lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: SJOKZBTYGQAZNH-KAYWLYCHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity towards Tachykinin receptor 1 in rat cerebral cortex membranes was determined by using 125 [I]-BHSP as radioligand
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 450.55, ALogP 6.09, HBA 2, HBD 1, PSA 15.27, QED 0.49
Compound (SMILES): COc1ccccc1CO[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: QXSIOQKZUFLLLE-VSGBNLITSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity towards Tachykinin receptor 1 in rat cerebral cortex membranes was determined by using 125 [I]-BHSP as radioligand
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 413.56, ALogP 5.51, HBA 3, HBD 0, PSA 21.7, QED 0.51
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)C(=O)NCCc1ccccc1
InChIKey: QANHFWCJJLKZFE-AXYKIZNWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 499.66, ALogP 5.52, HBA 3, HBD 3, PSA 83.22, QED 0.38
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC12C[C@@H]3C[C@@H](C[C@@H](C3)C1Cl)C2)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: DBWPNUKBARPCAA-PXOJHVCZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 564.13, ALogP 5.1, HBA 4, HBD 4, PSA 103.45, QED 0.27
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1CCCCC1Cl)C(=O)NCCc1ccccc1
InChIKey: STDXKINLJZQPOB-AAMMUFPOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 482.02, ALogP 5.1, HBA 3, HBD 3, PSA 83.22, QED 0.39
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3ccc(-c4cccc(C(=N)N)c4)cc3)S(C)(=O)=O)cc2)CC1
InChIKey: OUOZXPKTQRWQGD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.67, ALogP 4.44, HBA 5, HBD 3, PSA 123.57, QED 0.3
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cc4cc(C(=N)N)ccc4n3C)S(C)(=O)=O)cc2)CC1
InChIKey: RQEZYIHQUAMUGI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.64, ALogP 3.27, HBA 6, HBD 3, PSA 128.5, QED 0.34
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1CCCCC1Cl)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: KXSOQMHDLFEJHM-MQOBTFNZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 6.95 nM (pChEMBL 8.15999984741211)
Descriptors: MW 512.05, ALogP 4.47, HBA 4, HBD 4, PSA 103.45, QED 0.32
Compound (SMILES): O=C1NCCN1c1ncc([N+](=O)[O-])s1
InChIKey: RDXLYGJSWZYTFJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 214.21, ALogP 0.58, HBA 5, HBD 1, PSA 88.37, QED 0.58
Compound (SMILES): COc1ccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)C(Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: ULUAWDFRCBTMBH-NTUHNPAUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to bind with Endothelin B receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.5, ALogP 3.87, HBA 6, HBD 2, PSA 105.53, QED 0.45
Compound (SMILES): COc1ccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)C(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: NEOHGZSHDFLGNS-UKTHLTGXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to bind with Endothelin B receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 498.54, ALogP 4.64, HBA 5, HBD 2, PSA 101.09, QED 0.33
Compound (SMILES): COc1ccc(C(=O)N(Cc2cc3c(cc2Cl)OCO3)C(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: OEPOIANEIRCJRW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to bind with Endothelin B receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 506.94, ALogP 4.9, HBA 5, HBD 2, PSA 101.09, QED 0.35
Compound (SMILES): CCCCCCCC(=O)NCCc1ccc(O)cc1
InChIKey: HEHKXKVQGJXAFE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant TRPV1 (unknown origin) expressed in HEK293 cells assessed as induction of calcium flux administered for 1 min followed by compound washout via perfusion for 1 min by FURA-2AM-dye based fluorescence assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 263.38, ALogP 3.41, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): Fc1ccc(C(Oc2cccc3ccccc23)C2CCCNC2)cc1
InChIKey: IPDCCVKJMHCEER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.42, ALogP 5.1, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): Fc1ccc(C(Oc2ccc3c(c2)OCO3)C2CCCNC2)cc1
InChIKey: SLRMTXCNWZOPSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 329.37, ALogP 3.67, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): CCCCCCNCC(=O)C(F)(F)F
InChIKey: VLSZWXFKEIUTAT-UHFFFAOYSA-N
Target: Acylcarnitine hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WG0
Assay: Inhibition of carboxylesterase in murine liver microsomes.
