc2ccccc12)Nc1cccc2ccccc12
InChIKey: RPUOBFRKZAACLW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human Neuropeptide Y receptor type 5 in COS-7 cell membranes
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 475.61, ALogP 5.65, HBA 3, HBD 3, PSA 87.3, QED 0.26
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc2ccccc12
InChIKey: ZJNZOZWOJFJDKO-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vivo compound was evaluated for binding towards Dopamine receptor D2 in rat striatal membranes using competitive binding assay and [125I]IBZM radioligand
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 312.41, ALogP 3.06, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: GGZFLNUBVIMAIO-WJPNVUMISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV Protease was measured at pH 6.4 and 37 degrees C
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 791.94, ALogP -1.3, HBA 11, HBD 9, PSA 284.45, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MOBNUDWVPFXVGI-KIHHCIJBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 585.65, ALogP 2.04, HBA 7, HBD 6, PSA 191.36, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCN(C(=O)/C=C/c2ccc(NC(=N)N)cc2)C1)C(=O)O
InChIKey: UDFNVENGUDURFM-FNTDWBRVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 516.56, ALogP 0.04, HBA 6, HBD 7, PSA 215.01, QED 0.12
Compound (SMILES): COC(=O)C(C)(C)c1nc2n(Cc3ccccc3F)c(C)c(-c3cccc(OC)c3)c(=O)n2c1CN(C)Cc1ccccc1
InChIKey: CKQBERJKNYECNU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 596.7, ALogP 5.75, HBA 8, HBD 0, PSA 78.07, QED 0.19
Compound (SMILES): COC(=O)C(C)(C)c1nc2n(Cc3ccccc3F)c(C)c(-c3cccc(OC)c3)c(=O)n2c1CN(C)CCc1ccccc1
InChIKey: FGPZLUBKQLMTTI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 610.73, ALogP 5.79, HBA 8, HBD 0, PSA 78.07, QED 0.18
Compound (SMILES): COC(=O)C(C)(C)c1nc2n(Cc3ccccc3F)c(C)c(-c3cccc(OC)c3)c(=O)n2c1CN(C)Cc1ccccn1
InChIKey: ARQIDWVNKFKBSP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 597.69, ALogP 5.15, HBA 9, HBD 0, PSA 90.96, QED 0.21
Compound (SMILES): CC(CP(=O)(O)C(C)N)C(=O)O
InChIKey: XXVGIEKADYFHOF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P04825
Assay: Inhibitory activity against aminopeptidase N (PepN) from Escherichia coli
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 195.16, ALogP 0.28, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): N=c1scc(-c2ccc(Cl)cc2)n1-c1cccc(C(F)(F)F)c1
InChIKey: LPJSSRYUEBRCEV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to displace [3H]WIN-35 428 binding to dopamine transporter (DAT) in rat striatal tissue
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 354.78, ALogP 5.36, HBA 3, HBD 1, PSA 28.78, QED 0.64
Compound (SMILES): COC(=O)C(C)(C)c1nc2n(Cc3ccccc3F)c(C)c(-c3cccc(OC)c3)c(=O)n2c1CN1CCc2ccccc2C1
InChIKey: NUPNMXVTTCCDNN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 608.71, ALogP 5.68, HBA 8, HBD 0, PSA 78.07, QED 0.21
Compound (SMILES): N=c1scc(-c2ccc(Cl)cc2)n1-c1ccccc1N1CCOCC1
InChIKey: NBAKCTOCDHUKRB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to displace [3H]WIN-35 428 binding to dopamine transporter (DAT) in rat striatal tissue
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 371.89, ALogP 4.18, HBA 5, HBD 1, PSA 41.25, QED 0.75
Compound (SMILES): Cc1cc(-n2c(-c3c(F)cccc3F)csc2=N)ccc1Cl
InChIKey: XOZRMOCCYGQSFS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to displace [3H]WIN-35 428 binding to dopamine transporter (DAT) in rat striatal tissue
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 336.79, ALogP 4.93, HBA 3, HBD 1, PSA 28.78, QED 0.69
Compound (SMILES): CCCCN(C)Cc1c(C(C)(C)C(=O)OC)nc2n(Cc3ccccc3F)c(C)c(-c3cccc(OC)c3)c(=O)n12
InChIKey: PTJQEXXFDKQRCI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 562.69, ALogP 5.35, HBA 8, HBD 0, PSA 78.07, QED 0.23
