lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(C(F)(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: PDTRHDDPHIKHKR-FSEITFBQSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Tyrosine phosphatase from Yersinia pestis expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 838.89, ALogP 4.5, HBA 9, HBD 6, PSA 240.52, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)COC(=O)N3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: WIUSLLLTFQPYHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]8-OH-DPAT
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 628.79, ALogP 6.03, HBA 7, HBD 0, PSA 65.56, QED 0.18
Compound (SMILES): CN1CCN(C2=Nc3cc(F)ccc3Nc3nn(Cc4ccccc4)cc32)CC1
InChIKey: QKQSKLHSYVEDTO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to dopamine receptor D2 from rat brain striatum
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 390.47, ALogP 3.45, HBA 6, HBD 1, PSA 48.69, QED 0.73
Compound (SMILES): CN1CCN(C2=Nc3cc(F)ccc3Nc3nn(C)c(-c4ccccc4)c32)CC1
InChIKey: WRBPSBMXXGKKNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to dopamine receptor D2 from rat brain striatum
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 390.47, ALogP 3.61, HBA 6, HBD 1, PSA 48.69, QED 0.69
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3nn(C)cc32)CC1
InChIKey: JRCCQSATNATUEI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.38, ALogP 1.8, HBA 6, HBD 1, PSA 48.69, QED 0.81
Compound (SMILES): c1ccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)cc1
InChIKey: WHLNITBMIBHDBW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [3H]NAMHA binding to rat brain membrane histamine H3-receptor
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 270.36, ALogP 3.13, HBA 3, HBD 2, PSA 57.36, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1O
InChIKey: WKEDVNSFRWHDNR-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 213.24, ALogP 2.64, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1CC1CCCC(C(=O)O)C1
InChIKey: XPAOVPXGNIQZDW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 496.95, ALogP 5.11, HBA 6, HBD 2, PSA 110.88, QED 0.47
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1CC1CCC(C(=O)O)CC1
InChIKey: KLDNHJQUALBTIW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 496.95, ALogP 5.11, HBA 6, HBD 2, PSA 110.88, QED 0.47
Compound (SMILES): Clc1ccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)cc1
InChIKey: ZCCFUMMRXFLACM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [3H]NAMHA binding to rat brain membrane histamine H3-receptor
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 304.81, ALogP 3.79, HBA 3, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccccc1-c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)NS(=O)(=O)c1cccs1
InChIKey: WANMPAQUWIFOAZ-BYGJEXMUSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity at human Prostanoid EP1 receptor.
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 557.1, ALogP 7.31, HBA 5, HBD 1, PSA 76.13, QED 0.21
Compound (SMILES): CCOP(=O)(O)CC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIKey: UGTJSBWGFKJUCR-YFQWSKTNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of cholecystokinin type B receptor by displacing [125I]-Bolton hunter CCK-8 radioligand in the mouse cerebral cortex
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 664.74, ALogP 5.22, HBA 6, HBD 5, PSA 158.85, QED 0.16
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCP(=O)(O)O)c1ccccc1
InChIKey: GFBTWANHBBFKAB-RYKRAMJASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of cholecystokinin type B receptor by displacing [125I]-Bolton hunter CCK-8 radioligand in the mouse cerebral cortex
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 650.71, ALogP 4.56, HBA 5, HBD 6, PSA 169.85, QED 0.16
Compound (SMILES): Cn1cc2c(n1)Nc1ccc(Cl)cc1N=C2N
InChIKey: XGECVIALSVGJCT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.69, ALogP 2.17, HBA 5, HBD 2, PSA 68.23, QED 0.75
Compound (SMILES): NCc1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIKey: RUXSHSGABXEOFK-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 451.59, ALogP 3.2, HBA 4, HBD 2, PSA 92.5, QED 0.58
Compound (SMILES): CCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(-c3nn[nH]n3)cnc3ccccc23)cc1
