lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)Nc2ccc(C(=O)O)cc2)c1
InChIKey: GHWYBKPVWOOAPL-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 603.58, ALogP 3.07, HBA 8, HBD 4, PSA 173.48, QED 0.19
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)Nc2cccc(C(=O)O)c2)c1
InChIKey: SNCGFOXGVUAVRV-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 603.58, ALogP 3.07, HBA 8, HBD 4, PSA 173.48, QED 0.19
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(C/C=C/c3cc(C(=N)N)ccc3O)C(=O)CCC(=O)O)cc2C(F)(F)F)CC1
InChIKey: IPLPSOBFFRGWMN-QBHXWDKASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of coagulation factor IIa
Measurement: Ki = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 575.59, ALogP 4.45, HBA 6, HBD 5, PSA 164.03, QED 0.21
Compound (SMILES): CCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: COMHISAZXMNVHW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]Sar1-Ile8-AII (without BSA) from type 1 Angiotensin II receptor of rabbit aorta
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 450.55, ALogP 4.94, HBA 6, HBD 1, PSA 89.35, QED 0.38
Compound (SMILES): CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O
InChIKey: LPYMJMNMSVGMAZ-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 497.5, ALogP 1.48, HBA 7, HBD 3, PSA 136.18, QED 0.38
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c1ncn2C
InChIKey: DHYGGYFMXYRIGJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 222.25, ALogP -0.16, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)c2nc3cc(F)ccc3o2)c1=O
InChIKey: LJJRCMBYBCDTEQ-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 529.5, ALogP 3.52, HBA 8, HBD 2, PSA 133.11, QED 0.29
Compound (SMILES): CCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: XJKSERUTELYNMR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 222.25, ALogP -0.16, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)c2nccs2)c1=O
InChIKey: ISCYRTVYNLJNLW-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 477.52, ALogP 2.7, HBA 8, HBD 2, PSA 119.97, QED 0.38
Compound (SMILES): CCCCc1nc2ccccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UBQWVSHGGMIXLR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against Angiotensin II type 1 Receptor in rabbit aortic tissue
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.52, ALogP 4.63, HBA 6, HBD 1, PSA 89.35, QED 0.4
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)c2nc3ncccc3o2)c1=O
InChIKey: FZADIGASTHDCEN-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 512.5, ALogP 2.78, HBA 9, HBD 2, PSA 146, QED 0.3
Compound (SMILES): CCCCCCCC(=O)OCC(COC)OC(=O)CCCCCCC
InChIKey: UZJUOSCDDMIVDO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from CB2 receptor in mouse spleen membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.52, ALogP 4.81, HBA 5, HBD 0, PSA 61.83, QED 0.28
Compound (SMILES): CCOC(=O)CCC(=O)N(C/C=C/c1cc(C(=N)N)ccc1O)c1ccc(OC2CCN(C(C)=N)CC2)c(C(F)(F)F)c1
InChIKey: RTTQFIGRYFHGSR-YMPLOWLPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of coagulation factor IIa
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 603.64, ALogP 4.93, HBA 7, HBD 4, PSA 153.03, QED 0.16
Compound (SMILES): CCOC(=O)CCC(=O)N(C/C=C/c1cccc(C(=N)N)c1)c1ccc(OC2CCN(C(C)=N)CC2)c(C(F)(F)F)c1
InChIKey: JGKDGRZVRGTIIF-OQASYWHQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of coagulation factor IIa
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 587.64, ALogP 5.22, HBA 6, HBD 3, PSA 132.8, QED 0.19
Compound (SMILES): CCCCc1nc2ccc(N(C)C(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UCZOYWFJUMVFHA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]Sar1-Ile8-AII (without BSA) from type 1 Angiotensin II receptor of rabbit aorta
