lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCNCCCOc1cccc2ccccc12
InChIKey: IVAOZEOEFNHRMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of compound towards 5-hydroxytryptamine 1A receptor in rat striatal membranes by [3H]OH-DPAT displacement.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 402.49, ALogP 4.27, HBA 4, HBD 1, PSA 58.64, QED 0.41
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21
InChIKey: OSWZVICHJWTZBE-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human Cannabinoid receptor 2 by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 132.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 386.58, ALogP 6.57, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): CCCCCCC(C)(C)c1cc2c(c(OP(=O)(OCC)OCC)c1)[C@@H]1CC(C)=CC[C@H]1C(C)(C)O2
InChIKey: XRKWHUJWNHCGIL-DNQXCXABSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human Cannabinoid receptor 2 by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 441.7 nM (pChEMBL 6.360000133514404)
Descriptors: MW 506.66, ALogP 9.11, HBA 5, HBD 0, PSA 53.99, QED 0.16
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(-c3nn[nH]n3)c1)C[C@@H]2C1CCCCC1
InChIKey: DNKPXDLQYBBMPC-JWQCQUIFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 572.71, ALogP 4.68, HBA 6, HBD 4, PSA 145, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)O)c1)C[C@@H]2c1ccccc1
InChIKey: BFSMHEBYNOKMKU-JWQCQUIFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 542.64, ALogP 4.67, HBA 4, HBD 4, PSA 127.84, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)O)c1)C[C@@H]2C1CCCCC1
InChIKey: VKDAZGQQWPSRFA-JWQCQUIFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 548.68, ALogP 5.2, HBA 4, HBD 4, PSA 127.84, QED 0.39
Compound (SMILES): COC(=O)c1cccc(NC(=O)N[C@@H]2C[C@H](C3CCCCC3)c3ccc(C)cc3N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: OGBLGSTXVFINII-CLJLJLNGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 562.71, ALogP 5.29, HBA 5, HBD 3, PSA 116.84, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: SSQXFNKOLMHXPO-DDHJBXDOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant matrix metalloprotease 1
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 362.36, ALogP -2.34, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(O)c2ccc(Oc3ccccc3)cc2)n1
InChIKey: PDAXRDHWWKGDAJ-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 403.39, ALogP 4.22, HBA 6, HBD 4, PSA 120.11, QED 0.37
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: PUBCCFNQJQKCNC-XKNFJVFFSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Effective concentration required against nueromedin B receptor (NMB-R) in CHO cells by using FLIPR assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 2859.43
Compound (SMILES): O=C(Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1)N1CCN(c2ccccc2)CC1
InChIKey: IMAKZHAGGMJOHU-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 530.63, ALogP 3.4, HBA 8, HBD 0, PSA 84.22, QED 0.26
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cn3cc(Cc4cncnc4)c(=O)nc3SCc3ccc(F)cc3)CC2)cc1
InChIKey: FSCZTTABRKOVTM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 560.66, ALogP 3.41, HBA 9, HBD 0, PSA 93.45, QED 0.23
Compound (SMILES): CC(N)C(=O)N[C@@H](Cc1ccccc1)B(O)O
InChIKey: XFBLCWMXGZNGPY-HTLJXXAVSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Competitive inhibition of alpha-chymotrypsin
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 236.08
Compound (SMILES): CC(=O)NC(Cc1ccccc1)B(F)F
InChIKey: NMGHYNFGBPEDFY-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Competitive inhibition of alpha-chymotrypsin
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 211.02
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCc2nnnn2CCCC(=O)O)C(=O)O)cc1)C1CCc2cc3nc(C)nc(O)c3cc21
InChIKey: OKGZNBAJEZRMEG-QSAPEBAKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Compound was tested for the binding affinity against thymidylate synthase from L1210 mouse leukemia cells; value given as 0.9, 2.0