InChIKey: NAVHJQODVJWWPY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 474.57, ALogP 5.44, HBA 7, HBD 1, PSA 98.06, QED 0.34
Compound (SMILES): CN1CCN(C2=Nc3cccc(Cl)c3Nc3nn(C)cc32)CC1
InChIKey: KCRJVEPVZNGUGC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 330.82, ALogP 2.46, HBA 6, HBD 1, PSA 48.69, QED 0.81
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(C(C)(C)C)cc1)CC(=O)NO)C(C)(C)C
InChIKey: DUJYANRTHPGKCR-DYESRHJHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 463.62, ALogP 3.32, HBA 5, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): Nc1nc(NCC(c2ccccc2)c2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QFNGBWQFRSJJRO-PSBUXNCMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 14791 nM (pChEMBL 4.829999923706055)
Descriptors: MW 462.51, ALogP 1.26, HBA 10, HBD 5, PSA 151.57, QED 0.27
Compound (SMILES): CCCCCCCCCCn1cc2c(n1)Nc1ccc(Cl)cc1N=C2N1CCN(C)CC1
InChIKey: TZKQJTIXILVLND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 457.07, ALogP 6.06, HBA 6, HBD 1, PSA 48.69, QED 0.47
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: UUCLSDHQYDLBNN-NHCUHLMSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 307.44, ALogP 3.39, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCN2C(=O)OCc3cc(CCCCN4CCOCC4)ccc32)CC1
InChIKey: JDZYVIOTRKFEGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]8-OH-DPAT
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 523.65, ALogP 4.53, HBA 6, HBD 0, PSA 62.32, QED 0.34
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cccs2)cc1
InChIKey: ONISZXSDXWTXDP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 640.71, ALogP 6.29, HBA 8, HBD 1, PSA 103.06, QED 0.19
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)sc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: QBKUPBPJZQRXGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]8-OH-DPAT
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 630.83, ALogP 5.95, HBA 8, HBD 0, PSA 58.02, QED 0.14
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)sc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: COOVPPBNHHFYDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]8-OH-DPAT
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 602.78, ALogP 5.17, HBA 8, HBD 0, PSA 58.02, QED 0.23
Compound (SMILES): C[C@H](CS)C(=O)N1CCCC[C@H]1C(=O)O
InChIKey: FFNRAOIWXHDKFF-SFYZADRCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 231.32, ALogP 1.02, HBA 3, HBD 2, PSA 57.61, QED 0.71
Compound (SMILES): CCCN1c2ccccc2C(=O)N(CC(=O)O)c2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc21
InChIKey: BOLITTSKJVCYEH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity against ET A receptor
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 482.54, ALogP 4.94, HBA 4, HBD 3, PSA 105.74, QED 0.35
Compound (SMILES): O=C(O)COC1CCCCC1Cn1nc(-c2ccccc2)c(Cc2cc3c(cc2Cl)OCO3)c1C(=O)O
InChIKey: HDYKWOBJYYWUAM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 526.97, ALogP 4.88, HBA 7, HBD 2, PSA 120.11, QED 0.4
Compound (SMILES): CCCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(N)nc3ccccc23)cc1
InChIKey: PZVBQYULRFJDGY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 479.58, ALogP 5.93, HBA 6, HBD 2, PSA 106.92, QED 0.3
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccccc2CCC(=O)NS(=O)(=O)c2cccs2)c1
InChIKey: GSBVMQHIHUNHCO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity at human Prostanoid EP1 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 449.58, ALogP 3.26, HBA 6, HBD 1, PSA 97.38, QED 0.6
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1CC1OCCO1
InChIKey: HOOPNCCFKSIVCO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 442.86, ALogP 3.59, HBA 7, HBD 1, PSA 92.04, QED 0.62
Compound (SMILES): O=C(CCc1ccccc1-c1cccc(CSCCc2ccccc2)c1)NS(=O)(=O)c1cccs1
InChIKey: WRTHARKMYHJTNQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity at human Prostanoid EP1 receptor.
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 521.73, ALogP 6.33, HBA 5, HBD 1, PSA 63.24, QED 0.23
Compound (SMILES): O=C(CCc1ccccc1-c1ccccc1CSCCc1ccccc1)NS(=O)(=O)c1cccs1
InChIKey: XNLHIHZVDIHXJA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity at human Prostanoid EP1 receptor.