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3ccccc3F)c3nc(C(C)(C)C)c(CNCc4ccccn4)n3c2=O)c1
InChIKey: MAQQVBNGFCLRTM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 539.66, ALogP 5.65, HBA 7, HBD 1, PSA 73.45, QED 0.28
Compound (SMILES): N#Cc1cccc(NC(=O)NCCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: XUWJPTFGWKOYSP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.48, ALogP 3.63, HBA 3, HBD 2, PSA 68.16, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2cc3n(n2)CCCN(CCC2CCNCC2)C3=O)C(=O)O)cc1
InChIKey: YLFFZEQHDMFOEC-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of L-736,622 from purified resting Fibrinogen Receptor
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 546.65, ALogP 0.59, HBA 8, HBD 4, PSA 162.73, QED 0.34
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)Nc1ccccc1
InChIKey: BKQLADJYVXOCJW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 351.49, ALogP 4.15, HBA 2, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1I
InChIKey: WNZBTQBAZJTZST-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated in vivo for the affinity towards Dopamine receptor D2 of rat striatal tissue
Measurement: Kd = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 521.37, ALogP 3.82, HBA 4, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): O=C1OCC2=C1C(c1ccc(F)c(F)c1)N(C(=O)NCCCN1CCC(c3ccccc3)(c3ccccc3)CC1)C(=O)N2
InChIKey: LUSDCJGCJWYOSQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1A adrenergic receptor
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 586.64, ALogP 5.02, HBA 5, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc2ccccc2cc1OC
InChIKey: ZBMMMNRPJAMYPT-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vivo compound was evaluated for binding towards Dopamine receptor D2 in rat striatal membranes using competitive binding assay and [125I]IBZM radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 312.41, ALogP 3.06, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): COc1cc(C/C(C(=O)c2ccc(OC(C)C)cc2)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc(OC)c1OC.[Na+]
InChIKey: KVCSQUYTVFHJGB-AURQPEIRSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 548.62, ALogP 5.47, HBA 9, HBD 1, PSA 117.07, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[C@H]1CCCCN1C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: MLRMZNSBJRTUFW-RNZHJGQFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 544.61, ALogP 0.96, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)N[C@@H](CO)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HFSRYBKUQYKSPJ-KAUZOMODSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant Protein kinase C alpha
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 431.71, ALogP 6.19, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O=C(NC[C@H]1CC[C@H](CNS(=O)(=O)c2ccc3cccc([N+](=O)[O-])c3c2)CC1)C1CCc2ccccc2C1
InChIKey: OJLYLHSLPXZUCU-FPCUACJBSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human Neuropeptide Y receptor type 5 in COS-7 cell membranes
Measurement: Ki = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 535.67, ALogP 4.75, HBA 5, HBD 2, PSA 118.41, QED 0.32
Compound (SMILES): O=C(NC[C@H]1CC[C@H](CNS(=O)(=O)c2ccc3ccccc3c2)CC1)C1CCc2ccccc2C1
InChIKey: AYQQLDSQIWJEDR-INCBEPGWSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human Neuropeptide Y receptor type 5 in COS-7 cell membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 490.67, ALogP 4.85, HBA 3, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2Cl)N2CCN(CCOC)CC2)cc1
InChIKey: JWTMYTDEFNPXSL-PNHLSOANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.02, ALogP 4.16, HBA 4, HBD 0, PSA 48.38, QED 0.44
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2Cl)N2CCCN(CCc3ccccc3)CC2)cc1
InChIKey: UOPQEEUABAIIAF-MEIHLTSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]DAMGO to opioid receptor mu 1 from rat brain membrane.