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 565.68, ALogP 5.86, HBA 8, HBD 1, PSA 118.89, QED 0.23
Compound (SMILES): COc1cccc(C=O)c1OP(=O)(O)O
InChIKey: CGEZBCISRKFHLZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src protein tyrosine kinase SH2 domain using scintillation proximity binding assay (SPA)
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 232.13, ALogP 0.98, HBA 4, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): CCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: HGFWMGARSDHJFP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 222.25, ALogP -0.16, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: DWKQSWOPFOFIHM-DJHGOXGWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 658.7, ALogP 3.8, HBA 7, HBD 4, PSA 171.21, QED 0.25
Compound (SMILES): Nc1cnc(-c2ccccc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
InChIKey: HUMKWHCZOMYLFG-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 559.57, ALogP 2.74, HBA 7, HBD 3, PSA 136.18, QED 0.24
Compound (SMILES): Nc1cnc(-c2cccc(Cl)c2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
InChIKey: NUNGDKUJSAHDEV-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 594.02, ALogP 3.39, HBA 7, HBD 3, PSA 136.18, QED 0.23
Compound (SMILES): C=CCN1CC[C@H]2c3cccc(OC)c3CC[C@H]21
InChIKey: ZRAGXRIXRXDXCR-DZGCQCFKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(NC/C=C/c3cc(C(=N)N)ccc3O)cc2C(F)(F)F)CC1
InChIKey: URUZCAASSFQCEX-NSCUHMNNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of coagulation factor IIa
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 476.5, ALogP 4.21, HBA 5, HBD 4, PSA 111.67, QED 0.35
Compound (SMILES): CCCCc1nc2ccc(NC(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RUOWGNIQYLRFQC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]Sar1-Ile8-AII (without BSA) from type 1 Angiotensin II receptor of rabbit aorta
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 551.65, ALogP 5.84, HBA 8, HBD 2, PSA 127.68, QED 0.22
Compound (SMILES): CCCCC(=O)Nc1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(=O)c2c1
InChIKey: IQIGBUKVWIOKAY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against Angiotensin II type 1 Receptor in rabbit aortic tissue
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 535.65, ALogP 5.76, HBA 7, HBD 2, PSA 118.45, QED 0.22
Compound (SMILES): C=CCN1CC[C@@H]2c3cccc(O)c3CC[C@H]21
InChIKey: MHHLELSXRBTNRD-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]raclopride-labeled dopamine receptor D2 in rat striatum.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNc2ccc(OC3CCN(C(N)=O)CC3)c(C(F)(F)F)c2)c1
InChIKey: GLBXBDIEHKDXLC-OWOJBTEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of coagulation factor IIa
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 477.49, ALogP 3.74, HBA 5, HBD 5, PSA 137.69, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: FHZPGIUBXYVUOY-VWGYHWLBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Negative logarithm of the molar concentration of an agonist to produce 50% of the maximum effect in guinea pig ileum (mu receptor) determined
Measurement: EC50 = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 802.89, ALogP -2, HBA 11, HBD 10, PSA 295.61, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)C1=O
InChIKey: HUVJHCQIPGJLPU-XJYHPMDOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Evaluated for its affinity towards Opioid receptor delta 1 in rat fore brain by displacing the radioligand [3H]DPDPE.