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 211.23, ALogP 2.29, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): COc1ccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)C(Cc2ccccc2)C(=O)O)cc1
InChIKey: RQIBDYSPEFKZCQ-GXDHUFHOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to bind with Endothelin B receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 459.5, ALogP 4.16, HBA 5, HBD 1, PSA 85.3, QED 0.48
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N(Cc1cc2c(cc1Cl)OCO2)Cc1cc2c(cc1Cl)OCO2
InChIKey: NERFPSPHIWEUJG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to bind with Endothelin B receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 541.39, ALogP 5.63, HBA 6, HBD 2, PSA 93.25, QED 0.3
Compound (SMILES): COc1ccc(CN(Cc2cc(OC)c(OC)c(OC)c2)C(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: LNOAJWXBYDIVDO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to bind with Endothelin B receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 504.58, ALogP 4.9, HBA 6, HBD 2, PSA 93.25, QED 0.28
Compound (SMILES): CCCCCC[S+]([O-])CC(=O)C(F)(F)F
InChIKey: LSJUTEXGKKBNFU-UHFFFAOYSA-N
Target: Acylcarnitine hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WG0
Assay: Inhibition of carboxylesterase in murine liver microsomes.
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 244.28, ALogP 2.45, HBA 2, HBD 0, PSA 40.13, QED 0.51
Compound (SMILES): CC1CCCCC1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: XFAWSTHURRVWFP-LXICJOLDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 491.63, ALogP 4.49, HBA 4, HBD 4, PSA 103.45, QED 0.35
Compound (SMILES): CCc1cccc(CC)c1N1C(=O)c2cccc(O)c2C1=O
InChIKey: VAFOPKPKVXACDA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 295.34, ALogP 3.32, HBA 3, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): COc1ccc(OC(CCN2CCN(c3nsc4ccccc34)CC2)c2ccccc2)cc1
InChIKey: YBIMOWBVWDOCHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 459.62, ALogP 5.64, HBA 6, HBD 0, PSA 37.83, QED 0.34
Compound (SMILES): O=C(O)C(Cc1ccc(O)cc1)N(Cc1ccccc1-c1ccccc1)C(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: LEQDZBZHKRGFDK-GHRIWEEISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to bind with Endothelin B receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 521.57, ALogP 5.53, HBA 5, HBD 2, PSA 96.3, QED 0.28
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N(Cc1cc2c(cc1Cl)OCO2)C(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: VUGYHBCNAYCAQG-SOFGYWHQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to bind with Endothelin B receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 546.96, ALogP 5.02, HBA 6, HBD 2, PSA 110.32, QED 0.3
Compound (SMILES): N#Cc1ccccc1OC(c1ccccc1)C1CCNCC1
InChIKey: YAKVBCWXSDUDMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.38, ALogP 3.68, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): c1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: KXEKNLMZGWBPMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 267.37, ALogP 3.81, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1ccc(CCNC(=O)/C=C/C(=O)O)cc1
InChIKey: ZTFHOBZHPKDEJI-VOTSOKGWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 10449 nM (pChEMBL 4.980000019073486)
Descriptors: MW 249.27, ALogP 0.99, HBA 3, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): CCCCCC[Se](=O)(=O)CC(C)=O
InChIKey: UMYOOWWZVVASQM-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: In vitro inhibition of porcine carboxylesterase.
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 253.2
Compound (SMILES): CC(C)C[C@]1(C)N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O
InChIKey: LBTHQRPRHJDQRG-AUCRLNOXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of Cholecystokinin type B receptor induced guinea pig gall bladder contractions when given intravenously
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.63, ALogP 3.53, HBA 7, HBD 3, PSA 116.56, QED 0.36
Compound (SMILES): FC(F)(F)c1ccccc1OC(c1ccccc1)C1CCNCC1
InChIKey: UAGNEWBWVBPDDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.37, ALogP 4.83, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CCCCCCCC(F)(F)C(=O)C(F)(F)F
InChIKey: QNQITXCXUKBZRB-UHFFFAOYSA-N
Target: Acylcarnitine hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WG0
Assay: Inhibition of carboxylesterase in murine liver microsomes.
