lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1C/C(=C(\c1ccccc1)c1ccc(C(=O)NCC)cc1)C2
InChIKey: MEXPGTSLRDTLMA-LJSCUKOSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 7.72 nM (pChEMBL 8.109999656677246)
Descriptors: MW 386.54, ALogP 5.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2ccc(o2)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: CBGQQPRPOXXUEZ-DOXZYTNZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 564.6, ALogP -2.38, HBA 8, HBD 7, PSA 251.55, QED 0.11
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2ccc([nH]2)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: QAPQCCRYLOSACY-BXWFABGCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 563.62, ALogP -2.64, HBA 7, HBD 8, PSA 254.2, QED 0.1
Compound (SMILES): CC(C)[C@H]1NC(=O)C/C=C\CNC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)N(C)C1=O
InChIKey: JJJYFRMPJYJNIF-MVOMDFKXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 538.61, ALogP -2.84, HBA 7, HBD 7, PSA 238.41, QED 0.08
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CCC[C@@H]1c1ccccc1
InChIKey: FKSYMILUYVSIDD-KGLIPLIRSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Potentiation of responses mediated by 100 uM L-glutamate in transfected HEK293 cells expressing human homomeric iGluR4 flip receptors.
Measurement: EC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 267.39, ALogP 2.65, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): CCC[C@H](NC(=O)C1(NCCCC2CCCCC2)CCCC1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: VBIDHYAEWYCEAB-VXKWHMMOSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 464.7, ALogP 3.55, HBA 4, HBD 4, PSA 113.32, QED 0.29
Compound (SMILES): CCCCCCCCCCP(=O)(O)O[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: CNVAKYLHAVTJFM-OALUTQOASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 448.54, ALogP 3.9, HBA 5, HBD 3, PSA 130.16, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: IQDQNLRZSGDZBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 348.47, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC2CCCCC2)cc1
InChIKey: CAWIGZANOQPJPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 296.39, ALogP 1.64, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CCCCCC(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OC(=O)O2
InChIKey: VKJGCWRFKHGFHT-OZPHKNKMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Activity against thromboxane A2 receptor evaluated by contraction of isolated rat thoracic aorta
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 380.48, ALogP 4.23, HBA 5, HBD 2, PSA 93.06, QED 0.3
Compound (SMILES): CCCc1ccccc1O[C@H]1C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)N(C/C=C/[C@@H](N)CS)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UKCDPGFMIJFHIP-NAOJMEMJSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 495.71, ALogP 2.6, HBA 7, HBD 4, PSA 104.89, QED 0.23
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: RQZOEJHWHDUMIP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP induced platelet aggregation in human platelet-rich plasma (PRP).
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 353.38, ALogP 1.63, HBA 4, HBD 3, PSA 116.71, QED 0.54
Compound (SMILES): C[C@H](NC(=O)c1ccc(C(=N)N)cc1)C(=O)N1CCC(OCC(=O)O)CC1
InChIKey: BHOGTSLQMNCJHA-NSHDSACASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 376.41, ALogP 0.18, HBA 5, HBD 4, PSA 145.81, QED 0.39
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCC)c(OCC)cc23)c1
InChIKey: CBKURHQKZANARB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 333.39, ALogP 4.15, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(Cn2cc[nH]c2=S)cc1
InChIKey: ILYOLSHEQDWRAP-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 235.27, ALogP 2.5, HBA 4, HBD 1, PSA 63.86, QED 0.5
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(CP(=O)(O)O)CC2)cc1-c1nc(O)c2c(n1)c(CCC)nn2C
InChIKey: JJLJLAVLWTWITR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 of rabbit platelets
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 568.59, ALogP 1.92, HBA 10, HBD 3, PSA 171.21, QED 0.31
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC(=O)C2=C(C)N=C(C)/C(=C(/O)OC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: YTYFONCKNDOXFI-AJSFTGFASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Tested for its ability to inhibit the binding of [125I]ET1 to the Endothelin A receptor in porcine thoracic aorta membranes.
