lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=N)NC[C@@H](F)CC[C@H](N)C(=O)O
InChIKey: JCNDIEMMUWNKKT-BQBZGAKWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition concentration against Inducible nitric oxide synthase (iNOS) at 10 uM concentration
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 205.23, ALogP 0.1, HBA 3, HBD 4, PSA 99.2, QED 0.36
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSC)NC(=O)CS
InChIKey: OBGMWYHOGUQCPX-GJZGRUSLSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-3 (MMP-3) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 408.55, ALogP 0.72, HBA 5, HBD 5, PSA 103.09, QED 0.39
Compound (SMILES): CNc1ccccc1
InChIKey: AFBPFSWMIHJQDM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 107.16, ALogP 1.73, HBA 1, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): CC(=N)NC[C@@H](F)CC[C@@H](N)C(=O)O
InChIKey: JCNDIEMMUWNKKT-NKWVEPMBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition concentration against Inducible nitric oxide synthase (iNOS) at 10 uM concentration
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 205.23, ALogP 0.1, HBA 3, HBD 4, PSA 99.2, QED 0.36
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCCCC3)[C@@H]12
InChIKey: ANBSDISLLOPZAN-HMGBVJPOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 333.52, ALogP 4.26, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): COC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIKey: IXBBSGVZUPOAKN-UHFFFAOYSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Tested for time independent inhibition constant against porcine pepsin
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 443.59, ALogP 1.13, HBA 6, HBD 4, PSA 133.83, QED 0.32
Compound (SMILES): CCn1c(=O)n(CC)c2cc(-c3ccnn3-c3cccc(C)c3)ccc21
InChIKey: XHAOCYLGIWUQKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 346.43, ALogP 4, HBA 5, HBD 0, PSA 44.75, QED 0.56
Compound (SMILES): Cc1cccc(-n2cncc2-c2ccc3c(c2)n(C)c(=O)n3C)c1
InChIKey: GPHWUGSPORKPQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 318.38, ALogP 3.04, HBA 5, HBD 0, PSA 44.75, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](CO)C(=O)O
InChIKey: GHWMOQMDESTBOY-YTFSRNRJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ETA receptor from dog spleen membranes using [125I]ET1 as radioligand.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 543.67, ALogP 1.77, HBA 6, HBD 5, PSA 153, QED 0.29
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCC(O)CC3)[C@@H]12
InChIKey: AKFIRFVMMKACOO-LUGRNRNJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 349.52, ALogP 3.23, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCCC(C)(C)C3)[C@@H]12
InChIKey: KEEHNWJFNGQLMW-AUYGFBLUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 361.57, ALogP 4.89, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): CC(C)CC(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C)C(C)C
InChIKey: IWEIXCQHQGMZNF-UHFFFAOYSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Tested for time independent inhibition constant against porcine pepsin
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 399.58, ALogP 1.98, HBA 4, HBD 4, PSA 107.53, QED 0.4
Compound (SMILES): COc1ccc(COC(=O)[C@@H](N)CSCC2CCCCC2)cc1
InChIKey: KOQGGGZFCVKAOK-KRWDZBQOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channels in IMR-32 cells.