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 246.22, ALogP 4.11, HBA 1, HBD 0, PSA 17.07, QED 0.49
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2o1
InChIKey: YUEWUJHHFXPSJH-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human Steroid 5-alpha-reductase type 2 in COS-1 cells was determined
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 505.57, ALogP 6.86, HBA 4, HBD 2, PSA 88.77, QED 0.2
Compound (SMILES): COc1ccc(CC(C(=O)O)N(Cc2ccc(OC)cc2)Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: LSMUPOVKKKWVFN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to bind with Endothelin B receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 495.57, ALogP 4.43, HBA 7, HBD 1, PSA 86.69, QED 0.37
Compound (SMILES): CCOC(=O)CN(Cc1cc2c(cc1Cl)OCO2)C(Cc1ccc(O)cc1)C(=O)O
InChIKey: YSQNFUZYFQIYNK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to bind with Endothelin B receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 435.86, ALogP 2.84, HBA 7, HBD 2, PSA 105.53, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCC3=O)n2C)CC1
InChIKey: ODMHGYCMTWTSGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by displacing [3H]WB-4101 from rat hippocampus
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 382.51, ALogP 2.48, HBA 5, HBD 0, PSA 40.95, QED 0.77
Compound (SMILES): CCCCCCOCC(=O)C(F)(F)F
InChIKey: LYFHIZKUSAXSSM-UHFFFAOYSA-N
Target: Acylcarnitine hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WG0
Assay: Inhibition of carboxylesterase in murine liver microsomes.
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 212.21, ALogP 2.71, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): O=C(O)C(Cc1ccc(O)cc1)N(Cc1cc2c(cc1Cl)OCO2)C(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: OZWVZJFALLZMEJ-XBXARRHUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to bind with Endothelin B receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 523.93, ALogP 4.24, HBA 7, HBD 2, PSA 114.76, QED 0.42
Compound (SMILES): O=C(O)c1ccccc1C(=O)NCCc1ccc(Cl)cc1
InChIKey: HFJCSZXFFXTZEW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.75, ALogP 3.01, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): CCCCCC[Se](=O)CC(C)=O
InChIKey: ATYSQAZWBVZWSB-UHFFFAOYSA-N
Target: Acylcarnitine hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WG0
Assay: Inhibition of carboxylesterase in murine liver microsomes.
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 237.2
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=S)OC
InChIKey: AYKYANCQUONAPE-OAQYLSRUSA-N
Target: Lysophosphatidic acid receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43657
Assay: Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 468.64, ALogP 6.03, HBA 5, HBD 2, PSA 85.22, QED 0.11
Compound (SMILES): N[C@H]1CC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1
InChIKey: CUROVAUDQZGVJM-UVGOGCJSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 686.85, ALogP -0.43, HBA 10, HBD 10, PSA 243.15, QED 0.1
Compound (SMILES): COc1ccc(CN(C(=O)c2ccc(OC)cc2)C(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: WVZXEAKGHGVIBQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to bind with Endothelin B receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.51, ALogP 4.52, HBA 4, HBD 2, PSA 91.86, QED 0.38
Compound (SMILES): C[C@H]1CCCCC1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: COPHJFYYOYQDKU-FXXLRVRCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 576.69, ALogP 4.61, HBA 5, HBD 5, PSA 149.62, QED 0.21
Compound (SMILES): C[C@H]1CCCCC1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)NC[C@H](NC(=O)/C=C/C(=O)O)c1ccccc1
InChIKey: DNLNHTHACYWSIA-PTJBKORSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 574.68, ALogP 4.39, HBA 5, HBD 5, PSA 149.62, QED 0.21
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc2o1
InChIKey: VTZAFBOWFLZDGB-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human Steroid 5-alpha-reductase type 2 in COS-1 cells was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.57, ALogP 6.86, HBA 4, HBD 2, PSA 88.77, QED 0.2
Compound (SMILES): CCCCCCS(=O)(=O)CC(=O)C(F)(F)F
InChIKey: MAGOHNFKWBKUKQ-UHFFFAOYSA-N
Target: Acylcarnitine hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WG0
Assay: Inhibition of carboxylesterase in murine liver microsomes.