Measurement: Ki = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 517.12, ALogP 6.15, HBA 3, HBD 0, PSA 39.15, QED 0.27
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)NCCC)C(C)C
InChIKey: MUXFYXBNBZTJMZ-LTLCPEALSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 717, ALogP 5.72, HBA 7, HBD 4, PSA 138.46, QED 0.11
Compound (SMILES): CCCCC(=O)N[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(C)C
InChIKey: BWDFXGYRZWYNAI-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 716.02, ALogP 6.32, HBA 7, HBD 3, PSA 126.43, QED 0.11
Compound (SMILES): CC(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: NCIJYXAVSLQJTO-MDYYLFQXSA-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 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 620.65, ALogP 8.8, HBA 2, HBD 1, PSA 32.34, QED 0.28
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OCCN1CCCC1
InChIKey: LFUDMWVKOQLCJI-XYPUQJIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 768.01, ALogP 4.63, HBA 9, HBD 6, PSA 187.01, QED 0.12
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OCCc1ccccn1
InChIKey: AMCWDMFJILEPQK-LTLCPEALSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 775.99, ALogP 5.17, HBA 9, HBD 6, PSA 196.66, QED 0.1
Compound (SMILES): C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C(O)CBr)C1CCC2=O
InChIKey: XCYXYAOVXGECBM-SMJWDEPKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of binding to human Placental Cytochrome P450 19A1
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 395.34, ALogP 3.82, HBA 3, HBD 1, PSA 54.37, QED 0.72
Compound (SMILES): CCN1c2ncccc2-c2nccn2-c2ccc(O)nc21
InChIKey: SWEZGLPRLJEJOQ-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 rN.dN template primer
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 279.3, ALogP 2.51, HBA 6, HBD 1, PSA 67.07, QED 0.74
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)c(Cl)cc2Cl)cc1
InChIKey: OKSJBOAOAKZVSY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.28, ALogP 5.15, HBA 4, HBD 4, PSA 118.2, QED 0.33
Compound (SMILES): N=C(N)c1cccc(Oc2cc(C(=O)O)cc(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: NKMYAABWJWHHLH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 391.39, ALogP 2.93, HBA 6, HBD 5, PSA 168.39, QED 0.3
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCC)C(C)C
InChIKey: VSETXMDIEKZKMR-LTLCPEALSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 717.99, ALogP 6.15, HBA 8, HBD 3, PSA 135.66, QED 0.12
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccc(-c4nc5cc(C(=N)N)ccc5[nH]4)cc3)nc2c1
InChIKey: YJTYCIFUQGUZKO-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 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 394.44, ALogP 3.34, HBA 4, HBD 6, PSA 157.1, QED 0.2
Compound (SMILES): O=C(O)CCC/C=C\C[C@H]1C2CCC(O2)[C@H]1CNNC(=O)Nc1ccccc1
InChIKey: RJNDVCNWVBWHLY-OBLVFBLMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Antagonistic activity against Thromboxane A2 receptor in rat aorta in the presence of 11,9-epoxymethano-PGH2
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 387.48, ALogP 3.31, HBA 4, HBD 4, PSA 99.69, QED 0.28
Compound (SMILES): C[C@](O)(CBr)C(=O)Nc1ccc(N)c(C(F)(F)F)c1
InChIKey: XXIAFJWOWGWCTE-JTQLQIEISA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 341.13, ALogP 2.37, HBA 3, HBD 3, PSA 75.35, QED 0.58
Compound (SMILES): O[C@@H]1c2ccc(F)cc2C[C@H]1N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: HVYKQLWDJZYOQY-UYAOXDASSA-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 = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 370.42, ALogP 2.38, HBA 5, HBD 1, PSA 45.17, QED 0.88
Compound (SMILES): C[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: MRGDOZGZFFCDRJ-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells by Ca2+ uptake assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 419.62, ALogP 4.08, HBA 3, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): Cc1ccnc2nc(-c3ccc(Cl)cc3)cc(O)c12
InChIKey: CDDBFXDYCBYDPU-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 270.72, ALogP 3.96, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): N=C(N)c1ccc(Oc2cccc(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: VATCDKFGSBVBMX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 347.38, ALogP 3.23, HBA 5, HBD 4, PSA 131.09, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3F)c3ccccc3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1
