lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2S/C(=C/C(=O)OC(C)(C)C)C[C@H]12
InChIKey: NKCXCBJRIHHHST-LFYAHWRRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase (HLE) was determined
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 285.37, ALogP 1.47, HBA 5, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)Cc1ccccc1
InChIKey: PPGWPEJEXSHYJU-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 378.41, ALogP 2.4, HBA 5, HBD 1, PSA 117.82, QED 0.56
Compound (SMILES): C[C@H](Cc1ncc(CCCCC(=O)O)s1)NC[C@H](O)COc1ccccc1
InChIKey: NMTNMGBESHYBOM-CVEARBPZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was tested for its binding affinity against Beta-1 adrenergic receptor in CHO cell membrane using [125I]iodocyanopindolol as the radioligand.
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 392.52, ALogP 2.9, HBA 6, HBD 3, PSA 91.68, QED 0.45
Compound (SMILES): C[C@H](Cc1ncc(CCC(=O)O)s1)NC[C@H](O)COc1ccccc1
InChIKey: RADSZQZWYHKGEG-KGLIPLIRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was tested for its binding affinity against Beta-1 adrenergic receptor in CHO cell membrane using [125I]iodocyanopindolol as the radioligand.
Measurement: Ki = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 364.47, ALogP 2.12, HBA 6, HBD 3, PSA 91.68, QED 0.57
Compound (SMILES): CCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c1OC
InChIKey: ZESXZIMXXRDRDY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 582.69, ALogP 7.63, HBA 9, HBD 0, PSA 110.5, QED 0.09
Compound (SMILES): CS(=O)(=O)c1ccc(C(O)=C2C(=O)CCCC2=O)c(Cl)c1
InChIKey: NNRKAHNGSFUZKF-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibitory activity on pig liver 4-hydroxyphenylpyruvate dioxygenase (HPPD) was evaluated
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 328.77, ALogP 2.33, HBA 5, HBD 1, PSA 88.51, QED 0.51
Compound (SMILES): COc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCCN3CCC(O)CC3)c2c1)C(=O)NC4=O
InChIKey: IHQAQVKWEYAOFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 510.59, ALogP 4.18, HBA 7, HBD 2, PSA 88.73, QED 0.35
Compound (SMILES): COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: DOBMUZRIJOLRKQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Evaluated for binding affinity against recombinant human peripheral cannabinoid receptor 2
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 412.92, ALogP 4.17, HBA 5, HBD 0, PSA 43.7, QED 0.63
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(Cl)c4)c3O)cc2c1
InChIKey: FXYCGUGBTUKHEE-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 419.87, ALogP 4.77, HBA 3, HBD 5, PSA 123.19, QED 0.24
Compound (SMILES): Fc1ncccc1OC[C@@H]1CCN1
InChIKey: GVOOYVOZPRROMP-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for alpha4 beta-2 nAChR using [3H]epibatidine in rat brain
Measurement: Ki = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 182.2, ALogP 0.96, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(C(C)C)C2)C1=O
InChIKey: WEBCNVIMCWFUBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Inhibitory activity on nicotinic acetylcholine receptor alpha3
Measurement: IC50 ~ 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.47, ALogP 2.86, HBA 5, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): CC1(C)SSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LMWQUOGWPFPMBT-MFZPSMAJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 1023.21
Compound (SMILES): C[C@H](Cc1ncc(CCC(=O)O)s1)NCC(O)c1cccc(Cl)c1
InChIKey: PBKVLEACLGKCJH-ZRKZCGFPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was tested for its binding affinity against Beta-1 adrenergic receptor in CHO cell membrane using [125I]iodocyanopindolol as the radioligand.