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 260.28, ALogP 2.11, HBA 3, HBD 0, PSA 51.21, QED 0.66
Compound (SMILES): C[C@H]1CCCCC1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CNC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: GSYVDJLSYYQNDQ-KZNXXEMYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 590.72, ALogP 4.48, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)OCC(=O)N3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: YHLBLXQXZYNNKM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against factor IIa
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.56, ALogP 3.89, HBA 5, HBD 3, PSA 115.73, QED 0.39
Compound (SMILES): CCn1c(CN2C(=O)COc3cc(OC4CCN(C(C)=N)CC4)ccc32)cc2ccc(C(=N)N)cc21
InChIKey: YTHGWGKRZLUTAJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor II
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 488.59, ALogP 3.71, HBA 6, HBD 3, PSA 120.66, QED 0.36
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)OCC(=O)N3Cc2cc3ccc(C(=N)N)cc3n2C)CC1
InChIKey: DDWMFVRLSGMQCQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor II
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 474.57, ALogP 3.23, HBA 6, HBD 3, PSA 120.66, QED 0.39
Compound (SMILES): COc1ccc(C(NC(=O)c2ccc3cc(-c4ccccc4OCCCC(=O)O)oc3c2)c2ccc(OC)cc2)cc1
InChIKey: YWWSOZJTTVIDTJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human Steroid 5-alpha-reductase type 2 in COS-1 cells was determined
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 565.62, ALogP 6.88, HBA 6, HBD 2, PSA 107.23, QED 0.16
Compound (SMILES): C[C@H]1CCCCC1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CNC(=O)/C=C/C(=O)O)Cc1ccccc1
InChIKey: JYZAMOIPPVMSMJ-WSWYWFPUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 588.71, ALogP 4.26, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1)c1ccccc1Cl
InChIKey: YECFTEONBCBTGK-CLJLJLNGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity towards Tachykinin receptor 1 in rat cerebral cortex membranes was determined by using 125 [I]-BHSP as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.98, ALogP 5.36, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): N[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: MECDCHFRZHLREI-WOJBJXKFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity towards Tachykinin receptor 1 in rat cerebral cortex membranes was determined by using 125 [I]-BHSP as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.43, ALogP 3.24, HBA 2, HBD 1, PSA 29.26, QED 0.94
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(C)(=O)=O)cc2)CC1
InChIKey: STGHZZUKURHQKO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 493.63, ALogP 3.93, HBA 5, HBD 3, PSA 123.57, QED 0.34
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1CCCCC1F)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: WXSXDZAEOKNEAG-MQOBTFNZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 495.6, ALogP 4.2, HBA 4, HBD 4, PSA 103.45, QED 0.36
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CCC(CCc2ccc3c(n2)NCCC3)C1=O)c1cnc2ccccc2c1
InChIKey: LEEJTINVSSJMDG-WIIYFNMSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alphaIIb-beta3 in platelet aggregation assay
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 501.59, ALogP 3.1, HBA 6, HBD 3, PSA 124.52, QED 0.41
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cc4cc(C(=N)N)ccc4s3)S(C)(=O)=O)cc2)CC1
InChIKey: FKNVXAMPYUAYBK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.66, ALogP 3.99, HBA 6, HBD 3, PSA 123.57, QED 0.33
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cc4ccc(C(=N)N)cc4n3C)S(C)(=O)=O)cc2)CC1
InChIKey: UCJLZYHARBIVAX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.64, ALogP 3.27, HBA 6, HBD 3, PSA 128.5, QED 0.34
Compound (SMILES): CC(NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIKey: DJWZYQPRHLAHAP-VAVYLYDRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 543.71, ALogP 5.13, HBA 4, HBD 4, PSA 107.53, QED 0.19
