lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(=O)N(CCC(=O)c1c(CC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F)c1cccnc1
InChIKey: QBFKQSDMKSSMRE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibitory activity at Angiotensin II type 2 receptor.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 733.91, ALogP 7.51, HBA 9, HBD 1, PSA 140.56, QED 0.1
Compound (SMILES): CC(C)NC(=O)C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1C(=O)c1nc2c(s1)CN(C)CC2
InChIKey: QWXSOLJLDGVQNB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 576.14, ALogP 2.98, HBA 7, HBD 1, PSA 102.92, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OIXQINQYMGNCII-YRVFCXMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1063.23
Compound (SMILES): O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O
InChIKey: XEDWWPGWIXPVRQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 278.22, ALogP 1.15, HBA 7, HBD 6, PSA 138.45, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(O)cc(O)c1
InChIKey: KVVSCMOUFCNCGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 320.52, ALogP 6.73, HBA 2, HBD 2, PSA 40.46, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DZFMLNMPSVVWNC-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 921, ALogP 0.09, HBA 11, HBD 10, PSA 334.38, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCNC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CMYDNIJMVCZZQK-BQYLNSIHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 906.03, ALogP 2, HBA 10, HBD 9, PSA 305.28, QED 0.03
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N3CCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: YXQSLSJCYHPICP-VHSZZVNMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 447.62, ALogP 4.6, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): CC(O)C(O)C1CNc2nc(N)nc(N)c2N1
InChIKey: NDSDGUULXHNXGA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Sus scrofa
UniProt: Q28969
Assay: Inhibitory activity against Nitric oxide synthase (derived from porcine brain cerebellum)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 240.27, ALogP -1.41, HBA 8, HBD 6, PSA 142.34, QED 0.37
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CCCC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: YDAKKQICDQDIOC-BIWUZHOCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 505.75, ALogP 6.41, HBA 4, HBD 0, PSA 36.02, QED 0.29
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N3CCCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: HWJXNJUIVILBAP-UQARTHHBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 475.68, ALogP 5.38, HBA 4, HBD 0, PSA 36.02, QED 0.5
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N3CCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: ZMVFPDSYCFNQEK-IWHLBADBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 461.65, ALogP 4.99, HBA 4, HBD 0, PSA 36.02, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WLTSODCLBUFUDX-MQDBWYGVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 977.11, ALogP 1.65, HBA 11, HBD 10, PSA 334.38, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZYFZAOVAALGAJO-MQDBWYGVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 977.11, ALogP 1.5, HBA 11, HBD 10, PSA 334.38, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HVCMNKCXHIIFDJ-MQDBWYGVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 975.09, ALogP 1.31, HBA 11, HBD 8, PSA 316.8, QED 0.04
Compound (SMILES): CCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: ZTGHZZFXEASVBV-QPTUXGOLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 465.55, ALogP 2.33, HBA 5, HBD 3, PSA 121.96, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O
InChIKey: CAAKGZMZBILONA-TZRRMPRUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 583.73, ALogP 0.88, HBA 6, HBD 6, PSA 186.58, QED 0.12
Compound (SMILES): Nc1nc(N(Cc2ccccc2)Cc2ccccc2)c2nc(-c3ccccc3)cnc2n1
InChIKey: QSNZOWTXIXJCER-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Sus scrofa
UniProt: Q28969
Assay: Inhibitory activity against Nitric oxide synthase (derived from porcine brain cerebellum)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 418.5, ALogP 4.88, HBA 6, HBD 1, PSA 80.82, QED 0.42
Compound (SMILES): COc1ccc(-c2cnc3nc(N)nc(N(C)C)c3n2)cc1
InChIKey: OCCSNEPSJCWIKJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Sus scrofa
UniProt: Q28969