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 646.61, ALogP 5.77, HBA 13, HBD 2, PSA 213.29, QED 0.15
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC(=O)C2=C(C)N=C(C)/C(=C(/O)OC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: YTYFONCKNDOXFI-NNVAXZCYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Tested for its inhibitory activity against Endothelin A receptor
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 646.61, ALogP 5.77, HBA 13, HBD 2, PSA 213.29, QED 0.15
Compound (SMILES): CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@@H](NCCCC2CCCCC2)C1=O
InChIKey: CPWOKALQLDEEOB-HKBOAZHASA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 436.64, ALogP 2.72, HBA 4, HBD 3, PSA 104.53, QED 0.39
Compound (SMILES): CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@@H](NC[C@H](CC2CCCCC2)NC(=O)OCC)C1=O
InChIKey: LGPYNDHNOAEYIW-BJESRGMDSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.72, ALogP 2.45, HBA 6, HBD 4, PSA 142.86, QED 0.26
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: BPFXSWYKPOABFN-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Tested in vitro for its ability to stimulate increase in cAMP in CHO cells expressing the cloned human beta-3 adrenergic receptor
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 622.67, ALogP 4.94, HBA 8, HBD 3, PSA 122.03, QED 0.17
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3ccc(F)c(F)c3)n2)cc1
InChIKey: BQMLMSARZMEBIQ-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Tested in vitro for its ability to stimulate increase in cAMP in CHO cells expressing the cloned human beta-3 adrenergic receptor
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 590.66, ALogP 4.2, HBA 8, HBD 3, PSA 122.03, QED 0.19
Compound (SMILES): NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: WFYIZTPIVKULTE-UWXQCODUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 804.77, ALogP 7.14, HBA 6, HBD 5, PSA 133.52, QED 0.07
Compound (SMILES): CCCCCC(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(N)=O)[C@@H]2C[C@H]1OC(=O)O2
InChIKey: YZOCAKDGVCQOFA-OZPHKNKMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Activity against thromboxane A2 receptor evaluated by contraction of isolated rat thoracic aorta
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 379.5, ALogP 3.63, HBA 5, HBD 2, PSA 98.85, QED 0.31
Compound (SMILES): CCNC(=O)c1ccc(/C(=C2/C[C@H]3CC[C@@H](C2)N3)c2ccccc2)cc1
InChIKey: BGQPVZUXEXWXKC-YJKMOJFLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 346.47, ALogP 4.15, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cc1
InChIKey: DDROZLZWYHYOQR-UWXQCODUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 775.93, ALogP 4.63, HBA 7, HBD 6, PSA 181.13, QED 0.04
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCCC4)cn(Cc4ccc(OC(F)(F)F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC2CCCCC2)cc1
InChIKey: PSQPTKLJJATCRJ-ZAQUEYBZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 876.04, ALogP 6.55, HBA 8, HBD 6, PSA 190.36, QED 0.03
Compound (SMILES): Nc1n[s+]([O-])nc1NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: DUPAVAVETJQPOR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal homogenate
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 363.49, ALogP 2.65, HBA 7, HBD 2, PSA 99.36, QED 0.55
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1Oc1ccccc1C(=O)O
InChIKey: LFNVIDIEXIPKDB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 485.63, ALogP 7.05, HBA 5, HBD 1, PSA 77.24, QED 0.26
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C[C@H](/C=C/[C@@H](N)CS)C(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IQDKTIKXDJPXJN-XMCHONRWSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 509.74, ALogP 2.92, HBA 7, HBD 4, PSA 104.89, QED 0.23
Compound (SMILES): CCC[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@@](CCC)(NCCCC2CCCCC2)C1=O
InChIKey: UIIXBVIBMYKPTA-QHWMMSMNSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.72, ALogP 3.89, HBA 4, HBD 3, PSA 104.53, QED 0.31
Compound (SMILES): CCC[C@H](NCCCC1CCCCC1)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: JAIGSUZKOQFPSA-FKBYEOEOSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.68, ALogP 3.41, HBA 4, HBD 4, PSA 113.32, QED 0.27
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12
InChIKey: ZVOLCUVKHLEPEV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): CCCCCCCCCP(=O)(O)O[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: JDJOKDLUBRGPOU-ROUUACIJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 434.51, ALogP 3.51, HBA 5, HBD 3, PSA 130.16, QED 0.25
Compound (SMILES): CCCCCCCCP(=O)(O)O[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: VZUWBPKYRHXJSJ-IRXDYDNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 420.49, ALogP 3.12, HBA 5, HBD 3, PSA 130.16, QED 0.27
Compound (SMILES): CCCCCCCP(=O)(O)O[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: BEWXRIREORMMSI-HOTGVXAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.46, ALogP 2.73, HBA 5, HBD 3, PSA 130.16, QED 0.3
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3C)c2ccc(OC)cc2)cc1
InChIKey: YBLMKLANMRPPGX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 418.58, ALogP 5.24, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1cc(Br)cc(Br)c1
InChIKey: HGYTXKMHWGTDDL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 423.15, ALogP 5.18, HBA 3, HBD 0, PSA 30.71, QED 0.58
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(C#N)c3)c2cc1OCC
InChIKey: DCEONHCODXDXDK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 4.04, HBA 6, HBD 1, PSA 80.06, QED 0.73
Compound (SMILES): Cc1cc(Cn2cc[nH]c2=S)ccc1O
InChIKey: NBMYMCOCHJZRJC-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (25-81).