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccc2)CC1
InChIKey: JEPPJTWOSHWDBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 449.62, ALogP 4.73, HBA 4, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIKey: CBPJQFCAFFNICX-LJQANCHMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.42, ALogP 4.02, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3ccccc3-c3cccc(C(=N)N)c3)S(C)(=O)=O)cc2)CC1
InChIKey: SAJZWUHSNFZVPD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.67, ALogP 4.44, HBA 5, HBD 3, PSA 123.57, QED 0.3
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1CCCCC1)C(=O)NCCc1ccccc1
InChIKey: PLQLDQSOTBCZMX-HHHXNRCGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 447.58, ALogP 4.89, HBA 3, HBD 3, PSA 83.22, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)cc1
InChIKey: QBCQPXMHHFJBQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 382.83, ALogP 1.41, HBA 4, HBD 3, PSA 126.56, QED 0.7
Compound (SMILES): Nc1nc(N)c(CCCN(C=O)c2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c(O)n1
InChIKey: KOOBXXUWGKUQCV-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition activity against Glycinamide ribonucleotide transformylase (GAR-TFase) against hog liver
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 460.45, ALogP -0.01, HBA 9, HBD 6, PSA 222.06, QED 0.23
Compound (SMILES): CO/N=C/C1=CCCN(C)C1
InChIKey: YMMXHEYLRHNXAB-RMKNXTFCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 154.21, ALogP 0.88, HBA 3, HBD 0, PSA 24.83, QED 0.44
Compound (SMILES): CC(C)(C)CC(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCCc1ccccc1)CC/N=C(S)/N=C1\C=CC(=C2c3ccc(O)cc3Oc3cc(O)ccc32)C(C(=O)O)=C1
InChIKey: LODCZOSZILCEID-QKBPYJOQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Concentration required to produce a half-maximal FP signal at against FK506 binding protein 12 at ligand concentration of 100 nM
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 819.98, ALogP 8.02, HBA 9, HBD 4, PSA 175.39, QED 0.04
Compound (SMILES): COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OCCCC/N=C(S)/N=C2\C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)cc(OC)c1OC
InChIKey: ITPXCSWNUVKWQN-ILECUTDGSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Concentration required to produce a half-maximal FP signal at against FK506 binding protein 12 at ligand concentration of 100 nM
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 811.87, ALogP 5.93, HBA 12, HBD 4, PSA 203.08, QED 0.03
Compound (SMILES): CC(C)(C)CC(=O)C(=O)N1CCCC[C@H]1C(=O)OCCC/N=C(S)/N=C1\C=CC(=C2c3ccc(O)cc3Oc3cc(O)ccc32)C(C(=O)O)=C1
InChIKey: OPKFEZVEEVXWRP-RFYLIDLWSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Concentration required to produce a half-maximal FP signal at against FK506 binding protein 12 at ligand concentration of 100 nM
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 701.8, ALogP 5.63, HBA 9, HBD 4, PSA 175.39, QED 0.06
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cc(C)n(-c4cccc(C(=N)N)c4)n3)S(C)(=O)=O)cc2)CC1
InChIKey: KMVBQTLUYWSPIQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.66, ALogP 3.27, HBA 7, HBD 3, PSA 141.39, QED 0.31
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIKey: LACRWWBFLYVSDD-SFMDGOMNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 541.69, ALogP 4.86, HBA 3, HBD 4, PSA 111.29, QED 0.29
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CNC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: VCASOFCWRBBFPL-JWZQQOIUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 612.77, ALogP 4.37, HBA 4, HBD 5, PSA 140.39, QED 0.2
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CNC(=O)/C=C/C(=O)O)Cc1ccccc1
InChIKey: ZNXFVKZELXQZCI-PKIUTDBJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 610.76, ALogP 4.14, HBA 4, HBD 5, PSA 140.39, QED 0.2
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1