Assay: Inhibitory activity against Nitric oxide synthase (derived from porcine brain cerebellum)
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 296.33, ALogP 1.74, HBA 7, HBD 1, PSA 90.05, QED 0.79
Compound (SMILES): O=P(O)(O)C(O)(CCNCCCOc1ccccc1)P(=O)(O)O
InChIKey: KZFMRKCPGOONMR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 369.25, ALogP 0.44, HBA 5, HBD 6, PSA 156.55, QED 0.25
Compound (SMILES): COc1ccc(-c2cnc3nc(N)nc(N4CCCCC4)c3n2)cc1
InChIKey: CZZRWSBRKWQXNF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Sus scrofa
UniProt: Q28969
Assay: Inhibitory activity against Nitric oxide synthase (derived from porcine brain cerebellum)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 336.4, ALogP 2.67, HBA 7, HBD 1, PSA 90.05, QED 0.79
Compound (SMILES): COc1ccc(-c2cnc3nc(N)nc(N4CCOCC4)c3n2)cc1
InChIKey: UMIKXAFNBRZUCM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Sus scrofa
UniProt: Q28969
Assay: Inhibitory activity against Nitric oxide synthase (derived from porcine brain cerebellum)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 338.37, ALogP 1.51, HBA 8, HBD 1, PSA 99.28, QED 0.77
Compound (SMILES): C1=CC2(CCN(CCc3cccc4ccccc34)CC2)Oc2ccccc21
InChIKey: KFOQZPZUMXHKTJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor expressed in LM cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 355.48, ALogP 5.32, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): COc1ccc(OC)c2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: NCRWZJOWOSHPED-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Ratio of Koff to that of Kon was determined on human leukocyte elastase(HLE)
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 433.47, ALogP 1.57, HBA 10, HBD 0, PSA 116.51, QED 0.53
Compound (SMILES): COc1cc2nccc(Oc3cccc(Br)c3)c2cc1OC
InChIKey: OVJMXMWWASQPSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGF-R) autophosphorylation in A431 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.21, ALogP 4.81, HBA 4, HBD 0, PSA 40.58, QED 0.67
Compound (SMILES): COc1cc2nccc(Oc3cccc(F)c3)c2cc1OC
InChIKey: LQOBRLFNSGKIFO-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 299.3, ALogP 4.18, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): Nc1nc(N2CCCCC2)c2nc(-c3ccccc3)cnc2n1
InChIKey: WDQYBWDVNUOSGP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Sus scrofa
UniProt: Q28969
Assay: Inhibitory activity against Nitric oxide synthase (derived from porcine brain cerebellum)
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 306.37, ALogP 2.66, HBA 6, HBD 1, PSA 80.82, QED 0.78
Compound (SMILES): NCC[C@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])C(=O)O
InChIKey: BATAYPXSEOMBHC-BQBZGAKWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Binding affinity against recombinant bovine Endothelial nitric oxide synthase.
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 319.32, ALogP -2.89, HBA 7, HBD 6, PSA 211.99, QED 0.08
Compound (SMILES): O=C(O)CC[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIKey: PORIKHQMUILFLS-NWQNCHOTSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) was determined
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 297.26, ALogP -0.53, HBA 5, HBD 2, PSA 121.21, QED 0.65
Compound (SMILES): COc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: CCHZXKUIBPNVKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGF-R) autophosphorylation in A431 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.37, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.74
Compound (SMILES): Cc1ccc(Cl)c(Nc2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)c1
InChIKey: UOOGYXHQWUAUFW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 427.94, ALogP 4.23, HBA 7, HBD 3, PSA 82.54, QED 0.47
Compound (SMILES): Cc1ccc(F)c(Nc2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)c1
InChIKey: RCBOIPKMQXPOTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 411.48, ALogP 3.71, HBA 7, HBD 3, PSA 82.54, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC1(CCN(CCc3cccc4ccccc34)CC1)CC2=O
InChIKey: KWGFRDRXXIKKIO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor expressed in LM cells
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 464.59, ALogP 4.25, HBA 5, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: GWFIDOKEVUDHAB-SWYRRKHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 435.61, ALogP 4.46, HBA 4, HBD 0, PSA 36.02, QED 0.57