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 814.9, ALogP -1.78, HBA 11, HBD 9, PSA 286.82, QED 0.08
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: OVZTYDSBCJWESI-SSZFMOIBSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 346.34, ALogP 3.02, HBA 7, HBD 1, PSA 111.26, QED 0.39
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCNc2ccncc2)c1
InChIKey: MPTWCWHNLVMCRW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity against bovine Thrombin
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 383.47, ALogP 3.68, HBA 5, HBD 2, PSA 80.32, QED 0.58
Compound (SMILES): COc1cccc2c(CC(C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12
InChIKey: YJSBONOKYYPFLW-UWBLVGDVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 358.87, ALogP 4.08, HBA 3, HBD 3, PSA 57.28, QED 0.6
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=C3CC3)c3ccc(C(=O)O)cc3)ccc21
InChIKey: IBMBPTSPCXVWFN-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR beta
Measurement: AC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 360.5, ALogP 6.33, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(nc(C)n3Cc3ccc4ccc(C(=N)N)cc4c3)c2[N+](=O)[O-])CC1
InChIKey: AMHANGMCUDSEIH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for the selectivity against trypsin (Trp)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 499.58, ALogP 4.58, HBA 7, HBD 3, PSA 147.15, QED 0.15
Compound (SMILES): CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XUXPOYGCLABTCS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory concentration against angiotensin II receptor, type 2
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 550.67, ALogP 5.51, HBA 7, HBD 2, PSA 121.69, QED 0.25
Compound (SMILES): COc1cccc2c(C[C@H](C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12
InChIKey: YJSBONOKYYPFLW-UGSOOPFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity against human Beta-1 adrenergic receptor by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.87, ALogP 4.08, HBA 3, HBD 3, PSA 57.28, QED 0.6
Compound (SMILES): CC(C)=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: QDSXVZMDVWIEJZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-beta was evaluated in a cotransfection assay.
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 376.54, ALogP 6.88, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): C=CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: ZGIBYCLLIMGXEZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 220.23, ALogP -0.38, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(ncn2CCCl)n(C)c1=O
InChIKey: QCIARNIKNKKHFH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 242.67, ALogP -0.33, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(C/C=C/c3cccc(C(=N)N)c3)C(=O)c3ccc(C(=O)O)c(C(=O)O)c3)cc2C(F)(F)F)CC1
InChIKey: XZNCKJGAEMMGKU-BOOFMNMKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of coagulation factor IIa
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 651.64, ALogP 5.59, HBA 6, HBD 5, PSA 181.1, QED 0.14
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(C/C=C/c3cccc(C(=N)N)c3)C(=O)CCC(=O)O)cc2C(F)(F)F)CC1
InChIKey: ZWFWYXPOPDQVDE-YJGWQCCRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of coagulation factor IIa
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 559.59, ALogP 4.74, HBA 5, HBD 4, PSA 143.8, QED 0.24
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey: JWJOTENAMICLJG-JLAOSSPPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5-alpha reductase 2 isozyme.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 528.54, ALogP 6.58, HBA 2, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: FJMGVKBLNYZNRC-GBKFHWDXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5-alpha reductase 2 isozyme.
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 468.64, ALogP 6.21, HBA 2, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): CC(C)/C=C(/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: RHPPBDAFUHKZQF-QNGOZBTKSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR beta
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.54, ALogP 6.82, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): C[C@@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(Cl)c1
InChIKey: FHEYFIGWYQJVDR-UGSOOPFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity against human Beta-1 adrenergic receptor by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 402.88, ALogP 3.54, HBA 4, HBD 4, PSA 94.58, QED 0.44
