lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C2Oc3cc(-c4oc5cc(O)c(CC=C(C)C)c(O)c5c(=O)c4O)ccc3OC2CO)ccc1O
InChIKey: ABFAWGKLNUGEDB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Compound was tested for the binding affinity towards recombinant NBD2 C-terminal cytotoxic nucleotide-binding domain of mouse P-Glycoprotein
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 548.54, ALogP 4.67, HBA 10, HBD 5, PSA 159.05, QED 0.21
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2N1C(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O
InChIKey: PQHJVKODBVAYMS-AEFFLSMTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.44, ALogP 1.59, HBA 5, HBD 3, PSA 139.03, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCC(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: LPQCXGFQNAHQFU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 435.65, ALogP 7.38, HBA 4, HBD 1, PSA 56.79, QED 0.24
Compound (SMILES): CC(C)c1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: OAUHUDOIVTUQCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.36, ALogP 4.82, HBA 2, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB([C@H](CCCN=C(N)N)NC(=O)c3cccc(-c4cccc(NS(C)(=O)=O)c4)c3)O[C@@H]1C2
InChIKey: KIOBRCOIPVZTCH-RAWSOWQXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 581.55
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=N\Cc1cccnc1)c1ccccc1CO2
InChIKey: BHBZPHQXNIVUSA-ATJXCDBQSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against TXA2 synthase in bovine platelet microsome
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 344.37, ALogP 3.71, HBA 4, HBD 1, PSA 71.78, QED 0.79
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: WABKFWFSIUGIOD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 387.65, ALogP 8.43, HBA 1, HBD 1, PSA 29.1, QED 0.34
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCC4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: FCIILWHQWNLPJU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 515.44, ALogP 6.28, HBA 7, HBD 1, PSA 79.64, QED 0.38
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc(C(N)=O)cc54)c3=O)C[C@@H]21
InChIKey: PASJPUZERLARRR-HNAYVOBHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 490.59, ALogP 2.67, HBA 7, HBD 2, PSA 110.42, QED 0.45
Compound (SMILES): Cc1cc(-c2ccccc2)ccc1C(=O)N[C@@H](CCCCN)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: ZKYMRBXSSAZLLC-WZNGLVLTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 474.45
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB([C@H](CCCN=C(N)N)NC(=O)c3ccc(-c4ccncc4)cc3)O[C@@H]1C2
InChIKey: MRJCLQRKDWVVQR-OGVSVRJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 489.43
Compound (SMILES): COC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CCCN=C(N)N)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)c(C)c1
InChIKey: VOIBTJMVYPMEOK-ZEBDJCKOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 639.58
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H]1CCc2ccccc21
InChIKey: SEFXLRXUTBGZIN-SKCDSABHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 483.62, ALogP 3.37, HBA 3, HBD 5, PSA 120.1, QED 0.17
Compound (SMILES): C[C@@H](NC(=O)C(CCCN=C(N)N)NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: JWTLMJAUZBYAPO-CGHJUBPDSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.61, ALogP 3.23, HBA 3, HBD 4, PSA 122.6, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: DYAPAEMUJZESHG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 421.62, ALogP 7.13, HBA 4, HBD 1, PSA 56.79, QED 0.26
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCN)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
InChIKey: LUFPGGGCYURSDX-ACRUOGEOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Compound tested in vitro for inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 523.72, ALogP 2.5, HBA 8, HBD 3, PSA 121.96, QED 0.26
Compound (SMILES): CC(C)Sc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: VWAXJMNDWQKWCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.42, ALogP 5.2, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): Cc1ccccc1NCC(O)CON=C(C1CC1)C1CC1
InChIKey: AZJJSKOUHVSHNT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 2.96, HBA 4, HBD 2, PSA 53.85, QED 0.57
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCc1cccnc1)c1ccccc1CO2
InChIKey: QPSJAHYNYKZLMW-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against TXA2 synthase in bovine platelet microsome
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 363.44, ALogP 4.7, HBA 4, HBD 1, PSA 59.42, QED 0.73