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 220.3, ALogP 2.61, HBA 3, HBD 2, PSA 40.95, QED 0.76
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LKJPYSCBVHEWIU-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to Androgen receptor (unknown origin)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.38, ALogP 2.88, HBA 5, HBD 2, PSA 107.26, QED 0.56
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccccc2Cl)c2cccc(O)c2)cc1
InChIKey: DQEZVQATMHYPIQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 487.04, ALogP 6.42, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): CCCCN(NC(=O)[C@H](CCC)N1CC[C@@](CCC)(NCCCC2CCCCC2)C1=O)C(=O)OCC
InChIKey: VRRUTUVTDHFHTP-RBJSKKJNSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 508.75, ALogP 5.17, HBA 5, HBD 2, PSA 90.98, QED 0.24
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: IZKLDTRUPWVXIX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 418.42, ALogP 3.41, HBA 9, HBD 2, PSA 124.4, QED 0.45
Compound (SMILES): CCCCN(NC(=O)[C@H](CCC)N1CC[C@@H](NCCCC2CCCCC2)C1=O)C(=O)OCC
InChIKey: WJTSWJAUWANESO-YADHBBJMSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 466.67, ALogP 4, HBA 5, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C1C(CC2)C1c1ccncc1
InChIKey: XPZLSAZRILMQEG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Human placental Cytochrome P450 19A1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 251.33, ALogP 3.53, HBA 2, HBD 0, PSA 22.12, QED 0.81
Compound (SMILES): CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@@H](NC(=O)[C@H](CC2CCCCC2)C(=O)OCC)C1=O
InChIKey: YSHKVLXQGHCDCA-LRSLUSHPSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.69, ALogP 2.04, HBA 6, HBD 3, PSA 147.9, QED 0.23
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: BYJYKJYYOSDFFJ-MLCQCVOFSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 604.75, ALogP 0.18, HBA 7, HBD 7, PSA 233.12, QED 0.07
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: OBZTVKAUYYDOFM-OZBJQVERSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 994.21, ALogP -2.89, HBA 12, HBD 14, PSA 407.85, QED 0.02
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(Oc2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIKey: BMQSDQUNXFHBPJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 504.53, ALogP 5.71, HBA 6, HBD 1, PSA 86.11, QED 0.35
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(Oc2ccccc2-c2nn[nH]n2)cc1
InChIKey: HKVMOTGUUWIFJB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.5, ALogP 4.63, HBA 7, HBD 1, PSA 94.4, QED 0.43
Compound (SMILES): COc1ccccc1CNC(=O)c1nn(CCN2CCOCC2)c2c(OC)cccc12
InChIKey: OMRMTIYZBXTTOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human cannabinoid receptor 2 in chinese hamster ovary cells using WIN-55212-2 mesylate[57-3H]
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 424.5, ALogP 2.32, HBA 7, HBD 1, PSA 77.85, QED 0.6
Compound (SMILES): COc1cccc2c(C(=O)NC3C(C)(C)[C@@H]4CC[C@@]3(C)C4)nn(CCN3CCOCC3)c12
InChIKey: CPTXZVAIZCMESQ-QFSZVTIDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human cannabinoid receptor 2 in chinese hamster ovary cells using WIN-55212-2 mesylate[57-3H]
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.59, ALogP 3.32, HBA 6, HBD 1, PSA 68.62, QED 0.75
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(O)cc1
InChIKey: OURDMTOJDPDHLM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 281.36, ALogP 3.36, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CCc1c(C(=O)NC2C(C)(C)[C@@H]3CC[C@@]2(C)C3)c2cccc(OC)c2n1CCN1CCOCC1
InChIKey: KLYCJMRYFUFNJU-DJJDOJJOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human cannabinoid receptor 2 in chinese hamster ovary cells using WIN-55212-2 mesylate[57-3H]
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.65, ALogP 4.49, HBA 5, HBD 1, PSA 55.73, QED 0.65
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c(O)c(I)c1
InChIKey: ZJSVUGLUFORBCI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 533.15, ALogP 4.57, HBA 4, HBD 1, PSA 50.94, QED 0.5