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1C(=O)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12
InChIKey: PLLWRXKRZRSORW-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Functional affinity was evaluated by measuring the intracellular calcium concentration in CHO cells transfected with the human Tachykinin receptor 2 using Fura-2
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 607.82, ALogP 6.09, HBA 4, HBD 2, PSA 75.44, QED 0.18
Compound (SMILES): O=C(c1ccccc1C(=O)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12
InChIKey: GPYAAZVGXFVYBF-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Functional affinity was evaluated by measuring the intracellular calcium concentration in CHO cells transfected with the human Tachykinin receptor 2 using Fura-2
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 737.05, ALogP 6.9, HBA 6, HBD 2, PSA 78.68, QED 0.11
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(Cc3ccccc3)C2=O)cc1
InChIKey: MRONYHYWJWVKKK-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 7199.99 nM (pChEMBL 5.139999866485596)
Descriptors: MW 385.47, ALogP 2.69, HBA 5, HBD 1, PSA 73.95, QED 0.68
Compound (SMILES): CCCCCCCCCCOCc1cnc2nc(N)nc(N)c2n1
InChIKey: RPBIXWKHVLOUPN-UHFFFAOYSA-N
Target: Inducible nitric oxide synthase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BDP5
Assay: Inhibitory activity against Nitric oxide synthase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 332.45, ALogP 3.24, HBA 7, HBD 2, PSA 112.83, QED 0.61
Compound (SMILES): Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: QADGBOQVBUXZKO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Effective concentrations against Retinoic acid receptor RXR-beta
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 350.46, ALogP 5.27, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(C(C)C)C(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: CYICNDXWTYTFMA-UQARTHHBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 477.69, ALogP 5.62, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CCC)CCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: PEOYUWUCKZVWCZ-UQARTHHBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 477.69, ALogP 5.63, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): COc1cc(OC)c2c(c1)S(=O)(=O)N(CSc1nnnn1-c1ccccc1)C2=O
InChIKey: OHKSYBZANUOMSB-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Apparent binding constant Ki=Kon/Koff
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 433.47, ALogP 1.57, HBA 10, HBD 0, PSA 116.51, QED 0.53
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1Cl)C(C)(C)CCC2(C)C
InChIKey: ARSPFAPDBRQSDD-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells
Measurement: EC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 368.9, ALogP 6.45, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1Br)C(C)(C)CCC2(C)C
InChIKey: JRRBUWNHWCKPBW-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.36, ALogP 6.56, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC1(CCN(CCc3ccccn3)CC1)CC2=O
InChIKey: SPDFHNLNFIMTBW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor expressed in LM cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 415.52, ALogP 2.5, HBA 6, HBD 1, PSA 88.6, QED 0.81
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@H]1CCOC1
InChIKey: PKJPLBXKJRGYRL-NKGNNZHESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 < 0.03 nM (pChEMBL 10.52299976348877)
Descriptors: MW 558.68, ALogP 3.5, HBA 6, HBD 4, PSA 117.12, QED 0.29
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: CHQNQZTUBMLBST-RUZDIDTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.63, ALogP 3.26, HBA 5, HBD 5, PSA 168.23, QED 0.16
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: LBHLMTWXRYHZBQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Ratio of Koff to that of Kon was determined on human leukocyte elastase(HLE)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.47, ALogP 1.57, HBA 10, HBD 0, PSA 116.51, QED 0.53
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: PVVQIDJUCGYOLM-RNHFSVANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 421.59, ALogP 4.07, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)NCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: ILKRGFKOTHKFFT-OHUGHZGNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 as inhibition of [3H]DADAL binding to rat brain membranes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.59, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: PVVQIDJUCGYOLM-OHUGHZGNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 421.59, ALogP 4.07, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3ccncc3)C2=O)cc1