Compound (SMILES): COc1c(F)cc2nc(O)c(O)nc2c1[N+](=O)[O-]
InChIKey: RYDYATPRWQTACP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 255.16, ALogP 1.1, HBA 7, HBD 2, PSA 118.61, QED 0.61
Compound (SMILES): Nc1c(F)cc2nc(O)c(O)nc2c1[N+](=O)[O-]
InChIKey: HCXIIWQSJZCJNC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 240.15, ALogP 0.67, HBA 7, HBD 3, PSA 135.4, QED 0.38
Compound (SMILES): Cc1c(Cl)cc2nc(O)c(O)nc2c1N
InChIKey: XSEGJKWECYWILP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 225.63, ALogP 1.59, HBA 5, HBD 3, PSA 92.26, QED 0.59
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: HEABXBKCOZEPLO-ZRTHHSRSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]mazindol binding to dopamine transporter (DAT) in rat synaptosomes
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 615.69, ALogP 6.34, HBA 4, HBD 2, PSA 64.68, QED 0.26
Compound (SMILES): O=C(O)c1ccc(C(Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: JAPXAZLOWZNVRV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 5.62, HBA 2, HBD 2, PSA 66.4, QED 0.38
Compound (SMILES): O=C(O)c1ccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: BKEFCGHGDTYZRU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 5.62, HBA 2, HBD 2, PSA 66.4, QED 0.38
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccccc1O
InChIKey: NCGDIICSZWHCQX-UHFFFAOYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: The inhibitory activity (Ki) of the protonated compound was measured against scytalone dehydratase at pH 7.0
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 255.32, ALogP 2.75, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): c1ccc(CCCNc2ccnc3ccccc23)cc1
InChIKey: GVBBPBHXCFPAPH-UHFFFAOYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: The inhibitory activity (Ki) of the protonated compound was measured against scytalone dehydratase at pH 7.0
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 262.36, ALogP 4.28, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): O=S(=O)(Nc1c(O)nc2ccc(C(F)(F)F)cc2c1Cc1cc(Cl)ccc1O)C(F)(F)F
InChIKey: IGFJTSGNIPPHTD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z351
Assay: Increased outward current at -40 mV mediated by mouse KCNQ2 channel expressed in Xenopus laevis oocytes
Measurement: EC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 500.8, ALogP 5.17, HBA 5, HBD 3, PSA 99.52, QED 0.43
Compound (SMILES): NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
InChIKey: LKMZEKCFMCCVLU-FHWLQOOXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Compound tested in vitro for inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 495.67, ALogP 2.02, HBA 7, HBD 4, PSA 132.96, QED 0.32
Compound (SMILES): CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@](C)(O)C(=O)O)C(C)C
InChIKey: BSLJWMWJGPZFGR-GOLJPMETSA-N
Target: Serine/threonine-protein phosphatase 2A activator (SINGLE PROTEIN), Homo sapiens
UniProt: Q15257
Assay: Inhibition of protein phosphatase 2A (PP2A) was determined by standard phosphorylase a inhibition assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 714.93, ALogP 4.86, HBA 11, HBD 4, PSA 186.12, QED 0.13
Compound (SMILES): CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)/C=C(\C)C(=O)O)C(C)C
InChIKey: GWMVRWABGZUAHZ-YSOIJUGWSA-N
Target: Serine/threonine-protein phosphatase 2A activator (SINGLE PROTEIN), Homo sapiens
UniProt: Q15257
Assay: Inhibition of protein phosphatase 2A (PP2A) was determined by standard phosphorylase a inhibition assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 740.97, ALogP 5.42, HBA 11, HBD 4, PSA 186.12, QED 0.09
Compound (SMILES): OC(CNc1ccccc1I)CON=C(C1CC1)C1CC1
InChIKey: BTHPOKAPWFMVTO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.26, ALogP 3.26, HBA 4, HBD 2, PSA 53.85, QED 0.4
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC1CCc2cc(O)ccc21
InChIKey: RBPMEBGHTHSYIG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 499.62, ALogP 3.08, HBA 4, HBD 6, PSA 140.33, QED 0.14
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H]1CCc2ccccc21
InChIKey: SEFXLRXUTBGZIN-IKOFQBKESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 483.62, ALogP 3.37, HBA 3, HBD 5, PSA 120.1, QED 0.17
Compound (SMILES): CCCC[C@H](N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O
InChIKey: OJBUNWORDYSDBG-KBPBESRZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.4, ALogP 1.65, HBA 4, HBD 3, PSA 106.94, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: AOOJWKDKXYWMGH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 449.68, ALogP 7.91, HBA 4, HBD 1, PSA 56.79, QED 0.21