Compound (SMILES): COc1cc(OC)nc(CC(C(=O)O)C(C)(Oc2ccc(SC)cc2)c2ccccc2)n1
InChIKey: KUCJLLMSQYNCNB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor showed weak activity
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 454.55, ALogP 4.45, HBA 7, HBD 1, PSA 90.77, QED 0.45
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: RDISPMRBPXPXDR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 468.61, ALogP 4.92, HBA 5, HBD 3, PSA 104.01, QED 0.28
Compound (SMILES): COC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: ZJOMBWSBLZDZAK-YANZXGQTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 331.46, ALogP 3.07, HBA 4, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): COc1cc2c(Nc3ccc(C)cc3F)ncnc2cc1OCC1CCNCC1
InChIKey: QAWSAMDJZZDGDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 396.47, ALogP 4.21, HBA 6, HBD 2, PSA 68.3, QED 0.65
Compound (SMILES): CCCN1CC[C@H]2c3cccc(O)c3CC[C@H]21
InChIKey: SHOJVFLWKSRVPH-GXTWGEPZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]raclopride-labeled dopamine receptor D2 in rat striatum.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=c1cc(CO)occ1O
InChIKey: BEJNERDRQOWKJM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosine kinase assessed as oxidation of 0.25 mM L-3,4-dihydroxyphenylalanine
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 142.11, ALogP -0.16, HBA 4, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): CCCCCCCCO
InChIKey: KBPLFHHGFOOTCA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 130.23, ALogP 2.34, HBA 1, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): Cc1cc2c(cc1C(=C1CC1)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: BZJCZXWWMFFDGB-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR alpha
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.52, ALogP 6.64, HBA 1, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(Cl)c1
InChIKey: FHEYFIGWYQJVDR-ACJLOTCBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity against human Beta-2 adrenergic receptor by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.88, ALogP 3.54, HBA 4, HBD 4, PSA 94.58, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C/CO
InChIKey: GLZPCOQZEFWAFX-JXMROGBWSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 154.25, ALogP 2.67, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NC[C@@H](O)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: AOIQKSHKQIJFMK-RUZDIDTESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 476.96, ALogP 4.69, HBA 5, HBD 2, PSA 80.56, QED 0.41
Compound (SMILES): COc1cc2c(Nc3c(F)cc(Cl)cc3F)ncnc2cc1OCC1CCNCC1
InChIKey: FYZOPODRENDNJN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 434.87, ALogP 4.69, HBA 6, HBD 2, PSA 68.3, QED 0.59
Compound (SMILES): CCCN1CC[C@H]2c3c(O)cccc3CC[C@H]21
InChIKey: UVOXCNCVSFLEPX-CHWSQXEVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIKey: FEJVSJIALLTFRP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from guinea pig cerebellum
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 410.43, ALogP 2.92, HBA 7, HBD 1, PSA 100, QED 0.57
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NC/C=C/c3cc(C(=N)N)ccc3O)cc2C(F)(F)F)CC1
InChIKey: WSZSQGHQATUDOF-WASIKGAASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of coagulation factor IIa
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 475.52, ALogP 4.66, HBA 5, HBD 5, PSA 118.45, QED 0.29
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@H]1C
InChIKey: LBLDMHBSVIVJPM-YZIHRLCOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1
Measurement: IC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 435.61, ALogP 4.54, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): OC1(c2ccc(-c3ccccc3)cc2)CN2CCC1CC2
InChIKey: WPCQYFUQHBLGAX-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 279.38, ALogP 3.27, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc(OC2CN3CCC2CC3)cc1
InChIKey: PXFAACCCJKQJNK-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Compound was tested for its inhibition against human OSC enzyme
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 341.84, ALogP 4.04, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: GECHUMIMRBOMGK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.3, ALogP 1.46, HBA 4, HBD 2, PSA 85.08, QED 0.81