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1cc(Br)c(O)c(Br)c1
InChIKey: FJHNYMJZVBIXJG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.15, ALogP 4.89, HBA 4, HBD 1, PSA 50.94, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CCCNC(=O)NC2CCCCC2)C(=O)NO)cc1
InChIKey: BDLQFGZEEORNCJ-KRWDZBQOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 442.54, ALogP 1.26, HBA 6, HBD 5, PSA 145.86, QED 0.21
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccc(OC(F)(F)F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC2CCCCC2)cc1
InChIKey: KJNVAROEESKDMD-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 862.01, ALogP 6.16, HBA 8, HBD 6, PSA 190.36, QED 0.04
Compound (SMILES): COC(=O)c1ccc(Cn2cc(CN3CCCC3)c3ccc(NC(=O)N[C@@H](Cc4ccc(OC)cc4)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC4CCCCC4)cc32)cc1
InChIKey: MSQMVNBTMHCQCJ-ZAQUEYBZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 836.05, ALogP 5.05, HBA 9, HBD 6, PSA 207.43, QED 0.03
Compound (SMILES): CSCCC(NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: IBZUVHOHXHJQME-OALPUDEUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 821.82, ALogP 8.16, HBA 6, HBD 4, PSA 107.5, QED 0.08
Compound (SMILES): CCN(CC)Cc1cn(Cc2ccc(F)cc2)c2cc(NC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC3CCCCC3)ccc12
InChIKey: SYZUWUMWFGCTLQ-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 798.02, ALogP 5.65, HBA 7, HBD 6, PSA 181.13, QED 0.04
Compound (SMILES): Nc1nc(N)c(F)c(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)c1F
InChIKey: ATZZKXSUXVMBKY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 uM ATP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 383.33, ALogP 4.05, HBA 6, HBD 2, PSA 103.85, QED 0.55
Compound (SMILES): CCCC[S+](CCCC)Cc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N2.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: IOBYAZBUUJLUCN-HWTGJJCHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against hydrolysis of Gly-Pro-pNa by CD26 (Dipeptidyl peptidase IV) purified from CEM H01 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 617.84, ALogP 1.81, HBA 6, HBD 5, PSA 162.73, QED 0.28
Compound (SMILES): N[C@H]1CCCCNC(=O)CNC(=O)CNC(=O)c2cc(ccc2COc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: DARMIPFDISDYGY-ZEQRLZLVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against hydrolysis of Gly-Pro-pNa by CD26 (Dipeptidyl peptidase IV) purified from CEM H01 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 564.64, ALogP 0.67, HBA 7, HBD 5, PSA 171.96, QED 0.36
Compound (SMILES): CCCCCCCC[S+](CCCCCCCC)Cc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N2.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: YTCLTQOYFLZFLO-QNMHLEHBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against hydrolysis of Gly-Pro-pNa by CD26 (Dipeptidyl peptidase IV) purified from CEM H01 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 730.05, ALogP 4.93, HBA 6, HBD 5, PSA 162.73, QED 0.12
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2cccs2)c2cccc(O)c2)cc1
InChIKey: MOKIMDDFQVTSMH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 0.152 nM (pChEMBL 9.819999694824219)
Descriptors: MW 458.63, ALogP 5.83, HBA 4, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CCN1CCOCC1
InChIKey: GCIHBGLEBMQQFJ-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 768.99, ALogP 2.5, HBA 13, HBD 5, PSA 201.51, QED 0.12
Compound (SMILES): Fc1ccc(-c2[nH]ccc2-c2ccncc2)cc1
InChIKey: WJDBZZUDGFGXKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 uM ATP
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 238.27, ALogP 3.88, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CCC[C@@H](C(=O)NN(CC(C)C)C(N)=O)N1CC[C@@H](NCCCC2CCCCC2)C1=O
InChIKey: JVFHBQAGBRFHCR-UXHICEINSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.63, ALogP 2.77, HBA 4, HBD 3, PSA 107.77, QED 0.34
Compound (SMILES): COc1cc2c(cc1Br)CCC1C(c3ccncc3)C21