Compound (SMILES): Cc1cc(OCCCCN=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: PVSDNGWLTSTWIU-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for inhibition of Serine protease chymotrypsin
Measurement: Ki > 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 411.91, ALogP 2.85, HBA 5, HBD 2, PSA 117, QED 0.28
Compound (SMILES): C/C(=C\C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCCCF)c2o1
InChIKey: SPSOFQGNXAPYIS-LDADJPATSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha by [3H]9-cis-RA displacement.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 438.54, ALogP 7.57, HBA 3, HBD 1, PSA 59.67, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)CC(O)(CO)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: ARDCKWVEEJWENX-ZJULIBPYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for inhibitory activity against HIV-1 Protease
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 716.97, ALogP 4.48, HBA 7, HBD 6, PSA 159.68, QED 0.14
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(C)(C)SC)C(N)=O
InChIKey: KTQLHGMKWNACND-LLTFUCSQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1345.71
Compound (SMILES): c1ccc(CCCNc2nccc3ccccc23)cc1
InChIKey: ZRAIUMVYTFUMKD-UHFFFAOYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: The inhibitory activity (Ki) of the protonated compound was measured against scytalone dehydratase at pH 7.0
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 262.36, ALogP 4.28, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): Cc1nc(-c2ccccc2)ncc1C(=O)N[C@@H](CCCCN)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: FYGIOTHHUVQGFO-IBLNAOGQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 476.43
Compound (SMILES): Cc1nc(-c2ccccc2)ccc1C(=O)N[C@@H](CCCCN)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: NNKIHDSNMAXVOY-VXSXBXDSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 475.44
Compound (SMILES): NCCCC[C@H](N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O
InChIKey: AXTCRUUITQKBAV-KBPBESRZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.41, ALogP 0.59, HBA 5, HBD 4, PSA 132.96, QED 0.47
Compound (SMILES): COC(=O)[C@H](CC(C)C)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: DIAKVMVEHAUODE-GJZGRUSLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.43, ALogP 1.6, HBA 5, HBD 2, PSA 95.94, QED 0.72
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: LQGUBLBATBMXHT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.24, ALogP 2.18, HBA 4, HBD 2, PSA 74.6, QED 0.64
Compound (SMILES): COC(=O)c1ccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C)cc1
InChIKey: CEEASCNCHQSPKF-AEFFLSMTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 435.52, ALogP 2.5, HBA 6, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): COc1ccc2[nH]c([C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C)nc2c1
InChIKey: HOGIHVAAHRAULF-KDOFPFPSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.51, ALogP 3.33, HBA 5, HBD 4, PSA 116.34, QED 0.36
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: WSJWUIDLGZAXID-HOCLYGCPSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Tested for inhibitory activity against porcine erythrocyte Mu-calpain
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 372.46, ALogP 1.86, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NC/C=N/N1CCOCC1
InChIKey: YRMAUEZXQRVADO-MTRWVZMLSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Tested for inhibitory activity against porcine erythrocyte Mu-calpain
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 400.48, ALogP 0.56, HBA 6, HBD 2, PSA 100.1, QED 0.62
Compound (SMILES): C/C(=C\C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)(F)F)c2o1
InChIKey: ONPFJJWQNMOTPL-CXUHLZMHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha by [3H]9-cis-RA displacement.
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.49, ALogP 7.78, HBA 3, HBD 1, PSA 59.67, QED 0.37
Compound (SMILES): Fc1cccc(Cl)c1CSc1ccccc1C1=NCCCN1
InChIKey: LTKNAMJHFJKCLP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonistic activity against mice melanocortin 4 receptor using [125I][NDP]-R-MSH as radioligand in a membrane filtration assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 334.85, ALogP 4.51, HBA 3, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C1=NCCN1
InChIKey: WCPPZGPJRHLSKP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.26, ALogP 3.73, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIKey: OGURMTXRUQGVMS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase.