InChIKey: KDDZVJQCAMDQTB-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 372.43, ALogP 2.09, HBA 6, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](Sc1ccc(N=[N+]=[N-])cc1)C1C2CC[C@]2(C)C(=O)CCC12
InChIKey: UFIQNZVZPASSNX-QGICKFDUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.59, ALogP 6.8, HBA 4, HBD 0, PSA 82.9, QED 0.3
Compound (SMILES): Nc1nc(N)c2c(n1)NC(c1ccccc1)CN2
InChIKey: IZJDAHCBVJUGIG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Sus scrofa
UniProt: Q28969
Assay: Inhibitory activity against Nitric oxide synthase (derived from porcine brain cerebellum)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 242.29, ALogP 1.22, HBA 6, HBD 4, PSA 101.88, QED 0.6
Compound (SMILES): Nc1nc(N)c2c(n1)NCC(c1ccccc1)N2
InChIKey: VEKRIXRQADJFAG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Sus scrofa
UniProt: Q28969
Assay: Inhibitory activity against Nitric oxide synthase (derived from porcine brain cerebellum)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 242.29, ALogP 1.22, HBA 6, HBD 4, PSA 101.88, QED 0.6
Compound (SMILES): CNCC1CNc2nc(N)nc(O)c2N1
InChIKey: LHIQNSIRCHEIBK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 210.24, ALogP -0.81, HBA 7, HBD 5, PSA 108.12, QED 0.43
Compound (SMILES): Nc1nc(N2CCOCC2)c2nc(-c3ccccc3)cnc2n1
InChIKey: BIVJDBZOQRPQBD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Sus scrofa
UniProt: Q28969
Assay: Inhibitory activity against Nitric oxide synthase (derived from porcine brain cerebellum)
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 308.35, ALogP 1.51, HBA 7, HBD 1, PSA 90.05, QED 0.77
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(N)=O)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: MOPAGBUTUMYKRR-IEGUWTFLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 393.53, ALogP 3.46, HBA 4, HBD 1, PSA 58.8, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
InChIKey: DACRXUMALCQYAS-JHNSYDJNSA-N
Target: Renin-1 (SINGLE PROTEIN), Mus musculus
UniProt: P06281
Assay: Inhibitory activity against mouse renin
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 879.07, ALogP 2.4, HBA 11, HBD 8, PSA 267.49, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
InChIKey: HSIRWURLJCQVII-MRHHCFRNSA-N
Target: Renin-1 (SINGLE PROTEIN), Mus musculus
UniProt: P06281
Assay: Inhibitory activity against mouse renin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 813.01, ALogP 2.45, HBA 10, HBD 7, PSA 238.81, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
InChIKey: GAENVHATERNULE-ZEEPROBFSA-N
Target: Renin-1 (SINGLE PROTEIN), Mus musculus
UniProt: P06281
Assay: Inhibitory activity against mouse renin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 827.04, ALogP 2.8, HBA 10, HBD 6, PSA 230.02, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1COCCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H](C)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
InChIKey: GTUGRJBQGCGAQL-OOAKFPIBSA-N
Target: Renin-1 (SINGLE PROTEIN), Mus musculus
UniProt: P06281
Assay: Inhibitory activity against mouse renin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 826.99, ALogP 1.54, HBA 11, HBD 6, PSA 239.25, QED 0.13
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C(C)C)C(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: CYICNDXWTYTFMA-UAABGXCFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 477.69, ALogP 5.62, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)NC(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: CFWRGFJCHUHGTL-RZIGYZOXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 463.67, ALogP 5.28, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3cccc4ccccc34)CC1)O2
InChIKey: KVIRFFFBTUTUIZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor expressed in LM cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 545.66, ALogP 5.29, HBA 7, HBD 1, PSA 101.74, QED 0.35
Compound (SMILES): O=C1CC2(CCN(CCc3cccc4ccccc34)CC2)Oc2ccc(NS(=O)(=O)Cc3ccccc3)cc21
InChIKey: MLGILCIYEMBRNJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor expressed in LM cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 540.69, ALogP 5.82, HBA 5, HBD 1, PSA 75.71, QED 0.32