InChIKey: BKRNEVWSNKCMMT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Human placental Cytochrome P450 19A1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.23, ALogP 4.3, HBA 2, HBD 0, PSA 22.12, QED 0.82
Compound (SMILES): CCC[C@H](NC(=O)[C@](C)(CCC)NCCCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: SLCSAAHNPBPCAA-MCEYFSPLSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 466.71, ALogP 3.8, HBA 4, HBD 4, PSA 113.32, QED 0.26
Compound (SMILES): NCCCCC(CP(=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YMWSZSQXNKPFPB-ANYOKISRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 438.51, ALogP 3.1, HBA 4, HBD 3, PSA 120.93, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(C(C)C)cc2)CN1C/C=C/[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZBRWMPZZFJQOLX-CTXUMFRYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 495.71, ALogP 2.77, HBA 7, HBD 4, PSA 104.89, QED 0.25
Compound (SMILES): CCNC(=O)c1ccc(/C(=C2\C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: VAIVCBYGAFHCOZ-XWGZKPFFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 360.5, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1C/C(=C(/c1ccccc1)c1ccc(C(=O)NCC)cc1)C2
InChIKey: MEXPGTSLRDTLMA-UOFJDMSKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 386.54, ALogP 5.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(/C=C\c1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(OC(=O)/C=C\c2ccc(O)c(O)c2)C1O
InChIKey: KRZBCHWVBQOTNZ-VHOZIDCHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: CJRNHKSLHHWUAB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.44, ALogP 3.8, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): NS(=O)(=O)Oc1cccc(C(=O)c2ccccc2)c1
InChIKey: WRPUJPPBHRVDQK-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase compared to EMATE
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 277.3, ALogP 1.5, HBA 4, HBD 1, PSA 86.46, QED 0.86
Compound (SMILES): COc1cccc(C(=O)c2cccc(OS(N)(=O)=O)c2)c1
InChIKey: WHDKAZSQSIKUGW-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase compared to EMATE
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.33, ALogP 1.51, HBA 5, HBD 1, PSA 95.69, QED 0.84
Compound (SMILES): COc1ccc(C(=O)c2cccc(OS(N)(=O)=O)c2)cc1
InChIKey: ARBLJGHHCKHHLN-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase compared to EMATE
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 307.33, ALogP 1.51, HBA 5, HBD 1, PSA 95.69, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CCCNC(=O)N[C@H](C)c2ccccc2)C(=O)NO)cc1
InChIKey: REHPNGSPEHIGJK-BEFAXECRSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 464.54, ALogP 1.69, HBA 6, HBD 5, PSA 145.86, QED 0.19
Compound (SMILES): COc1ccc(C[C@@H](NC(=O)C2C[C@@H](O)CN2C(=O)c2cn(C)c3ccccc23)C(=O)N(C)Cc2ccccc2)cc1
InChIKey: ZSJLPRUEBXAPSV-FFBJGFBZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 568.67, ALogP 3.15, HBA 6, HBD 2, PSA 104.11, QED 0.32
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1F)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
InChIKey: ZBNDUBFDBMSFEV-RUMFETKXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 556.64, ALogP 3.28, HBA 5, HBD 2, PSA 94.88, QED 0.35
Compound (SMILES): CC(=O)Nc1cc2c(ccc3ccccc32)oc1=O
InChIKey: GLGOAFMFRQOUSV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 253.26, ALogP 2.9, HBA 3, HBD 1, PSA 59.31, QED 0.54
Compound (SMILES): Oc1cccc2c1CCC1C(c3ccncc3)C21
InChIKey: GHVIXHADLSTRNY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Human placental Cytochrome P450 19A1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 237.3, ALogP 3.23, HBA 2, HBD 1, PSA 33.12, QED 0.83
Compound (SMILES): NC(=O)CCC(NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: MZGUDDOPVAJERM-RWXFGYRSSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 818.75, ALogP 6.67, HBA 6, HBD 5, PSA 150.59, QED 0.08
Compound (SMILES): NC(=O)NCCCC(NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: JJWHGZUFYLGJMF-OALPUDEUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 847.79, ALogP 6.85, HBA 6, HBD 6, PSA 162.62, QED 0.06