InChIKey: GWKWFUNKYXSZQP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]Cholecystokinin-8 (125I-CCK-8) binding to Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 567.67, ALogP 5.11, HBA 4, HBD 2, PSA 94.11, QED 0.45
Compound (SMILES): CCCCCCCCCCCCn1nnc(N(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1
InChIKey: VGOIOMRNPIXNIH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Compound was tested for its ability to penetrate the cell wall and inhibit macrophage ACAT in cell culture using murine IC-21 macrophages (MAI)
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 538.69, ALogP 6.99, HBA 8, HBD 1, PSA 103.63, QED 0.18
Compound (SMILES): CCCOC(=O)N[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: KPSREJUIWGMDLW-ZTTXAYQISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 712.93, ALogP 4.94, HBA 8, HBD 6, PSA 183.77, QED 0.13
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: ZXIHYCYAQUQHSG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 397.39, ALogP 3.82, HBA 5, HBD 4, PSA 131.09, QED 0.37
Compound (SMILES): Cc1ccc(-c2cc(O)c3cc(C)cnc3n2)cc1
InChIKey: BJACOIZTTMUXJX-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 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 250.3, ALogP 3.62, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): N=C(N)c1cccc(Oc2cccc(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: WNTHPCMKWFKFIU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.38, ALogP 3.23, HBA 5, HBD 4, PSA 131.09, QED 0.4
Compound (SMILES): Cc1c(F)c(Nc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: WFNZWAUCNYWALG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 396.4, ALogP 3.77, HBA 5, HBD 5, PSA 133.89, QED 0.32
Compound (SMILES): N=C(N)c1cccc(OC2N=C(Oc3cccc(C(=N)N)n3)CNC2=O)c1
InChIKey: PWTAVJTYNIFGIS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 367.37, ALogP -0.04, HBA 7, HBD 5, PSA 172.55, QED 0.37
Compound (SMILES): N=C(N)c1ccc2[nH]c(CCCCCCCCc3nc4cc(C(=N)N)ccc4[nH]3)nc2c1
InChIKey: JRFGXXLXDHLUEU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 430.56, ALogP 4.13, HBA 4, HBD 6, PSA 157.1, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: BQWHGKILBWBBEZ-NSOVKSMOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: The compound was evaluated for inhibition of cathepsin B from human liver
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 543.66, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OCCN(C)C
InChIKey: JQPAAZWPAWJQPM-LJADHVKFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 741.97, ALogP 4.09, HBA 9, HBD 6, PSA 187.01, QED 0.12
Compound (SMILES): CC(/N=C(\S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: MRGDOZGZFFCDRJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells by Ca2+ uptake assay
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 419.62, ALogP 4.49, HBA 3, HBD 3, PSA 70.56, QED 0.37
Compound (SMILES): CCN(CC)c1nc2sc(C)c(C)c2c(=O)o1
InChIKey: HMMASMRUGGJUPA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity AChE from Electrophorus electricus using ATCh substrate and DTNB by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.34, ALogP 2.71, HBA 5, HBD 0, PSA 46.34, QED 0.84
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(N(C)c2cccc(C(=N)N)c2)c1F
InChIKey: ICDINSHVIKUFIQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 410.43, ALogP 3.8, HBA 5, HBD 4, PSA 125.1, QED 0.36
Compound (SMILES): N=C(N)c1cccc(Oc2c[n+]([O-])cc(Oc3cccc(C(=N)N)n3)n2)c1
InChIKey: FQVXKUYRRBORTQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.35, ALogP 1.26, HBA 7, HBD 4, PSA 170.92, QED 0.22
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OCCCN(C)C
InChIKey: XDRYTUHSOPGYMQ-ZZTWKDBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at a pH of 7.4
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 756, ALogP 4.48, HBA 9, HBD 6, PSA 187.01, QED 0.11
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: PZOHOALJQOFNTB-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.37, ALogP 5.85, HBA 2, HBD 1, PSA 50.19, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1ccccc1[N+](=O)[O-]
InChIKey: HSLDNWXWECCTSZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of P[3H]-AVP from isolated rat kidney medullary V2 receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.46, ALogP 4.25, HBA 6, HBD 1, PSA 110.37, QED 0.37
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1cc(Br)ccc1Cl
InChIKey: WNNAYDIGWUJPCV-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of P[3H]-AVP from isolated rat kidney medullary V2 receptor
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 521.8, ALogP 5.76, HBA 4, HBD 1, PSA 67.23, QED 0.37
Compound (SMILES): Cc1c(NC2=NCCN2)ccc2nccnc12
InChIKey: QZUXRMOPAGPTIY-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Compound was tested in vitro for binding affinity against Alpha-2B adrenergic receptor from cloned rat RNG receptor transfected into Chinese hamster ovary (CHO) cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 227.27, ALogP 1.31, HBA 5, HBD 2, PSA 62.2, QED 0.77
Compound (SMILES): CCN1c2ncccc2-c2nnc(CN(C)C)n2-c2cccnc21
InChIKey: YHUOIAHLKZMAAV-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 rN.dN template primer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.39, ALogP 2.26, HBA 7, HBD 0, PSA 62.97, QED 0.74
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1cc(-c2ccccn2)ccc1Cl
InChIKey: SFCXLGBRMCWKLH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of P[3H]-AVP from isolated rat kidney medullary V2 receptor
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 519.99, ALogP 6.06, HBA 5, HBD 1, PSA 80.12, QED 0.31
Compound (SMILES): CCCCCCCCCCCCn1nnc(N(C(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)n1
InChIKey: BDTOUKJDASDLPQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Compound was tested for its ability to penetrate the cell wall and inhibit macrophage ACAT in cell culture using murine IC-21 macrophages (MAI)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 532.78, ALogP 9.21, HBA 5, HBD 1, PSA 75.94, QED 0.19
Compound (SMILES): N=C(N)c1ccc(Oc2cccc(Oc3ccccc3C(=N)N)n2)cc1
InChIKey: OWCKBLKNIPDMGZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 347.38, ALogP 3.23, HBA 5, HBD 4, PSA 131.09, QED 0.4
Compound (SMILES): CCOC(=O)c1cc(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=N)N)c2)c1
InChIKey: ZCRCATCUHFHFSU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 419.44, ALogP 3.41, HBA 7, HBD 4, PSA 157.39, QED 0.25
Compound (SMILES): CCCOc1ccc2[nH]c3cnc(C(=O)OCC)c(COC)c3c2c1
InChIKey: WRXDVVALWQGPMW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 342.4, ALogP 3.83, HBA 5, HBD 1, PSA 73.44, QED 0.66
Compound (SMILES): CCc1nnc2n1-c1cccnc1N(CC)c1ncccc1-2
InChIKey: BFEYUIJMYIIFFO-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 rN.dN template primer
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.35, ALogP 2.76, HBA 6, HBD 0, PSA 59.73, QED 0.73
Compound (SMILES): CNC(=O)c1cc(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=N)N)c2)c1
InChIKey: LXBBMGAPPDOCAP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 404.43, ALogP 2.59, HBA 6, HBD 5, PSA 160.19, QED 0.3
Compound (SMILES): Oc1cc(-c2ccc(F)cc2)nc2ncc(Cl)cc12
InChIKey: UHXBIVBUQZJQAF-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.68, ALogP 3.79, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(O)c3cc(C)cnc3n2)cc1
InChIKey: WAQCUFMSLSYOIU-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 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 266.3, ALogP 3.32, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(O)c3c(C)cc(C)nc3n2)cc1
InChIKey: JMIJQUSJCPEKAN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 3.93, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIKey: QTANTQQOYSUMLC-UHFFFAOYSA-O
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.41, ALogP 4.13, HBA 2, HBD 2, PSA 55.92, QED 0.33
Compound (SMILES): N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3[nH]2)cc1
InChIKey: FWBHETKCLVMNFS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 8370 nM (pChEMBL 5.079999923706055)
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 concentration against HMG-CoA reductase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory constant for the inhibition of human Endothelial nitric oxide synthase