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 612.65, ALogP 2.44, HBA 11, HBD 4, PSA 196.55, QED 0.16
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nnnn2CC(=O)O)C(=O)O)C(=O)O)cc1)C1CCc2cc3nc(C)nc(O)c3cc21
InChIKey: CUBVMSABVBKYMG-MVAOMIMOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Binding affinity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 713.71, ALogP 1.01, HBA 13, HBD 6, PSA 262.95, QED 0.09
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: MRZWOXPIKGTAMD-RPWUZVMVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Binding affinity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 619.63, ALogP 1.99, HBA 9, HBD 6, PSA 219.35, QED 0.13
Compound (SMILES): COc1ccc2cccc(N3CCNCC3)c2c1
InChIKey: XDYRIGIBUWJCMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of compound towards 5-hydroxytryptamine 1A receptor in rat striatal membranes by [3H]OH-DPAT displacement.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 242.32, ALogP 2.26, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(/N=C(/S)NC(C)(C)C)nc3n2)CC1
InChIKey: CTVVRRLXHQIPMG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 561.59, ALogP 5.35, HBA 7, HBD 3, PSA 81.57, QED 0.16
Compound (SMILES): CCOC(=O)C1CNc2c(OC)cc(Cc3cnc(N)nc3N)c(OC)c2C1
InChIKey: OXTWQTKRHYYFRQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 387.44, ALogP 1.4, HBA 9, HBD 3, PSA 134.61, QED 0.63
Compound (SMILES): CCN1CC(CO)Cc2cc(Cc3cnc(N)nc3N)cc(OC)c21
InChIKey: HJXOTJSRBNRVMW-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 343.43, ALogP 1.23, HBA 7, HBD 3, PSA 110.52, QED 0.75
Compound (SMILES): CCc1c(C)nc(O)c(NC(=O)CCCC(=O)NCCCCNC(=O)CCOCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N=[N+]=[N-])c1Cc1cc(C)cc(C)c1
InChIKey: QRJUYARVYJTXIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 775.91, ALogP 4.22, HBA 11, HBD 5, PSA 242.5, QED 0.05
Compound (SMILES): CCc1c(C)nc(O)c(NC(=O)CNC(=O)CNC(=O)CCCNC(=O)CCOCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N=[N+]=[N-])c1Cc1cc(C)cc(C)c1
InChIKey: PQSZHJDLSKTDSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 790.88, ALogP 2.16, HBA 12, HBD 6, PSA 271.6, QED 0.04
Compound (SMILES): CCCN(CC)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: DNGIPKWDEHDELM-ZFQMDJOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 355.44, ALogP -0.5, HBA 4, HBD 4, PSA 151.11, QED 0.34
Compound (SMILES): CN(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: VXSXCFLRCYZJCZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Thymidylate synthase of Escherichia coli (Ki)
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 436.54, ALogP 2.64, HBA 5, HBD 2, PSA 81.75, QED 0.64
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)n2ccc3ccccc32)cc1
InChIKey: RZPDNDSSUGJDEO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Thymidylate synthase of Escherichia coli (Ki)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 482.57, ALogP 4.48, HBA 7, HBD 1, PSA 88.32, QED 0.36
Compound (SMILES): CCOC(=O)C1CNc2c(cc(Cc3cnc(N)nc3N)cc2OC)C1
InChIKey: QYQOZIAUDNAXTA-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 357.41, ALogP 1.39, HBA 8, HBD 3, PSA 125.38, QED 0.69
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1N(CCOC(C)=O)CCC2C
InChIKey: MMPFYSRMKOTYDR-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.47, ALogP 2.12, HBA 8, HBD 2, PSA 116.59, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc(C(O)c2ccc(Cl)cc2Cl)c1
InChIKey: MEHZGLFMVPOEDY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.27, ALogP 4.11, HBA 4, HBD 1, PSA 59.3, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)n2ccc(C(O)c3ccc(Cl)cc3Cl)c2)cc1
InChIKey: QMPJRYMGSCTDQY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 438.38, ALogP 5.41, HBA 4, HBD 1, PSA 59.3, QED 0.59
Compound (SMILES): O=C(NCCCCc1cccnc1)c1ccc2nc3ccccc3c(=O)n2c1
InChIKey: LTXALSZKGGRIKD-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.43, ALogP 3, HBA 5, HBD 1, PSA 76.36, QED 0.42