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 337.49, ALogP 3.38, HBA 5, HBD 1, PSA 61.55, QED 0.74
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)CCC(C)(C)C
InChIKey: GZRNNHCCNOMIAZ-NSOVKSMOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 551.77, ALogP 5.63, HBA 5, HBD 2, PSA 87.74, QED 0.26
Compound (SMILES): COc1ccc(COC(=O)[C@H](CSCC2CCCCC2)NC(=O)C2CCCC2)cc1
InChIKey: BPEYIOCYFULLJL-QFIPXVFZSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channels in IMR-32 cells.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 433.61, ALogP 4.73, HBA 5, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C(=O)O
InChIKey: ULOYTCQWJLCDKJ-OAQYLSRUSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against topoisomerase I obtained from calf thymus
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 392.37, ALogP 1.78, HBA 7, HBD 2, PSA 118.72, QED 0.5
Compound (SMILES): Cn1c(=O)n(C)c2cc(-c3[nH]c(-c4cccs4)nc3-c3cccc(F)c3)ccc21
InChIKey: NJSGNDVHWHLURE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 404.47, ALogP 4.8, HBA 5, HBD 1, PSA 55.61, QED 0.47
Compound (SMILES): CCCCc1nc(N2CCNCC2)nc(N2CCN(c3ccc(Cl)cc3)CC2)n1
InChIKey: HPOMYLIEVFUSDS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesteryl ester transfer protein
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 415.97, ALogP 2.6, HBA 7, HBD 1, PSA 60.42, QED 0.78
Compound (SMILES): Clc1ccc(N2CCN(c3nc(C#Cc4ccccc4)nc(N4CCNCC4)n3)CC2)cc1
InChIKey: UYQQZWNQRDLNMZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesteryl ester transfer protein
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 459.99, ALogP 2.66, HBA 7, HBD 1, PSA 60.42, QED 0.6
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3ccc(Cl)cc32)C1=O
InChIKey: CAPXIQOXHRNLJP-LFIBNONCSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.81, ALogP 1.76, HBA 7, HBD 2, PSA 114.7, QED 0.53
Compound (SMILES): Cn1c(=O)n(C)c2cc(-c3[nH]cnc3-c3ccc(F)cc3)ccc21
InChIKey: JDMFPRZQWMYJBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 322.34, ALogP 3.07, HBA 4, HBD 1, PSA 55.61, QED 0.62
Compound (SMILES): C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: LJLXQHHFAKVTNP-HNNXBMFYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.35, ALogP 2.77, HBA 4, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCOCC3)[C@@H]12
InChIKey: JAETUXLDWVGPIH-UDFCFZJOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 335.49, ALogP 3.1, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)NCCCOP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: CKAWUTLAQPXABN-OFJDXLRISA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14643
Assay: Dissociation constant using IP3-binding domain (IBD) of human Type 1 inositol 1,4,5-trisphosphate receptor
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 747.52, ALogP 1.97, HBA 11, HBD 9, PSA 279.07, QED 0.05
Compound (SMILES): O=C(NCCCOP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)c1cccc2ccccc12
InChIKey: JMWWGXHLXVIIHF-PXRSPZQOSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14643
Assay: Dissociation constant using IP3-binding domain (IBD) of human Type 1 inositol 1,4,5-trisphosphate receptor
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 631.36, ALogP -0.49, HBA 11, HBD 9, PSA 279.07, QED 0.11
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnnn2-c2ccc(F)c(F)c2)cc1
InChIKey: UDIIPNKJLCADTC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.32, ALogP 2.01, HBA 6, HBD 0, PSA 77.74, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nnnc2-c2ccc(F)c(F)c2)cc1
InChIKey: HUSJYWXNWVRFER-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.32, ALogP 2.01, HBA 6, HBD 0, PSA 77.74, QED 0.73
Compound (SMILES): CC1CN(CCC[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@H]23)C(C)CN1
InChIKey: IOQZWNCABFVBOY-NQFQZQQSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 362.56, ALogP 3.45, HBA 4, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): N=C(N)Nc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: SKLGBXHPRZXVIX-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity against C5a anaphylatoxin chemotactic receptor assayed on human monocyte cell line U937