Measurement: Ki = 58100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 368.89, ALogP 3.07, HBA 5, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): Cc1c(OCCCN2CCN(Cc3cccc(Cl)c3)CC2)ccc2c(O)c3nnnc-3oc12
InChIKey: ZVVPUTHIHTUDJY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: H1-antihistamine activity in guinea pig ileum
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.96, ALogP 3.98, HBA 8, HBD 1, PSA 87.75, QED 0.41
Compound (SMILES): O=C(O)c1ccccn1
InChIKey: SIOXPEMLGUPBBT-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 123.11, ALogP 0.78, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): CC1=C(C(=O)Oc2ccccc2)SC2C(O1)OC(COCc1ccccc1)C(OCc1ccccc1)C2OCc1ccccc1
InChIKey: SHHRARTUCNTDKY-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 624.76, ALogP 7.07, HBA 8, HBD 0, PSA 72.45, QED 0.12
Compound (SMILES): CC(C)C1C(=O)N2CCCC2(O)C2OC(NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)CN12
InChIKey: SXABZWSEWJTRJP-UHFFFAOYSA-N
Target: Vesicular glutamate transporter 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TSF2
Assay: Compound was evaluated for competitive inhibition against Vesicular glutamate transporter (VGLUT), and Ki value was reported.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 626.6, ALogP 3.28, HBA 6, HBD 3, PSA 101.14, QED 0.48
Compound (SMILES): COc1ccc(C/N=C(\N)c2ccc(Cc3c[nH]cn3)cc2)cc1
InChIKey: KOLKLOSMRZWMDM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of N-alpha-methylhistamine binding to histamine H3 receptor of guinea pig brain membranes
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 320.4, ALogP 2.91, HBA 3, HBD 2, PSA 76.29, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NCCNCc1ccccc1
InChIKey: PNZZCQMJGBNHBM-ZEQRLZLVSA-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 channel influx in IMR-32 human neuroblastoma cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 564.82, ALogP 4, HBA 7, HBD 3, PSA 99.77, QED 0.33
Compound (SMILES): CC1(C)SSC[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VLJOHEXYBZWGRW-WFJRCVOASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase.
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 995.19, ALogP -1.74, HBA 15, HBD 13, PSA 359.52, QED 0.06
Compound (SMILES): Cc1c(OCCCN2CCN(Cc3ccccn3)CC2)ccc2c(O)c3nnnc-3oc12
InChIKey: QCDFWFXDGGQUPF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: H1-antihistamine activity in guinea pig ileum
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 434.5, ALogP 2.72, HBA 9, HBD 1, PSA 100.64, QED 0.44
Compound (SMILES): Oc1c2nnnc-2oc2cc(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)ccc12
InChIKey: ZJPZVEHYRKBXFO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: H1-antihistamine activity in guinea pig ileum
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 453.93, ALogP 3.67, HBA 8, HBD 1, PSA 87.75, QED 0.42
Compound (SMILES): Cc1c(OCCCN2CCN(Cc3ccc(Cl)cc3)CC2)ccc2c(O)c3nnnc-3oc12
InChIKey: PNQYYYCEGVVIHB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: H1-antihistamine activity in guinea pig ileum
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 467.96, ALogP 3.98, HBA 8, HBD 1, PSA 87.75, QED 0.41
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: BJZUJRBREKDMAU-RHWOVPMSSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 804.9, ALogP 0.15, HBA 10, HBD 8, PSA 286.94, QED 0.07
Compound (SMILES): CC(c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: CZMLHCKAVIBNFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.04, ALogP 5.18, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C(C)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: AWMYFVQONDTWPK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 442.63, ALogP 4.54, HBA 5, HBD 0, PSA 49.85, QED 0.66
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1
InChIKey: IDFDGLCIRPBHPZ-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 430.42, ALogP 4.03, HBA 5, HBD 5, PSA 166.33, QED 0.13
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(C(=O)O)c4)c3O)cc2c1
InChIKey: GKBRKFXOZNXQPC-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 429.43, ALogP 3.82, HBA 4, HBD 6, PSA 160.49, QED 0.2
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1cccc(N/C(S)=N/c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c1
InChIKey: BNQHZDZAQDLXCJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the inhibition of Opioid receptor mu 1 binding to guinea pig brain membranes, using [3H]- DAMGO as radioligand
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 795.75, ALogP 9.14, HBA 7, HBD 4, PSA 135.68, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCOc1c(OC)c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: IYOZOJWVQOHWLP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 526.67, ALogP 7.97, HBA 7, HBD 2, PSA 98.36, QED 0.14
Compound (SMILES): CC(c1ccc(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: SXJIFPXBFXLADR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 490.69, ALogP 3.93, HBA 6, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): O=C(O)c1cc(C(=O)O)c2cc(-c3ccc(-c4ccccc4)cc3)ccc2n1
InChIKey: BUCHQWQCQPMDKW-UHFFFAOYSA-N
Target: Vesicular glutamate transporter 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TSF2
Assay: Estimated inhibitory conc. against Vesicular glutamate transporter (VGLUT), using Cheng-Prushoff equation
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 369.38, ALogP 4.97, HBA 3, HBD 2, PSA 87.49, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(O)c3cccnc3n2)cc1
InChIKey: RVAMJFMMYXKWAR-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): Cc1ccc(CN2CCN(CCCOc3ccc4c(O)c5nnnc-5oc4c3C)CC2)cc1
InChIKey: IZNBIAVMFAYFTE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Compound was tested for H1-antihistamine activity in guinea pig ileum.