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 521.73, ALogP 6.33, HBA 5, HBD 1, PSA 63.24, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC(=O)NCC(=O)NCCCCCCOP(=O)(O)Oc1ccccc1Cl.CCN(CC)CC
InChIKey: WUJFPISTJYLWCX-VRJWYGQHSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 922.42, ALogP 6.35, HBA 9, HBD 8, PSA 242.07, QED 0.03
Compound (SMILES): CCN(CC)CC.N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC(=O)NCC(=O)NCCCCCCOP(=O)(O)Oc1ccccc1Cl
InChIKey: PVPOSUGQHVQKPC-XYLISLPCSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 822.3, ALogP 4.79, HBA 8, HBD 8, PSA 229.76, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl.CCN(CC)CC
InChIKey: OVDFWHHAHLPTKG-OFUZFLEOSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 864.42, ALogP 9.68, HBA 7, HBD 6, PSA 183.87, QED 0.03
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCSc1nc[nH]n1)c1ccccc1
InChIKey: PAUCOIKBUOXHQU-IELGQLOGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of cholecystokinin type B receptor by displacing [125I]-Bolton hunter CCK-8 radioligand in the mouse cerebral cortex
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 669.85, ALogP 5.29, HBA 7, HBD 5, PSA 153.89, QED 0.12
Compound (SMILES): CCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)cnc3ccccc23)cc1
InChIKey: MJMZEZRBYBJKQY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.54, ALogP 5.96, HBA 5, HBD 1, PSA 80.9, QED 0.35
Compound (SMILES): Cc1c2c(nn1C)C(N1CCN(C)CC1)=Nc1cc(F)ccc1N2
InChIKey: ZVOOGDDDAQCDTD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.4, ALogP 2.25, HBA 6, HBD 1, PSA 48.69, QED 0.81
Compound (SMILES): O=C(O)c1cc(Cn2nc(-c3ccccc3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)on1
InChIKey: YDNHNVJASVGWCS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 481.85, ALogP 3.96, HBA 8, HBD 2, PSA 136.91, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Br)cn1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ccc(Br)cn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: QMNGJVDHBPPPHI-VNXDFUDDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 904.66, ALogP 7.89, HBA 7, HBD 4, PSA 147.99, QED 0.1
Compound (SMILES): O=C(Nc1ncc(Cl)cc1Cl)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ncc(Cl)cc4Cl)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: IQDCZKUNYMTBBJ-WESAGZJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.245 nM (pChEMBL 9.609999656677246)
Descriptors: MW 884.65, ALogP 8.98, HBA 7, HBD 4, PSA 147.99, QED 0.1
Compound (SMILES): CCN(CC)CC.O=C(CCCc1c[nH]c2ccccc12)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl
InChIKey: PGPCDGDAFXDWOL-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 577.1, ALogP 8.36, HBA 4, HBD 3, PSA 100.65, QED 0.09
Compound (SMILES): CCN(CC)CC.Cc1cn(CCCn2cc(CC(=O)NCCOCCOCCOCCOP(=O)(O)Oc3ccccc3Cl)c3ccccc32)c2ccccc12
InChIKey: GDHICCRXJDRSIQ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 712.18, ALogP 6.55, HBA 9, HBD 2, PSA 122.41, QED 0.06
Compound (SMILES): CCN(CC)CC.Cc1cn(CCCn2cc(CC(=O)NCCCCCCOP(=O)(O)Oc3ccccc3Cl)c3ccccc32)c2ccccc12
InChIKey: SYGHYVMDJNZLBF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 636.13, ALogP 8.06, HBA 6, HBD 2, PSA 94.72, QED 0.08
Compound (SMILES): O=C(O)[C@@H]1CCCCN1C(=O)CCS
InChIKey: MUEOAIYGGDKMSP-ZETCQYMHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 217.29, ALogP 0.77, HBA 3, HBD 2, PSA 57.61, QED 0.69
Compound (SMILES): CCCCc1nc(CCCC)n(Cc2ccc(-c3ncccc3-c3nn[nH]n3)cc2)n1
InChIKey: QYQVBGMNMWFTBA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 416.53, ALogP 4.25, HBA 7, HBD 1, PSA 98.06, QED 0.41
Compound (SMILES): CCCN1c2ccccc2C(=O)N(CC(=O)O)c2cc(NC(=O)c3c[nH]c4ccccc34)ccc21
InChIKey: YASYIXCWWXAKAQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity against ET A receptor
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 468.51, ALogP 5.01, HBA 4, HBD 3, PSA 105.74, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: LPBSXLOIMPVMCG-DTXPUJKBSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Tyrosine phosphatase from Yersinia pestis expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 746.77, ALogP 2.66, HBA 9, HBD 7, PSA 260.75, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: FXZUSKXTTFAWJL-FSEITFBQSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Tyrosine phosphatase from Yersinia pestis expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 836.9, ALogP 4.08, HBA 10, HBD 6, PSA 249.75, QED 0.05