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.42, ALogP 4.15, HBA 3, HBD 3, PSA 80.36, QED 0.44
Compound (SMILES): CC=O
InChIKey: IKHGUXGNUITLKF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 44.05, ALogP 0.21, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): COc1cccc(-c2cnc3cc(-c4ccccc4)ccn23)n1
InChIKey: SEHAGTLVTCRMHP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated phosphorylation of KDR on tyrosine residues in human kidney cells expressing vascular endothelial growth factor receptor 2
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 301.35, ALogP 4.07, HBA 4, HBD 0, PSA 39.42, QED 0.57
Compound (SMILES): CC[C@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
InChIKey: SBLDAZIMWDKEMA-HPMAGDRPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 666.86, ALogP 3.65, HBA 7, HBD 5, PSA 165.75, QED 0.21
Compound (SMILES): CC[C@H](C)CNC(=O)[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: RKOIBWKDIYVOLD-QBOWUWCZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 724.99, ALogP 5.21, HBA 7, HBD 6, PSA 174.54, QED 0.12
Compound (SMILES): O=C(O)/C=C/C(O)C1CCCCC1
InChIKey: CGIACWYLNZMXMN-VOTSOKGWSA-N
Target: Gamma-hydroxybutyrate receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RY99
Assay: Binding affinity towards [3H]GHB binding site
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 184.23, ALogP 1.57, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)O
InChIKey: SZNLKILVMCHHSD-OZFNKYQOSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.47, ALogP 6.22, HBA 1, HBD 1, PSA 37.3, QED 0.38
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccccc1
InChIKey: SQBOSZXDOHQFAA-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition concentration against HIV-1 protease
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 538.64, ALogP 4.74, HBA 5, HBD 2, PSA 82.47, QED 0.3
Compound (SMILES): CN1CCCC([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: SNOAGTBFNMJEBZ-IBDZFHDISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 652.84, ALogP 3.26, HBA 7, HBD 5, PSA 165.75, QED 0.22
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)CS
InChIKey: QNARFGGMEFFQAS-IRXDYDNUSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-3 (MMP-3) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 404.54, ALogP 1.4, HBA 4, HBD 5, PSA 103.09, QED 0.41
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(CO)cc1
InChIKey: HEAYIJDVUJVRRR-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Tested for binding affinity to Cannabinoid receptor 1
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 409.61, ALogP 7.26, HBA 2, HBD 2, PSA 49.33, QED 0.22
Compound (SMILES): Cc1cc2c3c(N)nc(N)nc3ccc2n1C(C)C
InChIKey: WTYUZEFAFVALJC-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 2562 nM (pChEMBL 5.590000152587891)
Descriptors: MW 255.32, ALogP 2.64, HBA 5, HBD 2, PSA 82.75, QED 0.7
Compound (SMILES): CCc1cc2c3c(N)nc(N)nc3ccc2n1CC
InChIKey: HBRNPAQKCVTVRI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Dihydrofolate reductase enzyme from Candida albicans
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 255.32, ALogP 2.33, HBA 5, HBD 2, PSA 82.75, QED 0.74
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2cccc(Cl)c2C)n1
InChIKey: LIRPGSNQMOFUBQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 394.98, ALogP 5.58, HBA 6, HBD 3, PSA 74.79, QED 0.3
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)c1ccccc1NS(=O)(=O)c1cc(Cl)sc1Cl
InChIKey: NVCGWLCECLMZCC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity towards cytochrome P450 2C9
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 459.38, ALogP 4.46, HBA 6, HBD 2, PSA 93.09, QED 0.59
Compound (SMILES): CO[C@]1(C)C[C@H](c2ccccc2)C2C(=O)Oc3ccccc3C2O1
InChIKey: AEOODTLWMHKEOP-GIESBBMHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity towards cytochrome P450 2C9
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.38, ALogP 3.83, HBA 4, HBD 0, PSA 44.76, QED 0.62
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C2
InChIKey: ZUQBAQVRAURMCL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Compound was evaluated for competitive inhibition of recombinant mouse thymidylate synthase