InChIKey: KQXKVJAGOJTNJS-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 291.44, ALogP 3.47, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1ccccc1C(=O)c1ccc(Nc2ccccc2)cc1Cl
InChIKey: VPTQOJQQTLPBGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 321.81, ALogP 5.62, HBA 2, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): CN(CCCc1c(N)nc(N)nc1O)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: FSMSLEVHAQLDLW-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Mus musculus
UniProt: Q9CWJ9
Assay: Inhibition activity against AICAR formyltransferase from hog liver
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 446.46, ALogP 0.46, HBA 9, HBD 6, PSA 204.99, QED 0.28
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cccc(-c4cccc(C(=N)N)c4)c3)S(C)(=O)=O)cc2)CC1
InChIKey: NSNKLQDKIRIFBD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.67, ALogP 4.44, HBA 5, HBD 3, PSA 123.57, QED 0.3
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: RJUFHBSFLMKSJK-AUIJHKDYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 513.68, ALogP 4.38, HBA 3, HBD 4, PSA 94.22, QED 0.34
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: HDWOTMHKEURJPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 421.57, ALogP 3.95, HBA 4, HBD 0, PSA 43.86, QED 0.57
Compound (SMILES): O=C(O)Cn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: BCRLJJVCUZUELT-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 285.26, ALogP 1.36, HBA 7, HBD 3, PSA 113.16, QED 0.66
Compound (SMILES): COc1oc(=O)c2cc(N)ccc2c1Cl
InChIKey: AMDGKLWVCUXONP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 225.63, ALogP 2.04, HBA 4, HBD 1, PSA 65.46, QED 0.75
Compound (SMILES): C=C(c1c[nH]cn1)C1CCNCC1
InChIKey: SHLFGPWXEGNEBK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 177.25, ALogP 1.42, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): N#C[C@H](CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: MXYZRWQQCYFNLZ-VXKWHMMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 426.56, ALogP 3.01, HBA 4, HBD 2, PSA 94.46, QED 0.67
Compound (SMILES): [N-]=[N+]=Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1I
InChIKey: DGGQFCKCVDYJDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of [3H]5-HT (2 nM) binding to 5-HT1A receptor from bovine hippocampus
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 501.29, ALogP 5.62, HBA 3, HBD 0, PSA 55.24, QED 0.23
Compound (SMILES): C(=C1CCNCC1)c1c[nH]cn1
InChIKey: JMLMXWQMJKUERA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 163.22, ALogP 1.18, HBA 2, HBD 2, PSA 40.71, QED 0.65
Compound (SMILES): [N-]=[N+]=Nc1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: QBWDPICEHBTNKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of [3H]5-HT (2 nM) binding to 5-HT1A receptor from bovine hippocampus
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 375.4, ALogP 5.01, HBA 3, HBD 0, PSA 55.24, QED 0.42
Compound (SMILES): Cc1nc(CN2CCN(c3nc(NCCc4ccc(O)cc4)nc(N(C)CCCc4ccc(Cl)cc4)n3)CC2)cs1
InChIKey: PVIFHDOPIPOZGE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro inhibition of transcriptional activation induced by 1 nM 17-beta estradiol in T47D cells expressing estrogen receptor alpha
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 593.2, ALogP 5.04, HBA 10, HBD 2, PSA 93.54, QED 0.23
Compound (SMILES): c1ccc(-n2nnc3ccccc32)cc1
InChIKey: ZBJLUVHQIPUCPM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 195.22, ALogP 2.42, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): Fc1ccc(C(Oc2ccc(Cl)c(Cl)c2)C2CCCNC2)cc1
InChIKey: XWBPISXEMVNFRZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 354.25, ALogP 5.25, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): N#Cc1ccc(OC(c2ccc(F)cc2)C2CCCNC2)cc1
InChIKey: NAUGJIPCCWPJEN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 310.37, ALogP 3.82, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): c1nc(CC2CCCCN2)c[nH]1
InChIKey: DLZVJIHUEYGTJF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 165.24, ALogP 1.09, HBA 2, HBD 2, PSA 40.71, QED 0.69