Compound (SMILES): CCCCN(CC)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: VKKSNZSHSIVGSC-QPPOZKHWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 369.47, ALogP -0.11, HBA 4, HBD 4, PSA 151.11, QED 0.33
Compound (SMILES): CCN(CC)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: DIDDIVYLQNFPKN-YECOWLKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 341.41, ALogP -0.89, HBA 4, HBD 4, PSA 151.11, QED 0.35
Compound (SMILES): [O-][n+]1ccc(CC(c2ccc(Cc3ccccc3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: SJFWUGBXHICVEV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity against Phosphodiesterase 4A (PDE4)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498.48, ALogP 5.88, HBA 4, HBD 0, PSA 58.29, QED 0.16
Compound (SMILES): Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)CCC3
InChIKey: AIIOEPGQXVDMBH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Thymidylate synthase of Escherichia coli (Ki)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 426.55, ALogP 1.69, HBA 6, HBD 3, PSA 107.35, QED 0.59
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1NCC(CO)C2
InChIKey: PXEPXKJNUDMGFE-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 315.38, ALogP 0.82, HBA 7, HBD 4, PSA 119.31, QED 0.66
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1NCC(COC(C)=O)C2
InChIKey: IUTSNRRXQPUZNH-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 357.41, ALogP 1.39, HBA 8, HBD 3, PSA 125.38, QED 0.69
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(/N=C(/S)Nc4ccccc4)nc3n2)CC1
InChIKey: CLLXIPCIRWZDST-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 581.58, ALogP 6.08, HBA 7, HBD 3, PSA 81.57, QED 0.1
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccc(F)cc2)CC1
InChIKey: GTATVXRFYOQYFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit the [3H]spiperone binding to striatum Dopamine receptor D2 was determined in rat
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 357.43, ALogP 2.39, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): COC(=O)CCCNC(=O)CCc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O
InChIKey: YFHYVULTUZUOSN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.41, ALogP -0.5, HBA 9, HBD 3, PSA 188.48, QED 0.15
Compound (SMILES): Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n(CCC(=O)NCCCCCCCCCCN)c1=O
InChIKey: CYOVYLCAGFUBBU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 493.61, ALogP 1.86, HBA 9, HBD 3, PSA 177.34, QED 0.14
Compound (SMILES): CCOC(=O)CCn1c(=O)c(C)cn(C2CC(N=[N+]=[N-])C(CO)O2)c1=O
InChIKey: DPBMSGQYTGKICH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.36, ALogP 0.23, HBA 9, HBD 1, PSA 148.52, QED 0.32
Compound (SMILES): COc1ccccc1CCCN(C)CCCCN1C(=O)c2ccccc2C1=O
InChIKey: VZYQUZIQMHXQQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of compound towards 5-hydroxytryptamine 1A receptor in rat striatal membranes by [3H]OH-DPAT displacement.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 380.49, ALogP 3.64, HBA 4, HBD 0, PSA 49.85, QED 0.47
Compound (SMILES): CC(=O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: YMULDRNOFLOKTH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity against Phosphodiesterase 4A (PDE4)
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 450.39, ALogP 4.5, HBA 5, HBD 0, PSA 75.36, QED 0.21
Compound (SMILES): CC(=O)NC(C(=O)N(C)CCc1ccccc1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: BHDHXTRFQDOUCH-YZUHTNEWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 403.48, ALogP -0.05, HBA 4, HBD 4, PSA 151.11, QED 0.35
Compound (SMILES): CC(=O)NC(C(=O)N1CCCC(C)C1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: QGEKREBETACSPJ-UOKOURQSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 367.45, ALogP -0.5, HBA 4, HBD 4, PSA 151.11, QED 0.38
Compound (SMILES): CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: FOTHOLWACKDDPD-SPCBQYLLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.5, ALogP 0.43, HBA 4, HBD 4, PSA 151.11, QED 0.36