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 443.46, ALogP 1.03, HBA 8, HBD 6, PSA 187.76, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)O
InChIKey: LIOKMIQQPDDTNO-UPRLRBBYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 604.75, ALogP 3.41, HBA 6, HBD 4, PSA 145.66, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: PITCHIBGLRHGTD-ZGIBFIJWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ETA receptor from dog spleen membranes using [125I]ET1 as radioligand.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 603.76, ALogP 4.02, HBA 5, HBD 4, PSA 132.77, QED 0.25
Compound (SMILES): COc1ccc(COC(=O)[C@H](CSCC2CCCCC2)NC(=O)CC(C)C)cc1
InChIKey: AISIALODNZSDFP-NRFANRHFSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channels in IMR-32 cells.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.6, ALogP 4.58, HBA 5, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): NC1=NC(c2ccccc2)Nc2ccccc21
InChIKey: VRHGJUOMOHIJKK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 223.28, ALogP 2.52, HBA 3, HBD 2, PSA 50.41, QED 0.78
Compound (SMILES): O=C(O)C(CS)NC1CCCCC1
InChIKey: HIXDNSSPKFYZIW-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 203.31, ALogP 1.29, HBA 3, HBD 3, PSA 49.33, QED 0.6
Compound (SMILES): O=C(O)[C@@H](CS)NC1CCCCC1
InChIKey: HIXDNSSPKFYZIW-MRVPVSSYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 203.31, ALogP 1.29, HBA 3, HBD 3, PSA 49.33, QED 0.6
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: BXHUKLRILSLHBB-UTALAWHWSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1276.56
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: ZXTQHXWZPZAIEV-GMIRWQTLSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1290.59
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: WDEOOVTYJIBQCU-PVEGFDORSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1218.53
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3ccc(F)cc32)C1=O
InChIKey: BEOUZOQTTSXGRW-LFIBNONCSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.36, ALogP 1.24, HBA 7, HBD 2, PSA 114.7, QED 0.54
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3ccccc32)C1=O
InChIKey: NMDGEPVFVYVILO-LFIBNONCSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 392.37, ALogP 1.1, HBA 7, HBD 2, PSA 114.7, QED 0.55
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3ccc(F)cc32)C1=O
InChIKey: BEOUZOQTTSXGRW-HZBHDWBUSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.36, ALogP 1.24, HBA 7, HBD 2, PSA 114.7, QED 0.54
Compound (SMILES): CCOC(=O)/C=C1\CC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RZNQMKRGLQLJKF-HMMYKYKNSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 457.53, ALogP 4.27, HBA 6, HBD 1, PSA 101.07, QED 0.44
Compound (SMILES): CN(C)C(=O)OC1=CCCN(C)C1COC(=O)C(C)(c1ccccc1)c1ccccc1
InChIKey: VIDNTYNTQCPFGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory activity against Acetylcholinesterase (AChE)
Measurement: Ki = 45900.1 nM (pChEMBL 4.340000152587891)
Descriptors: MW 422.53, ALogP 3.82, HBA 5, HBD 0, PSA 59.08, QED 0.66
Compound (SMILES): COc1ccccc1-c1cc(-c2cccc(NC(=O)C(O)CCC(=O)[O-])c2)c(C#N)c(N)n1.[Na+]
InChIKey: YYGDJLHYJQEMPU-UHFFFAOYSA-M
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.46, ALogP 3.04, HBA 7, HBD 4, PSA 158.56, QED 0.41
Compound (SMILES): CSc1[nH]c2cc(O)cc3c2c1C[C@@H]1[C@@H]3C=C(C)CN1C
InChIKey: DRWMVKDLMQSXBF-IAQYHMDHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 300.43, ALogP 3.5, HBA 3, HBD 2, PSA 39.26, QED 0.63
Compound (SMILES): CSc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C=C(CO)CN1C
InChIKey: PRQOGIVBHQWVIM-IUODEOHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 300.43, ALogP 2.76, HBA 3, HBD 2, PSA 39.26, QED 0.66
Compound (SMILES): c1ccc(-c2ccn3c(-c4nccs4)cnc3c2)cc1
InChIKey: XZNTVQFNIAJJIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated phosphorylation of KDR on tyrosine residues in human kidney cells expressing vascular endothelial growth factor receptor 2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 277.35, ALogP 4.12, HBA 4, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): c1ccc(-c2ccn3c(-c4cnsc4)cnc3c2)cc1
InChIKey: KOQBRNKLIOXEMJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated phosphorylation of KDR on tyrosine residues in human kidney cells expressing vascular endothelial growth factor receptor 2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 277.35, ALogP 4.12, HBA 4, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): O=C(O)[C@@H](CS)NCCc1ccccc1
InChIKey: TZUOMPROKVAFNT-SNVBAGLBSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 225.31, ALogP 1.2, HBA 3, HBD 3, PSA 49.33, QED 0.64
Compound (SMILES): Cc1cccc(-c2nc(C3CCNCC3)[nH]c2-c2ccc3c(c2)n(C)c(=O)n3C)c1
InChIKey: FCMPDTKSOYPNKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.51, ALogP 3.71, HBA 5, HBD 2, PSA 67.64, QED 0.55
Compound (SMILES): CCn1c(=O)n(CC)c2cc(-c3[nH]c(-c4cccnc4)nc3-c3cccc(C)c3)ccc21
InChIKey: SZIMRDXGLARAFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 423.52, ALogP 5.27, HBA 5, HBD 1, PSA 68.5, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)NCCCC(=O)O
InChIKey: CSFPMIPVKVIPJG-BJKOFHAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ETA receptor from dog spleen membranes using [125I]ET1 as radioligand.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 541.69, ALogP 3.19, HBA 5, HBD 4, PSA 132.77, QED 0.31
Compound (SMILES): NC1=NC(c2ccco2)Nc2c(F)ccc(F)c21
InChIKey: CEFKRUHXJVFJLI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 249.22, ALogP 2.39, HBA 4, HBD 2, PSA 63.55, QED 0.82
Compound (SMILES): NC1=NC2(CCNCC2)Nc2ccccc21
InChIKey: YSIFOLULMFTZKL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 ~ 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 216.29, ALogP 0.9, HBA 4, HBD 3, PSA 62.44, QED 0.6
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@@H]3CCCN3)c21
InChIKey: NOCXREGHIRXAHY-PBBNAPBQSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) in presence of ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 351.38, ALogP 2.76, HBA 3, HBD 3, PSA 66.15, QED 0.58
Compound (SMILES): CCn1c(=O)n(CC)c2cc(-c3[nH]cnc3-c3ccccc3)ccc21
InChIKey: FCDUOXMHWBYUNK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 332.41, ALogP 3.9, HBA 4, HBD 1, PSA 55.61, QED 0.62
Compound (SMILES): CCn1c(=O)n(CC)c2cc(-c3[nH]cnc3-c3cccc(C)c3)ccc21
InChIKey: CLUFFZOVORVVIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.43, ALogP 4.21, HBA 4, HBD 1, PSA 55.61, QED 0.6
Compound (SMILES): COc1ccccc1C(Oc1cc(OCc2ccsc2)ccc1C#N)C(=O)O
InChIKey: KLGOTHVVBCZAAC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 395.44, ALogP 4.41, HBA 6, HBD 1, PSA 88.78, QED 0.61
Compound (SMILES): CC(C)(C)CC(SC1CCCCC1)c1c(O)cc(-c2ccccc2)oc1=O
InChIKey: XOMLSGLFNOYRSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit purified recombinant HIV-1 protease.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.56, ALogP 6.56, HBA 4, HBD 1, PSA 50.44, QED 0.63
Compound (SMILES): CCc1cc2c3c(N)nc(N)nc3ccc2n1C(C)CC
InChIKey: YXDFKDLEMSYJPR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Dihydrofolate reductase enzyme from Candida albicans
Measurement: Ki < 0.05 nM (pChEMBL 10.300999641418457)
Descriptors: MW 283.38, ALogP 3.28, HBA 5, HBD 2, PSA 82.75, QED 0.77
Compound (SMILES): CN(C)C(=O)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
InChIKey: LOFRXZITDCNQHA-LJWNLINESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 626.8, ALogP 2.87, HBA 7, HBD 5, PSA 165.75, QED 0.22
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: ZQKNWAOHEDTKOE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 598.72, ALogP 5.55, HBA 7, HBD 0, PSA 85.38, QED 0.29
Compound (SMILES): CN(C)CC1C2CCC(CC2)C1c1cccc(Cl)c1
InChIKey: XAYGSYISSLIYTN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 277.84, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCC1C2CCC(CC2)C1c1ccc(N)cc1
InChIKey: PXLQESYVKGYUPE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory binding activity against rat striatal tissue using [3H]WIN-35248 as the radioligand.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 230.35, ALogP 2.75, HBA 2, HBD 2, PSA 52.04, QED 0.77
Compound (SMILES): CC(C)=CCC/C(C)=C/C(=O)O
InChIKey: ZHYZQXUYZJNEHD-VQHVLOKHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 168.24, ALogP 2.76, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: ZMFXVCGOYICISL-HOTGVXAUSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-3 (MMP-3) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.46, ALogP 1.4, HBA 3, HBD 3, PSA 87.3, QED 0.63