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCc1nnn[nH]1)c1ccccc1
InChIKey: YJQINHPCTZLUMY-NJHUKAMJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of cholecystokinin type B receptor by displacing [125I]-Bolton hunter CCK-8 radioligand in the mouse cerebral cortex
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 638.77, ALogP 4.14, HBA 7, HBD 5, PSA 166.78, QED 0.16
Compound (SMILES): O=C(CCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1
InChIKey: PAEDJFLSWUTAFB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity at human Prostanoid EP1 receptor.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 521.73, ALogP 6.33, HBA 5, HBD 1, PSA 63.24, QED 0.23
Compound (SMILES): COc1ccc2cc(CCC(C)=O)ccc2c1
InChIKey: BLXXJMDCKKHMKV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: DRUGMATRIX: CYP450, 1A2 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 228.29, ALogP 3.37, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): CCCCOc1ccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)cc1
InChIKey: QAQCBZAJKFGONS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [3H]NAMHA binding to rat brain membrane histamine H3-receptor
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 342.47, ALogP 4.31, HBA 4, HBD 2, PSA 66.59, QED 0.45
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1Cc1ccc(Cl)c(Cl)c1
InChIKey: XQWAYNIFJGEXDK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 515.78, ALogP 6.58, HBA 5, HBD 1, PSA 73.58, QED 0.31
Compound (SMILES): Cc1nn(C)c2c1Nc1ccc(F)cc1N=C2N1CCN(C)CC1
InChIKey: JTRJPPCZYWBOLW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.4, ALogP 2.25, HBA 6, HBD 1, PSA 48.69, QED 0.81
Compound (SMILES): CC(C)n1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(C)CC1
InChIKey: OUUAJIUTRKTKJF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 342.42, ALogP 2.99, HBA 6, HBD 1, PSA 48.69, QED 0.87
Compound (SMILES): CN1CCN(C2=Nc3c(Cl)cccc3Nc3nn(C)cc32)CC1
InChIKey: YWNBIWYKHZHOMI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 330.82, ALogP 2.46, HBA 6, HBD 1, PSA 48.69, QED 0.81
Compound (SMILES): CCOC(=O)N1CCN(C2=Nc3cc(F)ccc3Nc3nn(C)cc32)CC1
InChIKey: GBRDDIIRPZYCJH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.4, ALogP 2.47, HBA 7, HBD 1, PSA 74.99, QED 0.83
Compound (SMILES): Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(CCO)CC1
InChIKey: ALLHAQPRFMVUDM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 344.39, ALogP 1.3, HBA 7, HBD 2, PSA 68.92, QED 0.86
Compound (SMILES): CCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nnn[nH]3)nc2)n1
InChIKey: YONOBYIBNBCDSJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to angiotensin AT1 receptor
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 416.53, ALogP 4.25, HBA 7, HBD 1, PSA 98.06, QED 0.41
Compound (SMILES): CCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cn2)n1
InChIKey: XPRWTMFBVBRNJE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 416.53, ALogP 4.25, HBA 7, HBD 1, PSA 98.06, QED 0.41
Compound (SMILES): CN1CCN(C2=Nc3cc(F)c(F)cc3Nc3nn(C)cc32)CC1
InChIKey: ALXJJOOZCXXJCK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to dopamine receptor D2 from rat brain striatum
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 332.36, ALogP 2.08, HBA 6, HBD 1, PSA 48.69, QED 0.8
Compound (SMILES): CCC1(c2cccc(O)c2)CCCCN(C)C1
InChIKey: JLICHNCFTLFZJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 233.35, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1
InChIKey: ODDAGPPBKZRYEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to dopamine receptor D2 from rat brain striatum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.37, ALogP 1.95, HBA 6, HBD 1, PSA 68.51, QED 0.59
Compound (SMILES): CN(C)c1ccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)cc1
InChIKey: YEEZLZOURLSYOB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [3H]NAMHA binding to rat brain membrane histamine H3-receptor
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 313.43, ALogP 3.2, HBA 4, HBD 2, PSA 60.6, QED 0.69
Compound (SMILES): CCC(CC)Cn1nc(-c2ccccc2)c(Cc2cc3c(cc2Cl)OCO3)c1C(=O)O