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447.54, ALogP 3.63, HBA 8, HBD 1, PSA 87.75, QED 0.43
Compound (SMILES): COc1ccc(CN2CCN(CCCOc3ccc4c(O)c5nnnc-5oc4c3C)CC2)cc1
InChIKey: LQMWUMCRNDISHZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Compound was tested for H1-antihistamine activity in guinea pig ileum.
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 463.54, ALogP 3.33, HBA 9, HBD 1, PSA 96.98, QED 0.39
Compound (SMILES): CCCCCCCCOc1c(OC)c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: XMWQJFIMOHYPJG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 442.51, ALogP 5.63, HBA 7, HBD 2, PSA 98.36, QED 0.29
Compound (SMILES): CCCCCCOc1c(OC)c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: DYPJZYPWSRIQCF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.45, ALogP 4.85, HBA 7, HBD 2, PSA 98.36, QED 0.38
Compound (SMILES): CC(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCN(C)CC1
InChIKey: APULGHONBSGSEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 344.48, ALogP 2.83, HBA 4, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4ccccc4)c3O)cc2c1
InChIKey: RPLCZJRWXYMODA-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 385.42, ALogP 4.12, HBA 3, HBD 5, PSA 123.19, QED 0.26
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])Sc1ccccc1[N+](=O)[O-]
InChIKey: GCSWWBGLMXIIHD-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 377.38, ALogP 3.49, HBA 7, HBD 1, PSA 126.82, QED 0.42
Compound (SMILES): CCCCCCCCCCCCOc1c(OC)c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: NAFDVEOGXGMEHZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 498.62, ALogP 7.19, HBA 7, HBD 2, PSA 98.36, QED 0.17
Compound (SMILES): CC(c1ccc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: AHUKWGFWYLCACE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 468.71, ALogP 5.83, HBA 4, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: DWXQUBSZXXPHRE-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.39, ALogP 2.7, HBA 6, HBD 2, PSA 129.85, QED 0.38
Compound (SMILES): N=C(N)CCCc1c[nH]cn1
InChIKey: DXLYSPKZUXSVKN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Histamine H3 receptor agonist activity was assessed by the inhibition of the electrically evoked twitch response of the guinea-pig ileum.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 152.2, ALogP 0.67, HBA 2, HBD 3, PSA 78.55, QED 0.44
Compound (SMILES): COc1ccccc1-c1cc(O)c2c(C)cc(C)nc2n1
InChIKey: OFDKYUNSSDGJFN-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 280.33, ALogP 3.63, HBA 4, HBD 1, PSA 55.24, QED 0.78
Compound (SMILES): N=C(N)c1ccc(CCc2c[nH]cn2)cc1
InChIKey: OHGZJPSNTVYDHQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of N-alpha-methylhistamine binding to histamine H3 receptor of guinea pig brain membranes
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 214.27, ALogP 1.48, HBA 2, HBD 3, PSA 78.55, QED 0.53
Compound (SMILES): Nc1nc(N)c2nc(CCc3ccc(C(=O)NC(C(=O)O)C(O)CC(=O)O)cc3)cnc2n1
InChIKey: AWTWWFPVTXYYSK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Compound was tested for its inhibitory activity on Recombinant Human Dihydrofolate Reductase.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 455.43, ALogP -0.61, HBA 10, HBD 6, PSA 227.53, QED 0.24
Compound (SMILES): COc1cccc(-c2cc(O)c3c(C)ccnc3n2)c1
InChIKey: LLTSXLVHZVTDMZ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 266.3, ALogP 3.32, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): COc1ccc2c(c1)c(CN1CCOCC1)c(C)n2C(=O)c1cccc(Cl)c1Cl
InChIKey: SLCLZBDMTJODDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Evaluated for binding affinity against recombinant human peripheral cannabinoid receptor 2
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 433.34, ALogP 4.79, HBA 5, HBD 0, PSA 43.7, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: KCVLHOGZZRHCEW-SVBPBHIXSA-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 channel influx in IMR-32 human neuroblastoma cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 604.88, ALogP 4.88, HBA 7, HBD 2, PSA 90.98, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCC(NCc2ccccc2)CC1