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1NCCCCCCNC(=O)CCNc1ccc([N+](=O)[O-])c2nonc12
InChIKey: NSHUXWQVOSVLFN-LHEWISCISA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: The compound was evaluated for the inhibition of binding of [125I]-CGP 42112A to AT2 receptor
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 813.92, ALogP 6.44, HBA 12, HBD 4, PSA 210.65, QED 0.04
Compound (SMILES): O=C(N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1)C1CCCN1C(=O)OCc1ccccc1
InChIKey: LZKLRYNDKQXBDX-TZYYSAMKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 554.74, ALogP 6.01, HBA 5, HBD 2, PSA 73.91, QED 0.3
Compound (SMILES): O=C(N[C@H](CC1C=Nc2ccccc21)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1)OCc1ccccc1
InChIKey: NVGYFAPGGPROBP-QGVLECBASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 643.83, ALogP 7.39, HBA 6, HBD 3, PSA 95.06, QED 0.13
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)N(C)c3ccccc32)C1=O
InChIKey: ILBSKMLUXMEINN-SFQUDFHCSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.39, ALogP 1.13, HBA 7, HBD 1, PSA 105.91, QED 0.56
Compound (SMILES): CNC(CS)C(=O)O
InChIKey: DVOOXRTYGGLORL-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 135.19, ALogP -0.41, HBA 3, HBD 3, PSA 49.33, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cc(C(=O)O)c2ccccc2c1
InChIKey: ZVEKCCKXWHSPTF-LADMEODRSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 738.74, ALogP 4.16, HBA 8, HBD 5, PSA 208.51, QED 0.15
Compound (SMILES): CC1N=C(N)c2ccccc2N1
InChIKey: BFASSLCZFJPKRD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 161.21, ALogP 1.16, HBA 3, HBD 2, PSA 50.41, QED 0.6
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(C(=O)O)c(O)c2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: WIQZIYIKHUYFHG-SVBPBHIXSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain binding in ELISA
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 703.75, ALogP 1.28, HBA 8, HBD 8, PSA 254.32, QED 0.08
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(C(F)(F)C(=O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: NLLHKIHZRXWCPN-NSOVKSMOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain binding in plasmon resonance assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 737.76, ALogP 2.06, HBA 7, HBD 7, PSA 234.09, QED 0.08
Compound (SMILES): CC(C)CC(SCc1ccccc1)c1c(O)cc(-c2ccccc2)oc1=O
InChIKey: PIVCSFQAABPVOR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit purified recombinant HIV-1 protease.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 380.51, ALogP 6.03, HBA 4, HBD 1, PSA 50.44, QED 0.54
Compound (SMILES): NCCc1c[nH]c2ccc(-c3cccs3)cc12
InChIKey: KULFBKTWESBCBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 242.35, ALogP 3.4, HBA 2, HBD 2, PSA 41.81, QED 0.73
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-c3cccs3)cc12
InChIKey: TVWNCILTLJAONV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 270.4, ALogP 4, HBA 2, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-c3ccsc3)cc12
InChIKey: LFSZRZQJRBZNHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 270.4, ALogP 4, HBA 2, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3ccccc32)C1=O
InChIKey: NMDGEPVFVYVILO-HZBHDWBUSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.37, ALogP 1.1, HBA 7, HBD 2, PSA 114.7, QED 0.55
Compound (SMILES): CCOC(=O)/C=C1\CC2(CCCCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KUOPXAMNIUELJT-OQKWZONESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 485.59, ALogP 5.05, HBA 6, HBD 1, PSA 101.07, QED 0.39
Compound (SMILES): COc1cccc(Nc2nc(-c3cc(C(=N)N)sc3SC)cs2)c1
InChIKey: FDRDCAYYXVHESU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 376.53, ALogP 4.63, HBA 7, HBD 3, PSA 84.02, QED 0.33
Compound (SMILES): CC(C)NC(CS)C(=O)O
InChIKey: AIFYCUKWFYJXJO-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 163.24, ALogP 0.37, HBA 3, HBD 3, PSA 49.33, QED 0.52
Compound (SMILES): CCCNC(CS)C(=O)O
InChIKey: GRSMEHYGTYJDFA-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 163.24, ALogP 0.37, HBA 3, HBD 3, PSA 49.33, QED 0.51