Compound (SMILES): CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-MRXNPFEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Fc1ccc(OC(c2ccc(F)cc2)C2CCCNC2)cc1
InChIKey: CNLNLRSKSQWGOC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1I
InChIKey: SRQUFBCRUHYBHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of [3H]DPAT (1 nM) binding to 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.3, ALogP 4.26, HBA 3, HBD 1, PSA 32.5, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(OC(CCN2CCN(c3noc4ccccc34)CC2)c2ccccc2)cc1
InChIKey: CAEVTCNGVAGFQK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.52, ALogP 5.07, HBA 7, HBD 0, PSA 84.88, QED 0.27
Compound (SMILES): COc1ccc(OC(c2ccc(F)cc2)C2CCCNC2)cc1
InChIKey: GHRXOERWFGLWFW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 315.39, ALogP 3.95, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COS(N)(=O)=O
InChIKey: FIYXUOWXHWJDAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 111.12, ALogP -1.16, HBA 3, HBD 1, PSA 69.39, QED 0.46
Compound (SMILES): c1nc(CCC2CCCNC2)c[nH]1
InChIKey: ARRCCCIOHBCTKB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 179.27, ALogP 1.34, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): CCCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1.O=C(O)C(=O)O
InChIKey: XLCUWKLXDCMFII-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vitro radioligand binding assay, for inhibition of [3H]U-69593 binding to Opioid receptor kappa 1, in guinea pig brain membranes, at highest concentration of 7000 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 393.58, ALogP 4.29, HBA 3, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): Cc1ccc(OC(c2ccc(F)cc2)C2CCCNC2)cc1
InChIKey: APDAFEORIXULGY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 299.39, ALogP 4.25, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CN3CCN(C[C@@H](O)COc4ccc5sc(C)nc5c4)CC3)ccc21
InChIKey: WYMUHCAWPDYRJQ-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4 of isolated guinea pig heart
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 557.72, ALogP 4.73, HBA 8, HBD 2, PSA 82.86, QED 0.27
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(NCCN(C)C)c2cccc(OC)c2)cc1
InChIKey: UWWHXJUMGYMUHH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vitro radioligand binding assay, for inhibition of [3H]U-69593 binding to Opioid receptor kappa 1, in guinea pig brain membranes, at highest concentration of 8000 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 383.54, ALogP 3.42, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CCCCOS(N)(=O)=O
InChIKey: BZTLBVUBTRSJCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 153.2, ALogP 0.01, HBA 3, HBD 1, PSA 69.39, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(OCCN(C)C)c2cccc(OC)c2)cc1.O=C(O)C(=O)O
InChIKey: MEFOOHOCBPLWES-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vitro radioligand binding assay, for inhibition of [3H]U-69593 binding to Opioid receptor kappa 1, in guinea pig brain membranes, at highest concentration of 8000 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 3.84, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): c1nc(C[C@H]2CCNC2)c[nH]1
InChIKey: YGGBVTGACIFVRB-SSDOTTSWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 151.21, ALogP 0.56, HBA 2, HBD 2, PSA 40.71, QED 0.65
Compound (SMILES): c1nc(C[C@@H]2CCNC2)c[nH]1
InChIKey: YGGBVTGACIFVRB-ZETCQYMHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 151.21, ALogP 0.56, HBA 2, HBD 2, PSA 40.71, QED 0.65
Compound (SMILES): c1nc(CCCC2CCCNC2)c[nH]1
InChIKey: LMPVKITTWDPCLI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 193.29, ALogP 1.73, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: DWYHDSLIWMUSOO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): C1=C(c2c[nH]cn2)CCNC1
InChIKey: NYMBHXQAMFVNIG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 149.2, ALogP 0.79, HBA 2, HBD 2, PSA 40.71, QED 0.62