InChIKey: QFCJLNDYZDLCNH-SVBPBHIXSA-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 channel influx in IMR-32 human neuroblastoma cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 604.88, ALogP 4.88, HBA 7, HBD 2, PSA 90.98, QED 0.39
Compound (SMILES): CCOC(=O)N1CCN(C(C)c2ccc(S(=O)(=O)c3ccccc3)cc2)CC1
InChIKey: RRQQJDVDDCNRCT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.52, ALogP 3.35, HBA 5, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(OCCC(C)C)c1OC
InChIKey: YUJJTUUQVFTQBG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 400.43, ALogP 4.31, HBA 7, HBD 2, PSA 98.36, QED 0.57
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)NS(=O)(=O)c1ccccc1
InChIKey: MZQWLMIKEBSAEU-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.42, ALogP 1.39, HBA 7, HBD 3, PSA 158.95, QED 0.35
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])Sc1ccc([N+](=O)[O-])cc1
InChIKey: CHEKKGBWGZRBNR-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 377.38, ALogP 3.49, HBA 7, HBD 1, PSA 126.82, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCCOc1c(OC)c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: QMJPNYIXFIRYEB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 554.72, ALogP 8.75, HBA 7, HBD 2, PSA 98.36, QED 0.11
Compound (SMILES): O=C1NCCN1CCN1CCN(C2CCc3ccccc32)CC1
InChIKey: MUJFYISTRHTMPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 314.43, ALogP 1.32, HBA 3, HBD 1, PSA 38.82, QED 0.91
Compound (SMILES): O=C1NCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: MYVPKBWFYFYMBK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.51, ALogP 3.18, HBA 3, HBD 1, PSA 38.82, QED 0.8
Compound (SMILES): CCCCCCCCCCOc1c(OC)c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: FXSMVTVTFFMHHO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 470.56, ALogP 6.41, HBA 7, HBD 2, PSA 98.36, QED 0.22
Compound (SMILES): N=C(Nc1ccc2c3c(cccc13)CC2)Nc1ccc2c3c(cccc13)CC2
InChIKey: DPWVUEQXMOBVOQ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Blockade of synaptosomal sodium channels, inhibition of [14C]guanidinium ion flux into CHO cells expressing Type II sodium channel
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 363.46, ALogP 5.65, HBA 1, HBD 3, PSA 47.91, QED 0.32
Compound (SMILES): N=C(CCc1ccc(Cc2c[nH]cn2)cc1)NCc1ccc(Cl)cc1
InChIKey: VKLYSWIHCLFRGU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of N-alpha-methylhistamine binding to histamine H3 receptor of guinea pig brain membranes
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 352.87, ALogP 4.35, HBA 2, HBD 3, PSA 64.56, QED 0.44
Compound (SMILES): N=C(Cc1ccc(Cc2c[nH]cn2)cc1)NCc1ccc(Cl)cc1
InChIKey: QZLFLIRSGPJCFX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of N-alpha-methylhistamine binding to histamine H3 receptor of guinea pig brain membranes
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 338.84, ALogP 3.96, HBA 2, HBD 3, PSA 64.56, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)OC2OC(CO)C(OCc3ccccc3)C(OCc3ccccc3)C2S1
InChIKey: LGJGDAXEUBOXEJ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.59, ALogP 3.8, HBA 8, HBD 1, PSA 83.45, QED 0.54
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccc(F)cc1Cl.O=C(O)C(F)(F)F
InChIKey: RWCWUHJGAIVERI-BQAIUKQQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 481.93, ALogP 4.67, HBA 5, HBD 1, PSA 70.02, QED 0.44
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1Cl.O=C(O)C(F)(F)F
InChIKey: YXPRXNNENUJFIU-BQAIUKQQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 481.93, ALogP 4.67, HBA 5, HBD 1, PSA 70.02, QED 0.44
Compound (SMILES): N[C@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-GSVOUGTGSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Effect on Metabotropic glutamate receptor 1
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): CCCCCOc1c(OC)c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: MGKKMQCZTCIYQK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 400.43, ALogP 4.46, HBA 7, HBD 2, PSA 98.36, QED 0.43