Compound (SMILES): C[C@H](Cc1ccc(OCC(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: ZGGNJJJYUVRADP-ACJLOTCBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism of recombinant human beta-3 adrenergic receptor assayed by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 363.84, ALogP 3.06, HBA 4, HBD 3, PSA 78.79, QED 0.64
Compound (SMILES): NC(=O)C1CCC(CN2CCC(=C(c3ccccc3)c3ccc(F)cc3)CC2)O1
InChIKey: XEUBQMWKWUHVDM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity for Dopamine receptor D4
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.49, ALogP 3.76, HBA 3, HBD 1, PSA 55.56, QED 0.84
Compound (SMILES): c1ccc(CN2CCC(CCNc3ccc(-c4ccccc4)nn3)CC2)cc1
InChIKey: PHORSJQGLQBIOY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.52, ALogP 4.86, HBA 4, HBD 1, PSA 41.05, QED 0.64
Compound (SMILES): COC[C@H](C)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: MFMYNHRVBRHSFP-AWEZNQCLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 428.92, ALogP 3.99, HBA 5, HBD 1, PSA 69.56, QED 0.62
Compound (SMILES): COC[C@@H](C)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: MFMYNHRVBRHSFP-CQSZACIVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.92, ALogP 3.99, HBA 5, HBD 1, PSA 69.56, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NC[C@H](O)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: AOIQKSHKQIJFMK-VWLOTQADSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 476.96, ALogP 4.69, HBA 5, HBD 2, PSA 80.56, QED 0.41
Compound (SMILES): NCC(CC(=O)O)c1ccc(Cl)cc1
InChIKey: KPYSYYIEGFHWSV-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor in rat brain membranes
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2C
InChIKey: GJZLMIMXCYMPSI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 236.28, ALogP 0.09, HBA 6, HBD 0, PSA 61.82, QED 0.74
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NC/C=C/c3cccc(C(=N)N)c3)cc2C(F)(F)F)CC1
InChIKey: TYGCRUSCHGBIBW-VCZNOJSUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of coagulation factor IIa
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 459.52, ALogP 4.96, HBA 4, HBD 4, PSA 98.22, QED 0.35
Compound (SMILES): COc1cc2cc(CO)c(CO)c(-c3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: NZKILVAZKDWRAR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 414.45, ALogP 3.53, HBA 7, HBD 2, PSA 86.61, QED 0.58
Compound (SMILES): C[C@]12CCC(=O)C(Cl)=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)N(c1ccc(Cl)cc1)C1CCCC1
InChIKey: BBYABNFXUAVLAL-OFZUXSOTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 529.55, ALogP 7.1, HBA 3, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): c1ccc(-c2ccc(NCCCCN3CCc4ccccc4C3)nn2)cc1
InChIKey: VQRWUURJJTWFRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 358.49, ALogP 4.39, HBA 4, HBD 1, PSA 41.05, QED 0.64
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1C/C=C/c1cc(N)ccc1O
InChIKey: PDOXJLINLNULDP-YNSYCDMWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 433.56, ALogP 4.44, HBA 6, HBD 3, PSA 100.39, QED 0.23
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1C/C(C)=C/c1cccc(N)c1
InChIKey: LGUMIBZFRCAMKL-HLFXFWDMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.58, ALogP 5.12, HBA 5, HBD 2, PSA 80.16, QED 0.32
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1C/C=C/c1cccc(N)c1
InChIKey: KGDIXRUPHWTRKD-GDQKNDLDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 417.56, ALogP 4.73, HBA 5, HBD 2, PSA 80.16, QED 0.35
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1ccccc1C(F)(F)F
InChIKey: GPGLGVIBAVITFL-JLAOSSPPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5-alpha reductase 2 isozyme.
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 460.54, ALogP 5.56, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O
InChIKey: ODGTYAIFNCCEHW-JCGDXUMPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Beta-Lactamase inhibitory activity against represent active class C (P99) serine enzyme
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 263.27, ALogP -1.58, HBA 5, HBD 2, PSA 111.98, QED 0.58
Compound (SMILES): CC1(C)S[C@@H]2[C@H](CS)C(=O)N2[C@H]1C(=O)O
InChIKey: RHBQBGRVEOOJQL-JCGDXUMPSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 247.34, ALogP 0.68, HBA 4, HBD 2, PSA 57.61, QED 0.56
Compound (SMILES): COc1cc2cc3c(c(-c4cc(OC)c(OC)c(OC)c4)c2cc1OC)C(=O)OC3
InChIKey: VFULRIWYLLHLAZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition in vitro of Phosphodiesterase 5 isolated from guinea pig lung