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 254.24, ALogP 2.18, HBA 4, HBD 2, PSA 74.6, QED 0.64
Compound (SMILES): CCCCOC(=O)Oc1cccc2c1C(=O)c1c(OC(=O)OCCCC)cccc1C2=O
InChIKey: LCYZGVSSIPHCHX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: HLE-inhibitor (Human Leukocyte Elastase) dissociation constant determined by using Dixon Plot
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 440.45, ALogP 5.09, HBA 8, HBD 0, PSA 105.2, QED 0.27
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccn1
InChIKey: GDXHFJFHAWNAEW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 458.57, ALogP 2.28, HBA 4, HBD 5, PSA 132.99, QED 0.17
Compound (SMILES): CC(C)C[C@H](N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O
InChIKey: XXQDAAMXJXLXDD-KBPBESRZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 348.4, ALogP 1.51, HBA 4, HBD 3, PSA 106.94, QED 0.69
Compound (SMILES): CCCC[C@H](N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)OCC
InChIKey: CLYQVSLBVFEZBT-HOTGVXAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 376.45, ALogP 2.13, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): COc1ccccc1C(Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: FPYRIFNCEWMAJB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 421.54, ALogP 5.93, HBA 2, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): O=C(NC(Cc1ccccc1)c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
InChIKey: CYLSAWUUFJEGFC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.51, ALogP 5.62, HBA 2, HBD 2, PSA 49.33, QED 0.42
Compound (SMILES): O=C(NC(Cc1ccc(O)cc1)c1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: IODVRLYNAUHWGQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.51, ALogP 5.62, HBA 2, HBD 2, PSA 49.33, QED 0.42
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5nc(-c6ccccc6)cnc54)c3=O)C[C@@H]21
InChIKey: SOGCXTGAWYRHQU-GHTZIAJQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 525.63, ALogP 4.03, HBA 8, HBD 1, PSA 93.11, QED 0.37
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)C[C@@H]21
InChIKey: QQGYNGUUZMLKBV-GHTZIAJQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 525.63, ALogP 4.03, HBA 8, HBD 1, PSA 93.11, QED 0.37
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5nc(C)c(C)nc54)c3=O)C[C@@H]21
InChIKey: ZPVVIULVBCTDCI-MAUKXSAKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 477.59, ALogP 2.98, HBA 8, HBD 1, PSA 93.11, QED 0.49
Compound (SMILES): CC(C)C[C@@H](/C=N/NCCO)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: HQYBSLFIIBZDPT-HKFXUJQTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Tested for inhibitory activity against porcine erythrocyte Mu-calpain
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 430.55, ALogP 1.23, HBA 6, HBD 4, PSA 119.89, QED 0.23
Compound (SMILES): CCCOc1c(-c2cccc3cc(/C(C)=C/C(=O)O)oc23)cc(C(C)C)cc1C(C)C
InChIKey: DPZKZYSYZRNUER-LDADJPATSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity against Retinoic acid receptor RXR-alpha by [3H]9-cis-RA displacement.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 420.55, ALogP 7.62, HBA 3, HBD 1, PSA 59.67, QED 0.38
Compound (SMILES): CCCCNc1nc(SCC)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: RIIKNMAPWOLEED-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.96, ALogP 5.13, HBA 6, HBD 1, PSA 55.63, QED 0.24
Compound (SMILES): CCSc1nc(N2CCCCC2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: HFYFQAZHUVETMA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 401.97, ALogP 4.91, HBA 6, HBD 0, PSA 46.84, QED 0.33
Compound (SMILES): CSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: VRYGLOHNGHJHFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 409.95, ALogP 5.14, HBA 6, HBD 1, PSA 55.63, QED 0.26
Compound (SMILES): CCCCCc1ccc2c(c1O)C(=O)c1c(OC)cccc1C2=O
InChIKey: PYGRQUCSIPOBFI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase.