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: VPGSWVUHTFUCKH-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 422.38, ALogP 3.39, HBA 9, HBD 1, PSA 169.96, QED 0.36
Compound (SMILES): CSCC[C@H]1NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C(=O)O)C(=O)O)NC(=O)CSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WUIYUDVETVSNJA-UJEZNLSCSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against Growth factor receptor bound protein 2
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1303.44
Compound (SMILES): CSCC[C@H]1NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCC(=O)O)NC(=O)CSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: KVUJLUPYNZQNSN-YNLZADKXSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against Growth factor receptor bound protein 2
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 1273.46
Compound (SMILES): CCCc1nc(C(F)(F)C(F)(F)F)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RQGDXPDTZWGCQI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 506.44, ALogP 5.08, HBA 6, HBD 2, PSA 109.58, QED 0.32
Compound (SMILES): Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCCCCCCCC[n+]1c(N)n(Cc2ccccc2)c2ccccc21.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=C(O)C(=O)O.O=C([O-])C(=O)[O-]
InChIKey: HIALZLKDTLTHBU-NFEBPPNTSA-N
Target: HPr kinase/phosphorylase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34483
Assay: Inhibition of histidine containing protein in kinase assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1042.09
Compound (SMILES): COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: OKHORWCUMZIORR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 371.82, ALogP 4.02, HBA 5, HBD 0, PSA 57.53, QED 0.65
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccs1
InChIKey: XOPIHCPBUCTPGS-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.41, ALogP 2.32, HBA 6, HBD 1, PSA 117.82, QED 0.59
Compound (SMILES): CC1(C)SSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: QPQGTFCGMCEEJE-PBDKPWLCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1151.38
Compound (SMILES): CC1(C)SSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1N
InChIKey: IIZJMJXZKCYNGQ-VKNBEXDBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 988.21, ALogP -3.64, HBA 15, HBD 14, PSA 403.69, QED 0.03
Compound (SMILES): O=C1NCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccccc32)CC1
InChIKey: GHAMYXPEZSUOCU-XZOQPEGZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.52, ALogP 3.05, HBA 3, HBD 1, PSA 38.82, QED 0.83
Compound (SMILES): CCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1OC
InChIKey: XBJHWLTXHYIOHY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 498.62, ALogP 7.19, HBA 7, HBD 2, PSA 98.36, QED 0.17
Compound (SMILES): COc1ccc(C2CC(N3CCN(CCN4CCNC4=O)CC3)c3ccccc32)cc1
InChIKey: YJQDMAVDLRKARR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 420.56, ALogP 2.91, HBA 4, HBD 1, PSA 48.05, QED 0.78
Compound (SMILES): COC(=O)Cc1c(C)n(C(=O)c2cccc3ccccc23)c2ccc(OC)cc12
InChIKey: PSUORRHKCQOQAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Evaluated for binding affinity against recombinant human peripheral cannabinoid receptor 2
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 387.44, ALogP 4.52, HBA 5, HBD 0, PSA 57.53, QED 0.48
Compound (SMILES): Cc1c(CCN2CCOCC2)c2ccccc2n1C(=O)c1cccc(Cl)c1Cl
InChIKey: NMHMQBBGEKOFED-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Evaluated for binding affinity against recombinant human peripheral cannabinoid receptor 2
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 417.34, ALogP 4.82, HBA 4, HBD 0, PSA 34.47, QED 0.61
Compound (SMILES): O=C(O)c1cc(O)c2ccc(Cl)cc2n1
InChIKey: UAWVRVFHMOSAPU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 223.62, ALogP 2.29, HBA 3, HBD 2, PSA 70.42, QED 0.78
Compound (SMILES): Cc1c(CN2CCOCC2)c2ccccc2n1-c1cccc2ccccc12
InChIKey: NDVNGJPAVZIJIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Evaluated for binding affinity against recombinant human peripheral cannabinoid receptor 2