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.42, ALogP 4.22, HBA 7, HBD 0, PSA 72.45, QED 0.56
Compound (SMILES): c1ccc2c(CC3CCNCC3)c[nH]c2c1
InChIKey: HKYWCJOLDLYIOL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of noradrenaline in rat brain hypothalamus
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 214.31, ALogP 2.71, HBA 1, HBD 2, PSA 27.82, QED 0.79
Compound (SMILES): COc1ccc2[nH]cc(CCC3CCNCC3)c2c1
InChIKey: IIKBAURXMKGMGY-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of noradrenaline in rat brain hypothalamus
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 258.36, ALogP 3.11, HBA 2, HBD 2, PSA 37.05, QED 0.88
Compound (SMILES): c1ccc2c(CCCC3CCNCC3)c[nH]c2c1
InChIKey: KQSOHMLYQGFHQS-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of noradrenaline in rat brain hypothalamus
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 242.37, ALogP 3.49, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): COc1cc2c(Nc3c(F)cc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIKey: KQEHWOWUWGAOSR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.9, ALogP 5.03, HBA 6, HBD 1, PSA 59.51, QED 0.57
Compound (SMILES): CC1=C2NCC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)N(c3ccc(Cl)cc3)C3CCCC3)[C@@]2(C)CCC1=O
InChIKey: HCXSUZWCTCKJCT-GIDNVIJNSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 509.13, ALogP 6.92, HBA 3, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): CN1C[C@@H](NC(=O)C(C)(C)C)CC2c3cccc4[nH]c(Cl)c(c34)C[C@H]21
InChIKey: QXOFQMUQMXGKGQ-VKCPWKDNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 359.9, ALogP 3.7, HBA 2, HBD 2, PSA 48.13, QED 0.82
Compound (SMILES): c1ccc(CN2CCC(CCN=c3cc4c(n[nH]3)-c3ccccc3C4)CC2)cc1
InChIKey: INIMHDIZIDCHML-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 384.53, ALogP 4.18, HBA 3, HBD 1, PSA 44.28, QED 0.56
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1C/C=C/c1cc(N)ccc1OC
InChIKey: KCAUYVZLUMQIBC-BUUKXYNASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.58, ALogP 4.74, HBA 6, HBD 2, PSA 89.39, QED 0.31
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)N(c1ccccc1)c1ccccc1
InChIKey: GPPPJPMGCWSQHB-GBKFHWDXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5-alpha reductase 2 isozyme.
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 468.64, ALogP 6.26, HBA 2, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CS)[C@H]2S1(=O)=O
InChIKey: MQNFPHMTROMTJB-JCGDXUMPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Beta-Lactamase inhibitory activity against represent active class C (P99) serine enzyme
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 279.34, ALogP -0.64, HBA 5, HBD 2, PSA 91.75, QED 0.52
Compound (SMILES): Cc1[nH]c2ccccc2c1CCC1CCNCC1
InChIKey: SWVNWPJFTQRUEU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of noradrenaline in rat brain hypothalamus
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 242.37, ALogP 3.41, HBA 1, HBD 2, PSA 27.82, QED 0.85
Compound (SMILES): COc1cc(OC)nc(CC(C(=O)O)C(C)(Oc2ccc(C(C)C)cc2)c2ccccc2)n1
InChIKey: PWSKRNZJMABAOX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor showed weak activity
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.54, ALogP 4.85, HBA 6, HBD 1, PSA 90.77, QED 0.47
Compound (SMILES): Oc1cccc(O)c1
InChIKey: GHMLBKRAJCXXBS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of peroxidase activity of COX1 in heep seminal vesicle by TMPD assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](S)[C@H]2S1(=O)=O
InChIKey: AFPLSUQTYBHSDG-RVJQKOHUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Beta-Lactamase inhibitory activity against represent active class C (P99) serine enzyme
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 265.31, ALogP -0.89, HBA 5, HBD 2, PSA 91.75, QED 0.47
Compound (SMILES): CC1(C)S[C@@H]2[C@@H](S)C(=O)N2[C@H]1C(=O)O
InChIKey: WOYLBXUCZPJYOV-RVJQKOHUSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 233.31, ALogP 0.43, HBA 4, HBD 2, PSA 57.61, QED 0.51
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1O
InChIKey: TYKDSBXNYFQMEU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity against human glucagon receptor was determined
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 373.51, ALogP 6.07, HBA 3, HBD 2, PSA 53.35, QED 0.55