Compound (SMILES): O=C(NNCc1ccco1)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: BOABEBQUKIHPOP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.52, ALogP 3.03, HBA 4, HBD 5, PSA 111.19, QED 0.24
Compound (SMILES): CCc1cc(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)c(S(=O)(=O)NC(=O)c2ccccc2)s1
InChIKey: QUALEBNXLUYPOL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor type 1 in rabbit aorta binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 558.73, ALogP 6.07, HBA 7, HBD 1, PSA 93.95, QED 0.25
Compound (SMILES): COC(=O)CCc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O
InChIKey: KVRUGZHZGPEWCE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.31, ALogP -0.4, HBA 8, HBD 2, PSA 159.38, QED 0.31
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)Cc1ccccc1O
InChIKey: FYCAMGQPDONZNG-QMWXCIFZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.53, ALogP 3.32, HBA 4, HBD 4, PSA 89.79, QED 0.44
Compound (SMILES): COc1ccc2[nH]cc(CCNCCCCN3C(=O)c4ccccc4C3=O)c2c1
InChIKey: YBRCEMKCJTVSBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of compound towards 5-hydroxytryptamine 1A receptor in rat striatal membranes by [3H]OH-DPAT displacement.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.47, ALogP 3.39, HBA 4, HBD 2, PSA 74.43, QED 0.43
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(Cc2ccc(O)c(O)c2)n1
InChIKey: WKANIWASZPCCLQ-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P24593
Assay: Ability of compound to displace Insulin-Like Growth Factor (IGF-I) from its binding to Insulin-like growth factor binding protein 5 (IGFBP-5)
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 327.29, ALogP 2.35, HBA 6, HBD 5, PSA 131.11, QED 0.47
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: LIUNMFCWFYFUGQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity for angiotensin II AT1 receptor in rabbit aorta
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 524.65, ALogP 5.44, HBA 6, HBD 1, PSA 93.95, QED 0.31
Compound (SMILES): CCCCCCCCCC(=O)NCCCC[C@H](NC(=O)C[C@@H](C)C1CCCCC1)C(=O)N1CCCCC1C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCC)[C@@H](C)O
InChIKey: ITYVOWFKFFUPNJ-PMLMKODQSA-N
Target: HLA class II histocompatibility antigen, DR beta 3 chain (SINGLE PROTEIN), Homo sapiens
UniProt: P79483
Assay: Ability to compete for binding to Class II MHC using ELISA assay.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 918.23, ALogP 4.23, HBA 9, HBD 7, PSA 243.65, QED 0.05
Compound (SMILES): CC(=O)NC(C(=O)N1CC(C)CC(C)C1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: GZZBJWHDLIXNQW-WJJYOEJTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 381.48, ALogP -0.25, HBA 4, HBD 4, PSA 151.11, QED 0.38
Compound (SMILES): CC(=O)NC(C(=O)N1CCC(C)CC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: GOKPULACKIFZQS-QPPOZKHWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 367.45, ALogP -0.5, HBA 4, HBD 4, PSA 151.11, QED 0.38
Compound (SMILES): COc1cc(CCN(C)C)c(OC)cc1Br
InChIKey: WVKVAJAGQDVFFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 288.19, ALogP 2.57, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1cc2c(Cc3ccc(O)c(O)c3)cc(C(=O)O)nc2cc1N
InChIKey: NAVPOTSYAPETKK-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P24593
Assay: Ability of compound to displace Insulin-Like Growth Factor (IGF-I) from its binding to Insulin-like growth factor binding protein 5 (IGFBP-5)
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 340.33, ALogP 2.53, HBA 6, HBD 4, PSA 125.9, QED 0.42
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(F)cc3)c2c1
InChIKey: VLTHPWFQXNRMNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.36, ALogP 3.65, HBA 2, HBD 2, PSA 37.05, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccccc3)c2c1
InChIKey: FQRAHCLOFRBKKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 280.37, ALogP 3.51, HBA 2, HBD 2, PSA 37.05, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CCNCCCCc3ccccc3)c2c1
InChIKey: KFIJSLAJJSSAOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 322.45, ALogP 4.33, HBA 2, HBD 2, PSA 37.05, QED 0.58