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 324.38, ALogP 3.91, HBA 4, HBD 1, PSA 63.6, QED 0.72
Compound (SMILES): CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: NRBULABTUTWKCG-SFTDATJTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 449.51, ALogP 2.66, HBA 5, HBD 3, PSA 111.73, QED 0.46
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCc2ccccc21
InChIKey: ZXIPIFAKGUQPGC-OALUTQOASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.45, ALogP 2.19, HBA 4, HBD 4, PSA 122.73, QED 0.46
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: TXAYKQMEBQBGLR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.41, ALogP 5.89, HBA 7, HBD 1, PSA 79.64, QED 0.43
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCCc2ccccc2C1
InChIKey: XARICALEJWBUDM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 497.64, ALogP 3.54, HBA 3, HBD 4, PSA 111.31, QED 0.21
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCCc2cc(O)ccc2C1
InChIKey: APXQNCYYJXLPGT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 513.64, ALogP 3.25, HBA 4, HBD 5, PSA 131.54, QED 0.17
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: CKLGDGIPAWRWBO-QUFQHBKWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1423.75
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(C)(C)S(C)(=O)=O)C(N)=O
InChIKey: KLJJOCMENGMKPJ-LLTFUCSQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 7.84 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1377.7
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1
InChIKey: UVBJVUYVRZYYHC-ZHRRBRCNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 447.54, ALogP 4, HBA 4, HBD 5, PSA 122.9, QED 0.2
Compound (SMILES): CC(C)C[C@@H](/C=N/NC(=O)CN(C)C)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: WUINYGBPWKNVAB-SHRSOGDZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Tested for inhibitory activity against porcine erythrocyte Mu-calpain
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 471.6, ALogP 1.32, HBA 6, HBD 3, PSA 119.97, QED 0.31
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: MJKZEZXKTGTYGI-WKFRAXOPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 965.66, ALogP 7.12, HBA 14, HBD 2, PSA 171.99, QED 0.2
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: YGKMYYFJXJYWAH-OJXVMNKKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 951.64, ALogP 6.58, HBA 14, HBD 2, PSA 171.99, QED 0.2
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OC4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: SRTONYAWGLMSSN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human Src kinase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 487.39, ALogP 5.65, HBA 7, HBD 1, PSA 79.64, QED 0.48
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3ccsc3CN[C@H]1CC2
InChIKey: UUGICWXWTLQAGO-NHYWBVRUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 273.36, ALogP 2.71, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: SEYLHWRHNHTFGI-IRTDLJHBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 911.57, ALogP 5.8, HBA 14, HBD 2, PSA 171.99, QED 0.26
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](NC)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: SFEZEWDFTZQVRO-XPFRZMGDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 897.54, ALogP 5.46, HBA 14, HBD 3, PSA 180.78, QED 0.24
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(CC3CC3)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(F)c(Cl)c3)C(=O)O[C@]12C
InChIKey: MHGFAAZXCSMVBD-BGDSLNCBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells
Measurement: Ki = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 1009.69
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(CC3CC3)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C
InChIKey: UQOZGHIVBUARBG-FEYWCLOZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells
Measurement: Ki = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 995.05, ALogP 8.08, HBA 14, HBD 1, PSA 179.91, QED 0.15
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C
InChIKey: WDYWBILMWVFRQX-KWEZEEBHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 983.04, ALogP 8.22, HBA 14, HBD 1, PSA 179.91, QED 0.18
Compound (SMILES): NS(=O)(=O)c1cc(N2CCN(CC(O)COc3cccc4ccccc34)CC2)ccc1Cl
InChIKey: PBRPCPBSGPKTME-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of [3H]dihydroalprenolol binding to beta 1 adrenoceptor from turkey erythrocyte membranes.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 476, ALogP 2.7, HBA 6, HBD 2, PSA 96.1, QED 0.55
Compound (SMILES): COC(=O)c1ccc2sc3c(=O)n(CCN4C[C@@H]5CCc6c(OC)cccc6[C@@H]5C4)c(=O)[nH]c3c2c1
InChIKey: IUVZIQRYAOYUSW-OXJNMPFZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 505.6, ALogP 3.36, HBA 8, HBD 1, PSA 93.63, QED 0.42
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](N[C@@H](Cc2ccccc2)C(=O)O)CCc2ccccc21
InChIKey: VUCYCNRONPBINV-IRXDYDNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 382.42, ALogP 1.7, HBA 4, HBD 3, PSA 106.94, QED 0.67
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc(C#N)cc54)c3=O)C[C@@H]21
InChIKey: QVUBNAGFZOXDDD-OXJNMPFZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 472.57, ALogP 3.45, HBA 7, HBD 1, PSA 91.12, QED 0.49