Compound (SMILES): C#CCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: IORPOFJLSIHJOG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 218.22, ALogP -0.93, HBA 6, HBD 0, PSA 61.82, QED 0.58
Compound (SMILES): C=CCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: BTFHIKZOEZREBX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 220.23, ALogP -0.38, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): CC1(C)S[C@@H]2[C@H](S)C(=O)N2[C@H]1C(=O)O
InChIKey: WOYLBXUCZPJYOV-ALEPSDHESA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 233.31, ALogP 0.43, HBA 4, HBD 2, PSA 57.61, QED 0.51
Compound (SMILES): O=C(O)c1cccc(C(=O)O)n1
InChIKey: WJJMNDUMQPNECX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](CO)[C@H]2S1(=O)=O
InChIKey: ODGTYAIFNCCEHW-KZLJYQGOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against AmpC (class C) beta-lactamase
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 263.27, ALogP -1.58, HBA 5, HBD 2, PSA 111.98, QED 0.58
Compound (SMILES): CCCN1CC[C@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: DYVLYWKEJHHXOH-GXTWGEPZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki > 470 nM (pChEMBL 6.328000068664551)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CN1CCC(CCc2c[nH]c3ccccc23)CC1
InChIKey: AWLCIMZPQABRPU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of noradrenaline in rat brain hypothalamus
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.37, ALogP 3.44, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIKey: OCYJXSUPZMNXEN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 212.21, ALogP -0.05, HBA 5, HBD 3, PSA 109.62, QED 0.48
Compound (SMILES): C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
InChIKey: AXOIZCJOOAYSMI-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.4, ALogP 0.27, HBA 4, HBD 0, PSA 52.6, QED 0.45
Compound (SMILES): COc1ccc2[nH]cc(CC3CCNCC3)c2c1
InChIKey: URURNXZHHMVWSK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of noradrenaline in rat brain hypothalamus
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 244.34, ALogP 2.72, HBA 2, HBD 2, PSA 37.05, QED 0.87
Compound (SMILES): CC(=O)C1=CCCC2CCC1N2
InChIKey: SGNXVBOIDPPRJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity at rat brain Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 165.24, ALogP 1.42, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): Clc1ccc2[nH]cc(CCC3CCNCC3)c2c1
InChIKey: VBTGJRLNPIVUSE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of noradrenaline in rat brain hypothalamus
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 262.78, ALogP 3.75, HBA 1, HBD 2, PSA 27.82, QED 0.87
Compound (SMILES): Oc1cc2c(cc1O)[C@@H](c1ccccc1)CNCC2
InChIKey: JUDKOGFHZYMDMF-CQSZACIVSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Effective concentration required to stimulate Adenylate cyclase
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): CCCN1CC[C@H]2c3cccc(OC)c3CC[C@H]21
InChIKey: VUKJBNUKLLGULS-DZGCQCFKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]raclopride-labeled dopamine receptor D2 in rat striatum.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 245.37, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Brc1ccc2[nH]cc(CC3CCNCC3)c2c1
InChIKey: BYKSCLVBTLQLDK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of noradrenaline in rat brain hypothalamus
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 293.21, ALogP 3.47, HBA 1, HBD 2, PSA 27.82, QED 0.87
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CO
InChIKey: CRDAMVZIKSXKFV-YFVJMOTDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 222.37, ALogP 4.4, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): C=CC(C)(O)CC/C=C(\C)CCC=C(C)C
InChIKey: FQTLCLSUCSAZDY-SDNWHVSQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 222.37, ALogP 4.4, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): C=CCN1CC[C@H]2Cc3c(cccc3OC)C[C@H]21
InChIKey: ASEDQXVCNPLEIO-DZGCQCFKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCCCCCO
InChIKey: GLDOVTGHNKAZLK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.5, ALogP 6.24, HBA 1, HBD 1, PSA 20.23, QED 0.33
Compound (SMILES): CCCc1c(C(C)C)nc(C(C)C)c([C@@H](C)O)c1-c1ccc(F)cc1
InChIKey: XPINZAYSUKBJNK-OAHLLOKOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Tested for its ability to inhibit cAMP production in human glucagon receptor expressed CHO cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 343.49, ALogP 6.14, HBA 2, HBD 1, PSA 33.12, QED 0.68