InChIKey: CHPWBJRNTBIYBY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 440.93, ALogP 5.66, HBA 5, HBD 1, PSA 73.58, QED 0.49
Compound (SMILES): OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
InChIKey: WYDUSKDSKCASEF-UHFFFAOYSA-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 = 7529 nM (pChEMBL 5.119999885559082)
Descriptors: MW 287.45, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(C)CC1
InChIKey: JLYHIQOGBOUJJO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to dopamine receptor D2 from rat brain striatum
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 328.4, ALogP 2.42, HBA 6, HBD 1, PSA 48.69, QED 0.87
Compound (SMILES): Oc1c(I)cc(I)c2cccnc12
InChIKey: UXZFQZANDVDGMM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.95, ALogP 3.15, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl.CCN(CC)CC
InChIKey: IWFPYIFSXCXCOH-ZHARXUKSSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 825.38, ALogP 9.2, HBA 7, HBD 5, PSA 168.08, QED 0.03
Compound (SMILES): O=C(O)[C@@H]1CCCN1S(=O)(=O)CCS
InChIKey: KMYLXOYLBONOKQ-LURJTMIESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 239.32, ALogP -0.2, HBA 4, HBD 2, PSA 74.68, QED 0.67
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
InChIKey: XZMDRIWIUCSMJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against the recombinant HIV-1 protease
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 565.62, ALogP 4.19, HBA 5, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccco2)nn1CC1CCCCC1
InChIKey: OMXHADIVPJZRGD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 442.9, ALogP 5.39, HBA 6, HBD 1, PSA 86.72, QED 0.55
Compound (SMILES): Nc1nc(NCCCc2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KNGDTUPYRQLCDN-PZGKNFOESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 400.44, ALogP 0.06, HBA 10, HBD 5, PSA 151.57, QED 0.35
Compound (SMILES): O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC2(C=Cc3ccccc32)CC1
InChIKey: ZGXOBWFJJNNSCM-DNQXCXABSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: In vitro binding affinity to vesamicol receptor using [3H]vesamicol.
Measurement: Ki = 0.264 nM (pChEMBL 9.579999923706055)
Descriptors: MW 500.42, ALogP 4.29, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): O[C@@H]1CCN(Cc2ccccc2I)C[C@H]1N1CCC2(C=Cc3ccccc32)CC1
InChIKey: ABKRNZRWTZVQGQ-DNQXCXABSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: In vitro binding affinity to vesamicol receptor using [3H]vesamicol.
Measurement: Ki = 0.798 nM (pChEMBL 9.100000381469727)
Descriptors: MW 500.42, ALogP 4.29, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): O[C@@H]1CCN(Cc2ccc(I)cc2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: YMWBVQMSDARHQG-DHIUTWEWSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: In vitro binding affinity to vesamicol receptor using [3H]vesamicol.
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 476.4, ALogP 4.11, HBA 3, HBD 1, PSA 26.71, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
InChIKey: BJOKIOHBLROPGB-JQOLTRQRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity was assessed using competitive binding assay labeled with [3H]DPDPE (6.3 nM) for Opioid receptor delta 1
Measurement: Ki = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 720.83, ALogP -2.11, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cnc3ccccc23)cc1
InChIKey: YKTIZKJPEDDNSJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 634.72, ALogP 6.29, HBA 9, HBD 1, PSA 149.98, QED 0.14
Compound (SMILES): C=CCNc1ccc(/C=N/N=C(/N)S)nc1
InChIKey: NZQVQMFRRFARHU-VGOFMYFVSA-N
Target: Ribonucleoside-diphosphate reductase subunit M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31350
Assay: Inhibitory activity against CDP reductase.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 235.32, ALogP 1.26, HBA 4, HBD 3, PSA 75.66, QED 0.24
Compound (SMILES): CCNc1ccc(/C=N/N=C(/N)S)nc1
InChIKey: GHKFDDBQHHULJR-AWNIVKPZSA-N
Target: Ribonucleoside-diphosphate reductase subunit M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31350
Assay: Inhibitory activity against CDP reductase.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 223.31, ALogP 1.09, HBA 4, HBD 3, PSA 75.66, QED 0.31