Measurement: Ki = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 356.47, ALogP 4.92, HBA 3, HBD 0, PSA 17.4, QED 0.52
Compound (SMILES): CNC(=O)[C@@H](Cc1cnc2ccccc2c1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: KXYFKTLZKSANJT-SJLPKXTDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 400.48, ALogP 1.57, HBA 5, HBD 4, PSA 120.42, QED 0.38
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)O)CC(C)C
InChIKey: YZDALJROFHNCEI-DYVFJYSZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 373.45, ALogP 2.08, HBA 3, HBD 4, PSA 111.29, QED 0.54
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: RZTQQRCQEYQARM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 671.74, ALogP 5.86, HBA 12, HBD 2, PSA 176.64, QED 0.15
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2cccs2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: VVOGFCYZFAKNMH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 675.79, ALogP 7.13, HBA 11, HBD 2, PSA 150.86, QED 0.13
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C2CC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: JOZGLYQYYYGZBS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 633.73, ALogP 6.28, HBA 10, HBD 2, PSA 150.86, QED 0.17
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2-c2ccccn2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: PQANJJYWLNAWSH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 726.87, ALogP 8.13, HBA 9, HBD 1, PSA 129.48, QED 0.11
Compound (SMILES): CCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2-c2cncnc2)c(F)c1
InChIKey: FVRHDLWUNGFIOI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 699.81, ALogP 6.89, HBA 10, HBD 1, PSA 142.37, QED 0.12
Compound (SMILES): Cc1cc(C)c(Nc2ncnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: SOPKWXMQSHLEKD-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Inhibition of HIV-1 Reverse transcriptase L100I/K103N double mutant
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 330.4, ALogP 4.16, HBA 6, HBD 2, PSA 86.52, QED 0.75
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)nn1Cc1cccnc1
InChIKey: DXUVKUBMVJGOOH-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.29, ALogP 5.67, HBA 4, HBD 1, PSA 68.01, QED 0.45
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)nn1Cc1ccccn1
InChIKey: BLKMMQBUPKVNSE-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.29, ALogP 5.67, HBA 4, HBD 1, PSA 68.01, QED 0.45
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)C#CCOC(=O)c1c(CC)nc(CCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KRFWOHUUBDUMQO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 643.79, ALogP 6.28, HBA 8, HBD 1, PSA 118.89, QED 0.11
Compound (SMILES): N#Cc1ccc(Nc2cc(N)nc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIKey: GMYCBNINQOTMAK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.24, ALogP 4.57, HBA 5, HBD 2, PSA 87.62, QED 0.7
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1ccccc1
InChIKey: FWRPUFITEHOETQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 325.37, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): Clc1ccc(CN2CCN(Cc3ccc(Cl)nc3)CC2)cn1
InChIKey: CNGZCJSVMLVNQC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was determined; experiment 2
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 337.25, ALogP 3.1, HBA 4, HBD 0, PSA 32.26, QED 0.8
Compound (SMILES): NC1=NCCCS1
InChIKey: PQXQEOIFIUJLIE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Endothelial nitric oxide synthase
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 116.19, ALogP 0.44, HBA 3, HBD 1, PSA 38.38, QED 0.5
Compound (SMILES): CCCN(CCCOc1cccc(Cl)c1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: KTENZVQFGHICMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D2 expressed in CHO cells using [3H]U-86170 as radioligand
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 424.97, ALogP 5.67, HBA 3, HBD 1, PSA 45.33, QED 0.36