Compound (SMILES): CCCC1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: YRYHAIASPFZMBI-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 461.48, ALogP 6.75, HBA 2, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: GUTCYOKMCPFRGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 408.48, ALogP 4.17, HBA 6, HBD 1, PSA 81.43, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: VQWNSCMNFOXMTO-YNIBOWSTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 494.61, ALogP 2.26, HBA 5, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2cc(Cl)ccc2Cl)n1
InChIKey: OJMSVYUHHSVEIM-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibitory activity against Acetolactate synthase (ALS) enzyme by using the rape-root growth method
Measurement: IC50 = 97200 nM (pChEMBL 4.010000228881836)
Descriptors: MW 318.19, ALogP 2.89, HBA 4, HBD 1, PSA 71.95, QED 0.94
Compound (SMILES): CCc1c(C)nc(O)c(NC(=O)CCCCCCCCCNC(=O)CCOCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N=[N+]=[N-])c1Cc1cc(C)cc(C)c1
InChIKey: CMEDUPCRNSMFKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 760.94, ALogP 6.27, HBA 10, HBD 4, PSA 213.4, QED 0.04
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(C)sc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: JWDCJJUOJHTKPX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor type 1 in rabbit aorta binding assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 544.7, ALogP 5.81, HBA 7, HBD 1, PSA 93.95, QED 0.28
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(N)cc3)c2c1
InChIKey: IFVUNWPYBPIEIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 295.39, ALogP 3.09, HBA 3, HBD 3, PSA 63.07, QED 0.48
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc([Si](C)(C)C)sc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: BKXAMFYITFYZJT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor type 1 in rabbit aorta binding assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 602.86
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(Cc3ccccc3)sc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: OVYVZRZLFTWXDU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor type 1 in rabbit aorta binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 620.8, ALogP 7.1, HBA 7, HBD 1, PSA 93.95, QED 0.19
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(C)cc3)c2c1
InChIKey: LDYFCKSKNXVVIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 294.4, ALogP 3.82, HBA 2, HBD 2, PSA 37.05, QED 0.68
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: PGKXDIMONUAMFR-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 552.55, ALogP 6.37, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): COc1ccc(CNCCc2c[nH]c3ccc(OC)cc23)cc1
InChIKey: XOPDXWXKMSAABA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 310.4, ALogP 3.52, HBA 3, HBD 2, PSA 46.28, QED 0.66
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc([N+](=O)[O-])cc3)c2c1
InChIKey: RNBLGGTZIQMPGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 9970 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 3.42, HBA 4, HBD 2, PSA 80.19, QED 0.4
Compound (SMILES): O=P(O)(O)[C@H]1CC[C@H](O)C[C@H]1O
InChIKey: SPPUEAFZKNXGFT-JKUQZMGJSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P20456
Assay: Tested for the inhibitory activity against bovine inositol monophosphatase by measuring concentration inhibiting the production of [14C]inositol from racemic inositol monophosphate (1) containing [14C]-1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 196.14, ALogP -0.56, HBA 3, HBD 4, PSA 97.99, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc(C(O)c3ccc(Cl)cc3Cl)c2)c(C)c1
InChIKey: POPJAULQELMUPW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase
Measurement: IC50 < 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 410.32, ALogP 4.73, HBA 4, HBD 1, PSA 59.3, QED 0.68
Compound (SMILES): Fc1ccc(Cn2c(NC3CCN(CCc4ccccc4)CC3)nc3ccccc32)cc1