Compound (SMILES): CCCc1ccc(OCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C)cc1
InChIKey: BOCBQLXXKQDYBE-WIYYLYMNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 449.59, ALogP 2.98, HBA 5, HBD 4, PSA 116.76, QED 0.21
Compound (SMILES): O=[N+]([O-])c1cccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)c1
InChIKey: NSOGSICTJNUTKJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [3H]NAMHA binding to rat brain membrane histamine H3-receptor
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 315.36, ALogP 3.04, HBA 5, HBD 2, PSA 100.5, QED 0.41
Compound (SMILES): Brc1cccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)c1
InChIKey: GNCYNJXLFBHPFT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [3H]NAMHA binding to rat brain membrane histamine H3-receptor
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 349.26, ALogP 3.9, HBA 3, HBD 2, PSA 57.36, QED 0.69
Compound (SMILES): CN1CCN(C2=Nc3cc(F)ccc3Nc3nn(C)cc32)CC1
InChIKey: MYODITQJTYGHII-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to dopamine receptor D2 from rat brain striatum
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 314.37, ALogP 1.94, HBA 6, HBD 1, PSA 48.69, QED 0.81
Compound (SMILES): O=S(=O)(Oc1ccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)cc1)c1ccccc1
InChIKey: CMUOXPNQSSULRS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [3H]NAMHA binding to rat brain membrane histamine H3-receptor
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 426.52, ALogP 3.9, HBA 6, HBD 2, PSA 100.73, QED 0.33
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1
InChIKey: LCZZWLIDINBPRC-FQEVSTJZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 364.36, ALogP 1.79, HBA 7, HBD 2, PSA 101.65, QED 0.5
Compound (SMILES): O=C(O)[C@@H]1CCN1C(=O)CCS
InChIKey: BGJCTWARHPGXDJ-YFKPBYRVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 189.24, ALogP -0.01, HBA 3, HBD 2, PSA 57.61, QED 0.61
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1CC1CCCCC1
InChIKey: KMCWZYIQXAUVMW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 452.94, ALogP 5.8, HBA 5, HBD 1, PSA 73.58, QED 0.51
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1C1CCCCC1
InChIKey: VFMCTLQDGZVOMT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 438.91, ALogP 5.73, HBA 5, HBD 1, PSA 73.58, QED 0.55
Compound (SMILES): CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: MAEIEVLCKWDQJH-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 364.42, ALogP 3.04, HBA 5, HBD 3, PSA 118.72, QED 0.62
Compound (SMILES): O=C(O)CN1C(=O)c2ccccc2Nc2ccc(OCc3ccccc3)cc21
InChIKey: YTAKRFVKWAPNOF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Affinity against ET B receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 374.4, ALogP 4.05, HBA 4, HBD 2, PSA 78.87, QED 0.7
Compound (SMILES): CCCCc1nc(CCCC)n(Cc2ccc(-c3ccncc3-c3nn[nH]n3)cc2)n1
InChIKey: WYLPQXJUVNJGAJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 416.53, ALogP 4.25, HBA 7, HBD 1, PSA 98.06, QED 0.41
Compound (SMILES): Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
InChIKey: ZJJXGWJIGJFDTL-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 445.55, ALogP 2.08, HBA 6, HBD 3, PSA 130.15, QED 0.6
Compound (SMILES): Nc1nc(NCc2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LKRNKHYOTDIJLI-AARXTDBFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 10471 nM (pChEMBL 4.980000019073486)
Descriptors: MW 372.39, ALogP -0.37, HBA 10, HBD 5, PSA 151.57, QED 0.4
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CCc3ccccc32)C1O.O=C(O)C(F)(F)F
InChIKey: GXAPLVSEUWKRRY-QTINZFDFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human enzyme Coagulation factor X
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 528.64, ALogP 0.25, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): COc1ccc2c(c1)CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N2CC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: QRQVFZNLSJYBMO-JKWHCSCVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human enzyme Coagulation factor X
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 558.66, ALogP 0.26, HBA 7, HBD 5, PSA 178.15, QED 0.23
Compound (SMILES): CCCN(CCC)c1nc2ccccc2c(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)c1C(=O)O