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cc(C(F)(F)F)ccc54)c3=O)C[C@@H]21
InChIKey: HNZVUWXVRHTZSM-IFXJQAMLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 9.27 nM (pChEMBL 8.029999732971191)
Descriptors: MW 515.56, ALogP 4.59, HBA 6, HBD 1, PSA 67.33, QED 0.43
Compound (SMILES): O=C(NC(Cc1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: BLWRBCFZVMINRN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 391.51, ALogP 5.92, HBA 1, HBD 1, PSA 29.1, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CC(=O)NO)C1CCCCC1)c1nc(-c2ccccc2)c[nH]1
InChIKey: FVGUURIXHJHLQF-PMACEKPBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 426.56, ALogP 4.37, HBA 4, HBD 4, PSA 107.11, QED 0.35
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)c1nc(-c2ccccc2)c[nH]1
InChIKey: YIJAXOAFVMWOOR-MSOLQXFVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 400.52, ALogP 3.84, HBA 4, HBD 4, PSA 107.11, QED 0.36
Compound (SMILES): COC(=O)c1ccc2[nH]c([C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C)nc2c1
InChIKey: JCVSSJUXUIJGBT-QAPCUYQASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.52, ALogP 3.11, HBA 6, HBD 4, PSA 133.41, QED 0.26
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NC(Cc1ccccc1)c1ccccc1
InChIKey: AQUWRIVALYMUHD-KTKRTIGZSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity was evaluated in rat liver microsomes using Acyl coenzyme A:cholesterol acyltransferase microsomal assay.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 461.73, ALogP 9.12, HBA 1, HBD 1, PSA 29.1, QED 0.16
Compound (SMILES): CN(Cc1ccc2nc(CO)nc(O)c2c1)c1cnc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1
InChIKey: MVUPNKXGFGBNER-CYBMUJFWSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 475.48, ALogP 0.97, HBA 10, HBD 5, PSA 186.07, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(C)(C)C)C(N)=O
InChIKey: UTPJLSSEWJDNMU-LLTFUCSQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1313.64
Compound (SMILES): CSCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: KILCFUOZURTGJR-HMRYRWBASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1345.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)CC(O)CN1CCCCC1C(=O)NC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: VIXULTRKHNJGCZ-PQXFRLIOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for inhibitory activity against HIV-1 Protease
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 593.81, ALogP 3.61, HBA 6, HBD 4, PSA 123.66, QED 0.27
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB([C@H](CCCN=C(N)N)NC(=O)c3ccc(-c4ccccc4)cc3)O[C@@H]1C2
InChIKey: AEAKGPDMUCEEJW-JZQATKQDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 488.44
Compound (SMILES): NS(=O)(=O)c1cc(N2CCN(CC(O)COc3cccc4c3SCC(=O)N4)CC2)ccc1Cl
InChIKey: YTRQWNFEEGGMTQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of [3H]dihydroalprenolol binding to beta 1 adrenoceptor from turkey erythrocyte membranes.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 513.04, ALogP 1.59, HBA 8, HBD 3, PSA 125.2, QED 0.51
Compound (SMILES): COc1ccc(N(CC(=O)O)C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)O)cc1OC
InChIKey: SABVUJZFHKMAHM-QGZVFWFLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 474.47, ALogP 2.28, HBA 7, HBD 3, PSA 151.7, QED 0.42
Compound (SMILES): O=C(N[C@H](CCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O)OCc1ccccc1
InChIKey: IVXOVTQLQGFEFD-MHORFTMASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 432.47, ALogP 2.39, HBA 5, HBD 3, PSA 133.24, QED 0.57
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1C1CC=CCC1
InChIKey: DAOYFWLHAONEET-DTQAZKPQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.37, ALogP 3.3, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)CC(O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: XSSRRJFIYUJCHQ-QVBUFPIVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for inhibitory activity against HIV-1 Protease
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 652.93, ALogP 4.92, HBA 6, HBD 5, PSA 139.45, QED 0.2
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NC(Cc1ccc(N)cc1)c1ccccc1
InChIKey: JRXQHMQBOUSAOG-KTKRTIGZSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 476.75, ALogP 8.71, HBA 2, HBD 2, PSA 55.12, QED 0.12
Compound (SMILES): CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(c1ccccc1)c1ccccc1)c1ccc(O)cc1
InChIKey: AOUQZUZEYSDMEZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 487.6, ALogP 2.94, HBA 4, HBD 5, PSA 142.83, QED 0.16
Compound (SMILES): CCN(Cc1ccc2nc(CO)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1
InChIKey: WYHZLPKNEFOFDC-OAHLLOKOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 488.52, ALogP 1.96, HBA 9, HBD 5, PSA 173.18, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)CC(O)CN1CCCCC1C(=O)NC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: TZZRRBGCPAKVFR-BEMMSGBLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for inhibitory activity against HIV-1 Protease
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 632.85, ALogP 4.09, HBA 6, HBD 5, PSA 139.45, QED 0.18