Compound (SMILES): N=C(N)c1cccc(C(=O)NCC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: VZUDBSUHPQVQIC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.51, ALogP 1.65, HBA 5, HBD 5, PSA 168.23, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccc(C(=N)N)c1)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: APAWDSLNWRMJAD-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.59, ALogP 2.68, HBA 5, HBD 5, PSA 168.23, QED 0.24
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)NC(C)(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: XQTZSVYIDWTVDS-YZIHRLCOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 449.64, ALogP 4.89, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN(CCCc2ccccc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1
InChIKey: IZVROLMEXNRNHZ-HKBQPEDESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 503.65, ALogP 5.04, HBA 5, HBD 0, PSA 65.16, QED 0.29
Compound (SMILES): Nc1nccc2ccc(C(=O)N3Cc4ccccc4C[C@H]3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)cc12
InChIKey: CKPLPYKNMZXMFH-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.67, ALogP 4.34, HBA 6, HBD 3, PSA 148.48, QED 0.28
Compound (SMILES): Nc1noc2ccc(C(=O)N[C@@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c3ccccc3)cc12
InChIKey: LKPTUGLHHHZEJM-RUZDIDTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.59, ALogP 3.83, HBA 7, HBD 4, PSA 170.41, QED 0.24
Compound (SMILES): N=C(N)c1cccc(C(=O)N2Cc3ccc(O)cc3C[C@@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: PLMQGUCIDWXZIM-AREMUKBSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.64, ALogP 3.2, HBA 6, HBD 5, PSA 179.67, QED 0.18
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(NC(=O)c2c(C)cccc2C)c2ccccc2)n1
InChIKey: IBUUHJHUWCNKGA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 475.68, ALogP 6.73, HBA 5, HBD 1, PSA 72.7, QED 0.25
Compound (SMILES): Cn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21
InChIKey: XLMPPFTZALNBFS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Reversible inhibition of aromatase (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 324.77, ALogP 2.85, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2ccc3c(c2)C(=O)CC2(CCN(CCc4cccc5ccccc45)CC2)O3)c1
InChIKey: QYNFZZOONQJAIB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor expressed in LM cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 530.65, ALogP 4.42, HBA 7, HBD 1, PSA 93.53, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccccn3)CC1)O2
InChIKey: XKYLWRMBNQDHDM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor expressed in LM cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 415.52, ALogP 2.5, HBA 6, HBD 1, PSA 88.6, QED 0.81
Compound (SMILES): CCOCC1CNc2nc(N)nc(N)c2N1
InChIKey: WVQOFYTWWHIHAI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Sus scrofa
UniProt: Q28969
Assay: Inhibitory activity against Nitric oxide synthase (derived from porcine brain cerebellum)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 224.27, ALogP -0.12, HBA 7, HBD 4, PSA 111.11, QED 0.57
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: GWFIDOKEVUDHAB-YZIHRLCOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 435.61, ALogP 4.46, HBA 4, HBD 0, PSA 36.02, QED 0.57
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CCC)CCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: PEOYUWUCKZVWCZ-UAABGXCFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 477.69, ALogP 5.63, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OC1CCCC1
InChIKey: UMNROTOYYWSPDV-KHQGQIEXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 556.7, ALogP 4.65, HBA 5, HBD 4, PSA 107.89, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1COCCCCCCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H](C)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
InChIKey: GKKULMDDWMBPTR-CDWRKOINSA-N
Target: Renin-1 (SINGLE PROTEIN), Mus musculus
UniProt: P06281
Assay: Inhibitory activity against mouse renin
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 883.1, ALogP 3.1, HBA 11, HBD 6, PSA 239.25, QED 0.13
Compound (SMILES): CCC(C)(N)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C)C(C)C
InChIKey: OQUMTPGNPJBXDI-SKVWWOFPSA-N
Target: Renin-1 (SINGLE PROTEIN), Mus musculus
UniProt: P06281
Assay: Inhibitory activity against mouse renin