Compound (SMILES): C=CCN(CCC)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: IDHCAJSSWVNHQO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-86170 displacement.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 268.4, ALogP 3.92, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): Cc1cccc(-n2c(-c3ccc(S(N)(=O)=O)cc3)c(C)oc2=O)c1
InChIKey: UALGIHWFQTYUOP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 344.39, ALogP 2.36, HBA 5, HBD 1, PSA 95.3, QED 0.79
Compound (SMILES): Cc1oc(=O)n(-c2ccc(F)cc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: XPBQEWXBKRTDQB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 348.36, ALogP 2.19, HBA 5, HBD 1, PSA 95.3, QED 0.78
Compound (SMILES): CCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2-c2ccsc2)c(F)c1
InChIKey: UTDBQIGWTCMRTM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 703.86, ALogP 8.16, HBA 9, HBD 1, PSA 116.59, QED 0.12
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2-c2ccsc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: BBYKQNJKFVTGSO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 731.91, ALogP 8.8, HBA 9, HBD 1, PSA 116.59, QED 0.11
Compound (SMILES): N#Cc1ccc(Nc2nc(N)cc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIKey: OJJVULINVLFCDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 370.24, ALogP 4.57, HBA 5, HBD 2, PSA 87.62, QED 0.7
Compound (SMILES): CC(C)(C)NC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCNCC3)[C@H]2C(=O)O)CC1
InChIKey: PSVQYWPWPKKKLA-CABCVRRESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 423.51, ALogP 0.53, HBA 5, HBD 3, PSA 122.29, QED 0.57
Compound (SMILES): CSc1ccc(C(F)(F)F)cc1NCC1=NCCN1
InChIKey: GBSLCSDIFSTSOZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 289.33, ALogP 2.84, HBA 4, HBD 2, PSA 36.42, QED 0.84
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIKey: NEUSVAOJNUQRTM-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: VZUMDYFAZYINJW-NHCUHLMSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 425.53, ALogP 2.68, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): CCCc1nc(CN(Cc2ccccc2)C(=O)OC(C)(C)C)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ANBSWLUPEDDHGK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 607.72, ALogP 6.37, HBA 8, HBD 2, PSA 139.12, QED 0.18
Compound (SMILES): CCCc1nc(CN(Cc2ccccc2)C(=O)OCC(C)C)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DZSSNZFJDSULEV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 607.72, ALogP 6.22, HBA 8, HBD 2, PSA 139.12, QED 0.16
Compound (SMILES): CCCc1nc(CN(Cc2ccccc2)C(=O)Cc2ccccc2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JJEKQVJYSYWGCQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 625.73, ALogP 6.2, HBA 7, HBD 2, PSA 129.89, QED 0.16
Compound (SMILES): Cc1nc2c(Oc3cc(C(=N)N)ccc3O)nc(Oc3cccc(C(=O)N(C)C)c3)nc2n1Cc1ccccc1
InChIKey: IKOPFZLRBYCQSH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibitory activity against human thrombin
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 537.58, ALogP 4.46, HBA 9, HBD 3, PSA 152.47, QED 0.19
Compound (SMILES): Cc1nc2c(Oc3cccc(C(=O)N(C)C)c3)nc(Oc3cc(C(=N)N)ccc3O)nc2n1Cc1ccccc1
InChIKey: XWONPVXAQKMKDM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibitory activity against human thrombin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 537.58, ALogP 4.46, HBA 9, HBD 3, PSA 152.47, QED 0.19
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2cccc(C(=O)c3ccccc3)c2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QMBGDORPEDAOLK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 610.72, ALogP 6.88, HBA 8, HBD 1, PSA 115.65, QED 0.12
Compound (SMILES): COC(=O)CCCCn1c2c(c3ccccc31)CCN(C(=O)c1ccc(O)cc1)C2
InChIKey: UOKCHPKAWHMZFR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Escherichia coli Enoyl-[acyl-carrier-protein] reductase was determined
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 406.48, ALogP 3.89, HBA 5, HBD 1, PSA 71.77, QED 0.5
Compound (SMILES): CCOC(=O)CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2F)c2ccccc21
InChIKey: ATZKJWWUDVCPPQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 498.51, ALogP 3.81, HBA 5, HBD 2, PSA 103.86, QED 0.39