Compound (SMILES): O=C(Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC(Cc1c[nH]cn1)C(=O)NCc1ccccc1
InChIKey: KAIRDRAOLOPZSO-SQTCDLSVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 827.76, ALogP 7.37, HBA 6, HBD 5, PSA 136.18, QED 0.07
Compound (SMILES): CCC[C@H](NC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: GWTNMETZOMWHKD-NEWJYFPISA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 533.71, ALogP 2.26, HBA 6, HBD 5, PSA 151.65, QED 0.21
Compound (SMILES): COc1ccc(Br)c2c1CCC1C(c3ccncc3)C21
InChIKey: SLXPOBZDYHEQIS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Human placental Cytochrome P450 19A1
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 330.23, ALogP 4.3, HBA 2, HBD 0, PSA 22.12, QED 0.82
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@H](/C=C/[C@@H](N)CS)C(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IERZLNBGVHDSLT-VVWJBCSXSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 523.72, ALogP 2.44, HBA 7, HBD 4, PSA 121.96, QED 0.23
Compound (SMILES): Nc1nc(N)c(F)c(-c2nc(-c3cccc(C(F)(F)F)c3)c(-c3ccncc3)[nH]2)c1F
InChIKey: GZPQHXFTOBWRKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 uM ATP
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 432.36, ALogP 4.66, HBA 5, HBD 3, PSA 106.5, QED 0.41
Compound (SMILES): CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@H](NC(=O)[C@H](CC2CCCCC2)C(=O)OCC)C1=O
InChIKey: YSHKVLXQGHCDCA-CMOCDZPBSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.69, ALogP 2.04, HBA 6, HBD 3, PSA 147.9, QED 0.23
Compound (SMILES): CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@H](NC(=O)[C@H](Cc2ccccc2)C(=O)OCC)C1=O
InChIKey: OLNMJKKOIYGUDB-CMOCDZPBSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 516.64, ALogP 1.31, HBA 6, HBD 3, PSA 147.9, QED 0.25
Compound (SMILES): C[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: FBRHZKXPKIPHME-HOCLYGCPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 383.38, ALogP 2.68, HBA 4, HBD 2, PSA 104.14, QED 0.5
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(Oc2ccccc2NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: OGTLHWRELMGVOZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 654.56, ALogP 7.62, HBA 6, HBD 1, PSA 86.11, QED 0.18
Compound (SMILES): CCC[C@@H](CN[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC
InChIKey: WKKVENFDVXPGQK-ZJZGAYNASA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 590.77, ALogP 0.66, HBA 7, HBD 7, PSA 216.05, QED 0.06
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3cccc(F)c3)n2)cc1
InChIKey: XKIAIGOKZQNHID-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Tested in vitro for its ability to stimulate increase in cAMP in CHO cells expressing the cloned human beta-3 adrenergic receptor
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 572.67, ALogP 4.06, HBA 8, HBD 3, PSA 122.03, QED 0.19
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCc2ccccc2)cc1
InChIKey: MQSSXWGHQSHMIG-YATWDLPUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 818.01, ALogP 5.45, HBA 7, HBD 6, PSA 181.13, QED 0.03
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1cc(Br)c(O)c(Br)c1
InChIKey: BPBNAPMMJPPUIJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 549.19, ALogP 5.67, HBA 5, HBD 1, PSA 60.05, QED 0.43
Compound (SMILES): CCCOC(=O)c1c(C)c(C(=O)OC(C)(C)C)c(C)n1C
InChIKey: IEKBAERHRIBSIF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibitory concentration required against rat mGluR1a in CHO cells using the CDP-DAG accumulation method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 295.38, ALogP 3.16, HBA 5, HBD 0, PSA 57.53, QED 0.8
Compound (SMILES): CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@H](NCCCC2CCCCC2)C1=O
InChIKey: CPWOKALQLDEEOB-ACRUOGEOSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.64, ALogP 2.72, HBA 4, HBD 3, PSA 104.53, QED 0.39
Compound (SMILES): CN1C(=O)Nc2ccc(OC(=O)c3ccccc3)cc2C12NC(=O)NC2=O
InChIKey: RWEUZGIZWUOOCM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.33, ALogP 1.38, HBA 5, HBD 3, PSA 116.84, QED 0.42