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 700.92, ALogP 0.55, HBA 9, HBD 9, PSA 249.28, QED 0.08
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN1CCC2(CC1)CC(=O)c1ccc(NS(C)(=O)=O)cc1O2
InChIKey: MRBDOYSYHLKZAG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor expressed in LM cells
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 467.59, ALogP 3.89, HBA 5, HBD 2, PSA 91.5, QED 0.59
Compound (SMILES): CCN(CC)c1nc(N)nc2c1NC(c1ccc(Cl)cc1)CN2
InChIKey: IPHXEBOGNDNEFM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min
Measurement: IC50 = 13970 nM (pChEMBL 4.860000133514404)
Descriptors: MW 332.84, ALogP 3.14, HBA 6, HBD 3, PSA 79.1, QED 0.8
Compound (SMILES): COc1ccccc1CCN1CCC2(CC1)CC(=O)c1ccc(NS(C)(=O)=O)cc1O2
InChIKey: QBFJWYVQWOPOQH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor expressed in LM cells
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 444.55, ALogP 3.11, HBA 6, HBD 1, PSA 84.94, QED 0.74
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCNC(=O)C1=O
InChIKey: JIHDGYVUJHELTN-DSNGMDLFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 597.76, ALogP 1.27, HBA 6, HBD 6, PSA 186.58, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O
InChIKey: KNWUAZPNEHMDPN-TZRRMPRUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 583.73, ALogP 0.88, HBA 6, HBD 6, PSA 186.58, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](c2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O
InChIKey: TWCDKVREOXEJMY-XPNTWCBSSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 555.68, ALogP 0.62, HBA 6, HBD 6, PSA 186.58, QED 0.13
Compound (SMILES): O=C1c2ccccc2CC12CCN(CCc1cccc3ccccc13)CC2
InChIKey: LXIPAAJKLDMQAA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor expressed in LM cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 355.48, ALogP 4.9, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CCc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: QILMPCDNRZKKIT-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 5.53, HBA 2, HBD 1, PSA 54.37, QED 0.73
Compound (SMILES): Nc1nc(NCC2CCCCC2)c2c(n1)NCC(c1ccc(Cl)cc1)N2
InChIKey: RQCRZQBYIWDMKJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 372.9, ALogP 4.28, HBA 6, HBD 4, PSA 87.89, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)NCCCN(Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O
InChIKey: SLYBJCUKCICSBD-NDEPHWFRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 542.68, ALogP 4.32, HBA 7, HBD 1, PSA 103.49, QED 0.36
Compound (SMILES): CCCc1nc(CC)c(C(=O)CCN(C(=O)c2ccccc2)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: ADYRAXCAXZNNFK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of [125I]-[Sar1,Ile8]Ang II binding at rat angiotensin II (type 2) receptor.
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 766.94, ALogP 8.63, HBA 8, HBD 1, PSA 127.67, QED 0.09
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN(Cc2cccnc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1
InChIKey: QFRFAEZUAFKYNV-NDEPHWFRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 476.58, ALogP 4, HBA 6, HBD 0, PSA 78.05, QED 0.36
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIKey: GFHBKJYHFOVYOH-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.54, ALogP 6.92, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1CC)C(C)(C)CCC2(C)C
InChIKey: RJKMEUBHGGZRDO-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.51, ALogP 6.36, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): N=C(N)c1cccc(C(=O)N2Cc3ccc(O)cc3C[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: PLMQGUCIDWXZIM-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.64, ALogP 3.2, HBA 6, HBD 5, PSA 179.67, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCNC(=O)[C@H](CCc2ccccc2)NC(=O)C1=O
InChIKey: IPVKRYOBGSSQMP-IBHPWDLASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 702.86, ALogP 0.83, HBA 7, HBD 7, PSA 215.68, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCNC(=O)[C@H](CC(c2ccccc2)c2ccccc2)NC(=O)C1=O
InChIKey: GZZNFOSOLRYGJI-FRMAJCGESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 778.96, ALogP 2.42, HBA 7, HBD 7, PSA 215.68, QED 0.07
Compound (SMILES): CCOC(=O)C[C@H](O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: VOLSVJOGWHOTLO-AAXRKXIRSA-N
Target: Rhizopuspepsin (SINGLE PROTEIN), Rhizopus microsporus var. chinensis
UniProt: P06026
Assay: Inhibition of Rhizopus chinensis pepsin