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory constant for the inhibition of human Endothelial nitric oxide synthase
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
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 beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 266.3, ALogP 3.32, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: STJMRWALKKWQGH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.19, ALogP 3, HBA 3, HBD 3, PSA 58.28, QED 0.74
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: SP-induced [Ca2+] mobilization in CHO cells expressing human Tachykinin receptor 1
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory constant for the inhibition of human Endothelial nitric oxide synthase
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 236.28, ALogP 0, HBA 3, HBD 4, PSA 113.73, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc(O)c3ccc(C)nc3n2)cc1
InChIKey: WNRSEVILQWFXHS-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 250.3, ALogP 3.62, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): N=C(N)c1cccc(Oc2cc(C(N)=O)cc(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: BCFJMQFQKRGACT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 390.4, ALogP 2.33, HBA 6, HBD 5, PSA 174.18, QED 0.31
Compound (SMILES): Cc1ccc(-c2cc(O)c3c(C)ccnc3n2)cc1
InChIKey: YMGBUMKFZOUPGE-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 = 2884.03 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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 605.69, ALogP -2.1, HBA 8, HBD 8, PSA 251.91, QED 0.1
Compound (SMILES): N=C(N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1
InChIKey: KKJYVDXDZURHMA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin 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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki > 100000 nM (pChEMBL 4)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound (isomer) was tested in the absence of light for inhibitory activity against thrombin.
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): N=C(N)c1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(Cl)cc2Cl)c1
InChIKey: VBRBATJVFAKEBY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 416.27, ALogP 4.54, HBA 5, HBD 4, PSA 131.09, QED 0.35
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta I
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.51, ALogP 4.09, HBA 9, HBD 4, PSA 150.59, QED 0.27
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human recombinant Calpain 1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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 rN.dN template primer
Measurement: IC50 = 62600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 306.37, ALogP 3.32, HBA 6, HBD 0, PSA 59.73, QED 0.73
Compound (SMILES): CN(C1CCN2CCc3c(oc4ccccc34)C2C1)S(=O)(=O)CCO
InChIKey: KPPZSBMFUSDGBU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Evaluated for its ability to displace [3H]prazosin from alpha-1-Adrenoceptor of calf cerebral cortex
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 364.47, ALogP 1.75, HBA 5, HBD 1, PSA 73.99, QED 0.89
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), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 657.79, ALogP 8.47, HBA 6, HBD 2, PSA 92.37, QED 0.09
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N)nc21
InChIKey: CWCLGIJGJSHBLC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 321.17, ALogP 2.88, HBA 5, HBD 1, PSA 73.8, QED 0.75
Compound (SMILES): c1cnc2cc(NC3=NCCN3)ccc2n1
InChIKey: PVKUNRLEOHFACD-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity for human Alpha-2B adrenergic receptor from cultured Y-1 cells using [3H]rauwolscine
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 213.24, ALogP 1, HBA 5, HBD 2, PSA 62.2, QED 0.74
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). Tubulin concentration was 1 uM
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 308.36, ALogP 3.93, HBA 2, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CNC(=O)Nc1ccc(Oc2cccc(C(=N)N)c2)nc1Oc1cccc(C(=N)N)c1
InChIKey: AMVVAPIBSORRDI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition activity against human thrombin (FIIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 419.45, ALogP 2.99, HBA 6, HBD 6, PSA 172.22, QED 0.25