Compound (SMILES): N#Cc1ccc(OCc2ccsc2)cc1OC(C(=O)O)c1ccc(Cl)cc1
InChIKey: STLGRFHAKOMLLN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.86, ALogP 5.06, HBA 5, HBD 1, PSA 79.55, QED 0.6
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc[nH]1
InChIKey: NFKFSJOBVZCTGQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibitory activity against monoamine oxidase A in isolated bovine brain mitochondria
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 223.28, ALogP 0.08, HBA 3, HBD 2, PSA 57.36, QED 0.76
Compound (SMILES): C#CCN(C)C(=C)c1ccc[nH]1
InChIKey: YVWDTYUECGGBEI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibitory activity against monoamine oxidase A in isolated bovine brain mitochondria
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 160.22, ALogP 1.55, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): C#CCN(C)C(=O)c1ccc[nH]1
InChIKey: IKQLCRCMGYGVMD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine MAO-A using kinuramine as substrate by fluorometric method
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 162.19, ALogP 0.72, HBA 1, HBD 1, PSA 36.1, QED 0.64
Compound (SMILES): C=C(c1cccn1C)N(C)Cc1ccccc1
InChIKey: LNVHBAJXAOYKTR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibitory activity against monoamine oxidase A in isolated bovine brain mitochondria
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 226.32, ALogP 3.13, HBA 2, HBD 0, PSA 8.17, QED 0.78
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCN(C4CCCCC4)CC3)[C@@H]12
InChIKey: FJUJIAPJEKDAAL-NAAPSUTFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 416.65, ALogP 4.72, HBA 4, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)NCc1nc(C(=O)O)cs1
InChIKey: MPZZEJMYDNCQMW-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ETA receptor from dog spleen membranes using [125I]ET1 as radioligand.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 596.75, ALogP 3.68, HBA 7, HBD 4, PSA 145.66, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCCC1)C(=O)O
InChIKey: SHAXLXFOLCXADY-NXCFDTQHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ETA receptor from dog spleen membranes using [125I]ET1 as radioligand.
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 569.75, ALogP 3.82, HBA 5, HBD 4, PSA 132.77, QED 0.31
Compound (SMILES): N#Cc1ccc(OCc2ccsc2)cc1OC(C(=O)O)c1cccc(Cl)c1
InChIKey: XJTALNZSMSUPEU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 399.86, ALogP 5.06, HBA 5, HBD 1, PSA 79.55, QED 0.6
Compound (SMILES): CCN1CC(C)=C[C@@H]2c3cccc4[nH]c(SC)c(c34)C[C@H]21
InChIKey: OMSKNIVCRKPZKB-CZUORRHYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 298.46, ALogP 4.18, HBA 2, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): N#Cc1c(-c2ccc(NC(=O)CCCC(=O)[O-])cc2)cc(-c2ccccc2O)nc1N.[Na+]
InChIKey: JVARBFKGSGUUQC-UHFFFAOYSA-M
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.44, ALogP 3.77, HBA 6, HBD 4, PSA 149.33, QED 0.46
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: ZQVMWEUYRSPUDJ-LAXQBBDWSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 875.03, ALogP 4.93, HBA 14, HBD 4, PSA 218.19, QED 0.12
Compound (SMILES): COc1ccc(-c2cnc3cc(-c4ccccc4)ccn23)cn1
InChIKey: NNVZANSRDHCDLK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylation of poly-Glu/Tyr (4:1) peptide substrate by VEGF-receptor 2 (KDR) kinase
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 301.35, ALogP 4.07, HBA 4, HBD 0, PSA 39.42, QED 0.57
Compound (SMILES): c1ccc(-c2ccn3c(-c4cccnc4)cnc3c2)cc1
InChIKey: ATOGBWDJZRWYDX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated phosphorylation of KDR on tyrosine residues in human kidney cells expressing vascular endothelial growth factor receptor 2
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 271.32, ALogP 4.06, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): c1ccc(-c2ccn3c(-c4ccccc4)cnc3c2)cc1
InChIKey: GSXRIAKWODYOEN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated phosphorylation of KDR on tyrosine residues in human kidney cells expressing vascular endothelial growth factor receptor 2
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 270.33, ALogP 4.67, HBA 2, HBD 0, PSA 17.3, QED 0.52