InChIKey: UJYMLOAOICJQRV-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.56, ALogP 5.34, HBA 4, HBD 1, PSA 33.09, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(CCNCCCc3ccccc3)c2c1
InChIKey: IGHQELRITYFNIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 308.42, ALogP 3.94, HBA 2, HBD 2, PSA 37.05, QED 0.62
Compound (SMILES): CN(CC(CCN1CCC(CCO)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: RIPLBEGVRWQMCK-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 463.45, ALogP 5.33, HBA 3, HBD 1, PSA 43.78, QED 0.55
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccsc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: OWFNTWFRRJJDNG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor type 1 in rabbit aorta binding assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 530.68, ALogP 5.51, HBA 7, HBD 1, PSA 93.95, QED 0.3
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(O)c(O)c2)n1
InChIKey: ZCMFEWUYBFMLIN-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P24593
Assay: Ability of compound to displace Insulin-Like Growth Factor (IGF-I) from its binding to Insulin-like growth factor binding protein 5 (IGFBP-5)
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 341.27, ALogP 1.99, HBA 7, HBD 5, PSA 148.18, QED 0.36
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(I)cc3)c2c1
InChIKey: VZBJDERSSBSPTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 406.27, ALogP 4.11, HBA 2, HBD 2, PSA 37.05, QED 0.48
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(Br)cc3)c2c1
InChIKey: XHLOUFPZLUULGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 359.27, ALogP 4.27, HBA 2, HBD 2, PSA 37.05, QED 0.65
Compound (SMILES): Cc1ccccc1S(=O)(=O)n1ccc(C(O)c2ccc(Cl)cc2Cl)c1
InChIKey: VFWQZUNWBSJQKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 396.3, ALogP 4.42, HBA 4, HBD 1, PSA 59.3, QED 0.71
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Oc3cccc(Cl)c3)c(F)c2)n1
InChIKey: YMYDSFPBWAVJDI-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.81, ALogP 5.16, HBA 6, HBD 3, PSA 116.95, QED 0.28
Compound (SMILES): CCc1c(C)nc(O)c(NC(=O)CCCCCCCCC(=O)O)c1Cc1cc(C)cc(C)c1
InChIKey: OZHRODXTOKPOOU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 454.61, ALogP 6.01, HBA 4, HBD 3, PSA 99.52, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc(C(O)c3ccc(Cl)cc3Cl)c2)cc1
InChIKey: VGKDVUNPIGDWEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 396.3, ALogP 4.42, HBA 4, HBD 1, PSA 59.3, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: VYIHZJSZTPZPBS-GMKPQLIGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 521.7, ALogP 3.14, HBA 5, HBD 4, PSA 101.9, QED 0.41
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: LPKGCGBFBIWEQP-JFTOOJIJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 514.67, ALogP 4.14, HBA 4, HBD 4, PSA 98.66, QED 0.34
Compound (SMILES): CC(=O)NCCC1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: GBOCBIASBIMNAJ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 504.5, ALogP 5.48, HBA 3, HBD 1, PSA 52.65, QED 0.47
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc(C(O)c2ccccc2Cl)c1
InChIKey: OANRILCKDVANPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 347.82, ALogP 3.46, HBA 4, HBD 1, PSA 59.3, QED 0.79
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2ccc(C(O)c3ccc(Cl)cc3Cl)c2)cc1
InChIKey: CRZNRDNUROLRLM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.35, ALogP 5.24, HBA 4, HBD 1, PSA 59.3, QED 0.61
Compound (SMILES): CCc1ccc(S(=O)(=O)n2ccc(C(O)c3ccc(Cl)cc3Cl)c2)cc1
InChIKey: JDBLIKJYUHYRPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 410.32, ALogP 4.68, HBA 4, HBD 1, PSA 59.3, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)n1ccc(C(O)c2ccc(Cl)cc2Cl)c1
InChIKey: WBBNXNCRYUOLLB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 416.71, ALogP 4.77, HBA 4, HBD 1, PSA 59.3, QED 0.67
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(CCCCC(=O)NCCCCCCCCCCNC(=O)CCn2c(=O)c(C)cn(C3CC(N=[N+]=[N-])C(CO)O3)c2=O)c(=O)[nH]c1=O