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 542.72, ALogP 1.42, HBA 7, HBD 5, PSA 162.93, QED 0.13
Compound (SMILES): Nc1[nH]nc2ccc(C(=O)N[C@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c3ccccc3)cc12
InChIKey: JRWNGSOUJJAUPR-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 540.61, ALogP 3.57, HBA 6, HBD 5, PSA 173.06, QED 0.21
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: DTWSBQRVSPGMCV-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 613.7, ALogP 3.55, HBA 7, HBD 5, PSA 194.53, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1COCCCCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H](C)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
InChIKey: UWJDXBLBDXDXEK-OUXIQBBVSA-N
Target: Renin-1 (SINGLE PROTEIN), Mus musculus
UniProt: P06281
Assay: Inhibitory activity against mouse renin
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 855.05, ALogP 2.32, HBA 11, HBD 6, PSA 239.25, QED 0.13
Compound (SMILES): CC(=O)O.CCOC(=O)C[C@H](O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: NFKXYWDRNVSVNC-WRFYFUCISA-N
Target: Rhizopuspepsin (SINGLE PROTEIN), Rhizopus microsporus var. chinensis
UniProt: P06026
Assay: Inhibition of Rhizopus chinensis pepsin
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 500.68, ALogP 1.24, HBA 7, HBD 5, PSA 159.85, QED 0.15
Compound (SMILES): N=C(N)c1cccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: GFNNYWHGGRIURL-AREMUKBSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.64, ALogP 3.49, HBA 5, HBD 4, PSA 159.44, QED 0.21
Compound (SMILES): N=C(N)c1cccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: GFNNYWHGGRIURL-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.64, ALogP 3.49, HBA 5, HBD 4, PSA 159.44, QED 0.21
Compound (SMILES): N=C(N)c1cccc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: SPIKQPNIMADOAR-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.57, ALogP 2.53, HBA 5, HBD 4, PSA 159.44, QED 0.31
Compound (SMILES): c1ccc2c(c1)CCC1(CCN(CCc3cccc4ccccc34)CC1)O2
InChIKey: MRGNBQGTIXPNTD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor expressed in LM cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 357.5, ALogP 5.24, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CCCN(CCC)c1nc(N)nc2c1NC(c1ccc(OC)cc1)CN2
InChIKey: QRWBKJRYFMHWON-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min
Measurement: IC50 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 356.47, ALogP 3.27, HBA 7, HBD 3, PSA 88.33, QED 0.7
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(N)=O)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: MOPAGBUTUMYKRR-STSQHVNTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 393.53, ALogP 3.46, HBA 4, HBD 1, PSA 58.8, QED 0.73
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1)NC1CCCCC1
InChIKey: IEPISVCAMUYFSM-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-1 adrenergic receptor
Measurement: EC50 = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 560.72, ALogP 3.28, HBA 7, HBD 5, PSA 140.23, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIKey: JKBJGEBTZREIFV-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-1 adrenergic receptor
Measurement: EC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 554.67, ALogP 3.47, HBA 7, HBD 5, PSA 140.23, QED 0.24
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN(CCCN)[C@H]2CCN(Cc3ccccc3)C2=O)cc1
InChIKey: NJRTXLQMEKTXLZ-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 442.57, ALogP 2.75, HBA 6, HBD 1, PSA 91.18, QED 0.52
Compound (SMILES): CC(C)c1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: SWBYVNBRVWWFJT-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.51, ALogP 6.09, HBA 2, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: PBXZHEOVJMPKDY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Effective concentrations against Retinoic acid receptor RXR-beta
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 336.43, ALogP 4.96, HBA 2, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIKey: PTQXTEKSNBVPQJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human HepG2 cells
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 501.73, ALogP 7.29, HBA 4, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: CHQNQZTUBMLBST-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.63, ALogP 3.26, HBA 5, HBD 5, PSA 168.23, QED 0.16