InChIKey: UHLUJKTZAHNPOH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 535.69, ALogP 7.2, HBA 6, HBD 1, PSA 84.14, QED 0.2
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(C)cc1)CC(=O)NO)C(C)(C)C
InChIKey: HXFIFSALSXGAFS-VQIMIIECSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.54, ALogP 2.33, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO)C(C)(C)C
InChIKey: AKPXMDCVGKJBIP-CRAIPNDOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 407.51, ALogP 2.02, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): C[C@@H](CS)C(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChIKey: WLQOEPGGWNHJGZ-DJLDLDEBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 230.33, ALogP 2.01, HBA 3, HBD 2, PSA 54.37, QED 0.73
Compound (SMILES): O=C(CCS)[C@H]1CC[C@H]1C(=O)O
InChIKey: RQQKHZYZISXLAD-NTSWFWBYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 188.25, ALogP 0.99, HBA 3, HBD 2, PSA 54.37, QED 0.65
Compound (SMILES): C[C@H](CCCC(C)(C)O)C1CCC2/C(=C\C=C3/C[C@@H](O)C[C@H](O)C3=O)CCC[C@@]21C
InChIKey: PJIZNSSQDUHDKW-PVZSWLTMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Gallus gallus
UniProt: O42392
Assay: In vitro relative binding affinity for chick intestinal vitamin D3 receptor compared to [3H]1
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 418.62, ALogP 4.72, HBA 4, HBD 3, PSA 77.76, QED 0.55
Compound (SMILES): CCCn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(C)CC1
InChIKey: RQHXFSWHDAJVFR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 342.42, ALogP 2.81, HBA 6, HBD 1, PSA 48.69, QED 0.91
Compound (SMILES): CCCCc1nc(CCCC)n(Cc2ccc(-c3cnccc3-c3nn[nH]n3)cc2)n1
InChIKey: XTRCXHPTYDLVKH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 416.53, ALogP 4.25, HBA 7, HBD 1, PSA 98.06, QED 0.41
Compound (SMILES): CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1
InChIKey: SAPNXPWPAUFAJU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.97, ALogP 5.78, HBA 3, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): CN1CCN(C2=Nc3cc(C(F)(F)F)ccc3Nc3nn(C)cc32)CC1
InChIKey: MJDDCQXVUIFPIZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 364.38, ALogP 2.82, HBA 6, HBD 1, PSA 48.69, QED 0.78
Compound (SMILES): Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCOCC1
InChIKey: CLBYMEHHRUIOGC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.33, ALogP 2.03, HBA 6, HBD 1, PSA 54.68, QED 0.81
Compound (SMILES): Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCCCC1
InChIKey: NMNHCPZKHZJVQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.35, ALogP 3.18, HBA 5, HBD 1, PSA 45.45, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ccc(Cl)cn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: WCWRSOYUXMDNSR-VNXDFUDDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 815.76, ALogP 7.67, HBA 7, HBD 4, PSA 147.99, QED 0.1
Compound (SMILES): CCCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)cnc3ccccc23)cc1
InChIKey: YTTIXITYBOTKQS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 464.57, ALogP 6.35, HBA 5, HBD 1, PSA 80.9, QED 0.3
Compound (SMILES): CCN(CC)CC.Cc1cn(CCCn2cc(CC(=O)NCCCC(=O)N3CCCC3C(=O)NCCCCCCOP(=O)(O)Oc3ccccc3Cl)c3ccccc32)c2ccccc12
InChIKey: JCIOFYIGXLTWEE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 46900 nM (pChEMBL 4.329999923706055)
Descriptors: MW 818.35, ALogP 7.95, HBA 8, HBD 3, PSA 144.13, QED 0.05
Compound (SMILES): CCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(N)nc3ccccc23)cc1
InChIKey: NDCNSIFWUFOHQO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 465.56, ALogP 5.54, HBA 6, HBD 2, PSA 106.92, QED 0.34
Compound (SMILES): CSc1cccc(-c2ccccc2CCC(=O)NS(=O)(=O)c2cccs2)c1
InChIKey: SEFQFOATCPAKJW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity at human Prostanoid EP1 receptor.
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 417.58, ALogP 4.57, HBA 5, HBD 1, PSA 63.24, QED 0.57
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(CC(=O)O)cnc3ccccc23)cc1
InChIKey: SVKRPTWETITCKK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 450.54, ALogP 5.5, HBA 5, HBD 1, PSA 80.9, QED 0.37
Compound (SMILES): CC1=CC(=O)N(Nc2ncc(C(=O)c3ccccc3)c(C(F)(F)F)n2)C1=O
InChIKey: GEVKCFZCFWBZDR-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 376.29, ALogP 2.37, HBA 6, HBD 1, PSA 92.26, QED 0.65