InChIKey: IYDPQFYEVNDKDY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 852.07, ALogP 5.07, HBA 13, HBD 4, PSA 235.28, QED 0.03
Compound (SMILES): CCc1c(C)nc(O)c(NC(=O)CCCCCCCCC(=O)NCCCCNC(=O)CCOCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N=[N+]=[N-])c1Cc1cc(C)cc(C)c1
InChIKey: SUKXZAPHSUBTSM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 846.04, ALogP 6.17, HBA 11, HBD 5, PSA 242.5, QED 0.03
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MVUYXNQARFGHMJ-UBLBMGLWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membrane
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 545.64, ALogP 0.71, HBA 6, HBD 6, PSA 176.64, QED 0.18
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(-c3nn[nH]n3)c1)C[C@@H]2c1ccccc1
InChIKey: MQIOWUHVKXZQPM-JWQCQUIFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 566.67, ALogP 4.15, HBA 6, HBD 4, PSA 145, QED 0.28
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccsc2-c2nn[nH]n2)cc1
InChIKey: XPAQGRYPYVGJTN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to angiotensin AT2 receptor
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 415.53, ALogP 4.57, HBA 7, HBD 1, PSA 85.17, QED 0.45
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: LVSILPXOGLUNCT-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Ability to displace Insulin-Like Growth Factor (IGF-I) from its binding to human insulin-like growth factor binding protein 3 (hIGFBP-3)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 379.29, ALogP 3.44, HBA 5, HBD 4, PSA 110.88, QED 0.52
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: WLWNRAWQDZRXMB-YLFCFFPRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human matrix metalloprotease-1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 424.43, ALogP -0.56, HBA 8, HBD 5, PSA 156.63, QED 0.32
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21
InChIKey: PJPBVOAEXHKPAB-PMACEKPBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain Cb1 receptor
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 370.58, ALogP 7.25, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C=O)C[C@@H]21
InChIKey: AARQDCQBCMFBPF-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human Cannabinoid receptor 2 by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 384.56, ALogP 6.43, HBA 3, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#CC[Si](C)(C)C)ccc1-2
InChIKey: XJECKSDPJANHEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 395.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YTUMMZANIYQNOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1N(CCO)CCC2C
InChIKey: IZJHXNMVMRCLAW-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 343.43, ALogP 1.55, HBA 7, HBD 3, PSA 110.52, QED 0.76
Compound (SMILES): COCCN1CCC(C)c2cc(Cc3cnc(N)nc3N)cc(OC)c21
InChIKey: MKFXAYNIRIKKEH-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 357.46, ALogP 2.2, HBA 7, HBD 2, PSA 99.52, QED 0.82
Compound (SMILES): Cc1ccnc2ccc(Cc3cnc(N)nc3N)c(N)c12
InChIKey: AEVPVLVQOALREA-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity to dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 280.33, ALogP 1.67, HBA 6, HBD 3, PSA 116.73, QED 0.61
Compound (SMILES): C=C(CC[C@]12O[C@H](CO)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: RURBQXCPLPUUGV-JDOXRTRLSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition of rat squalene synthase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 664.74, ALogP 2.91, HBA 11, HBD 5, PSA 206.35, QED 0.08
Compound (SMILES): C=C(CC[C@]12O[C@H](CO)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: GBXZADIMXAWJPG-MIUZWSQTSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition of rat squalene synthase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 678.77, ALogP 3.02, HBA 11, HBD 5, PSA 206.35, QED 0.11
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)NS(=O)(=O)Cc3ccccc3)c1)C[C@@H]2c1ccccc1
InChIKey: LJAZTWRBCMHLKX-ROJLCIKYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 695.84, ALogP 5.23, HBA 6, HBD 4, PSA 153.78, QED 0.19