lovingscience/chembl-v37-raw-activities huggingface dataset:
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)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: SVHAWTJECMLZDA-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 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 836.9, ALogP 4.32, HBA 10, HBD 6, PSA 249.75, QED 0.06
Compound (SMILES): Nc1nc(NCCC2=CCCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SLUGAKUMOFIJEH-IKYDMHQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: In vitro prolonging of the stimulus-QRS interval in guinea pig heart.
Measurement: EC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 390.44, ALogP 0.32, HBA 10, HBD 5, PSA 151.57, QED 0.44
Compound (SMILES): Nc1nc(NCCC2CCCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KVFIFVMFYLZJBZ-IKYDMHQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radioligand
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 392.46, ALogP 0.4, HBA 10, HBD 5, PSA 151.57, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCP(=O)(O)O
InChIKey: OVTCWQXXBZNCBG-IUCAKERBSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Compound was tested for linear non-competitive inhibitory activity against glutathionylspermidine synthetase.
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 353.31, ALogP -1.04, HBA 5, HBD 6, PSA 179.05, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)oc(=O)n3CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1
InChIKey: IVSRQATZVDQHTP-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 692.85, ALogP 7.62, HBA 7, HBD 0, PSA 54.09, QED 0.13
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(OC)cc1)CC(=O)NO)C(C)(C)C
InChIKey: UDRLJELCMCGPPH-DNVCBOLYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 437.54, ALogP 2.03, HBA 6, HBD 4, PSA 125.99, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC(=O)O)c(OCC(=O)O)c1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: MAPBVJIJEUUVAM-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 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 866.92, ALogP 4.09, HBA 11, HBD 6, PSA 258.98, QED 0.06
Compound (SMILES): Cc1ncsc1CCCl
InChIKey: PCLITLDOTJTVDJ-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 161.66, ALogP 2.23, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): O=C1N(Cc2ccccn2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccn1
InChIKey: LEQMLOFBCWZPIR-XAZDILKDSA-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 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 508.62, ALogP 3.86, HBA 5, HBD 2, PSA 89.79, QED 0.38
Compound (SMILES): CN(C)CCc1c[nH]c(-c2cccc(C(F)(F)F)c2)n1
InChIKey: GOHPIKDATUAMSC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Contractile effects antagonized by mepyramine (0.3-100 nM) against Histamine H1 receptor in guinea pig ileum
Measurement: Kd = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 283.3, ALogP 3.2, HBA 2, HBD 1, PSA 31.92, QED 0.93
Compound (SMILES): CCC1COCCN1N1C(=O)N(N2CCOCC2CC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: ZRAFSXGKKWLNKT-TXAUPYHESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 552.72, ALogP 2.72, HBA 7, HBD 2, PSA 88.95, QED 0.52
Compound (SMILES): N#CCNC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NCC#N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: MXFDAKCCGMVOPP-NWJWHWDBSA-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 = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 670.77, ALogP 3.58, HBA 7, HBD 4, PSA 169.79, QED 0.17
Compound (SMILES): O=C(NCC(F)(F)F)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NCC(F)(F)F)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: UVWWXOZKXJOILJ-WZJLIZBTSA-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 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 756.74, ALogP 5.65, HBA 5, HBD 4, PSA 122.21, QED 0.14
Compound (SMILES): O=C(NCC1CC1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NCC4CC4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: VJCBVESGQNUVSA-WESAGZJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.741 nM (pChEMBL 9.130000114440918)
Descriptors: MW 700.88, ALogP 5.35, HBA 5, HBD 4, PSA 122.21, QED 0.14
Compound (SMILES): CC(C)NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NC(C)C)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: YYTCBCZEWNZXGE-RNATXAOGSA-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 = 0.579 nM (pChEMBL 9.239999771118164)
Descriptors: MW 676.86, ALogP 5.35, HBA 5, HBD 4, PSA 122.21, QED 0.16
Compound (SMILES): CC(C)CCCC(C)CCCC(C)CCCC1=CCC2C(=O)OC(=O)C2C1
InChIKey: UJZSKNNWYHCFEO-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of geranylgeranyl-protein transferase type-I
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 376.58, ALogP 6.46, HBA 3, HBD 0, PSA 43.37, QED 0.22
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(Cl)c(Cl)c1)CC(=O)NO)C(C)(C)C
InChIKey: JTNPIFRUAXRHGD-FZKQIMNGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 476.4, ALogP 3.33, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ALLCKKBLFVTNDT-CUUBPCRASA-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 706.8, ALogP -2.5, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1cccc(OC)c1)CC(=O)NO)C(C)(C)C
InChIKey: UIQVQDGRTFCYRY-DNVCBOLYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 437.54, ALogP 2.03, HBA 6, HBD 4, PSA 125.99, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1cccc(Cl)c1)CC(=O)NO)C(C)(C)C
InChIKey: KVGBDBGJVRTGTB-RDTXWAMCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 441.96, ALogP 2.68, HBA 5, HBD 4, PSA 116.76, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(F)cc1)CC(=O)NO)C(C)(C)C
InChIKey: LNSULHYVZXTWFG-RDTXWAMCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.5, ALogP 2.16, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(C)(C)C
InChIKey: DZZFIOQATPLRLB-RDTXWAMCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 441.96, ALogP 2.68, HBA 5, HBD 4, PSA 116.76, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(CC(=O)O)c(C(=O)O)c1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: ISRHXFVIKQUPNF-QXUSSCGESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 820.9, ALogP 4.49, HBA 9, HBD 6, PSA 240.52, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(C(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: AFQCZXZREQOGFC-DTXPUJKBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 730.77, ALogP 2.76, HBA 8, HBD 7, PSA 251.52, QED 0.09
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCC2(CCCc3ccccc32)CC1
InChIKey: FAZLJWDRYXXPKQ-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 = 18.36 nM (pChEMBL 7.739999771118164)
Descriptors: MW 347.5, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CO)C(C)C)C(C)C)C(=O)O
InChIKey: XSTRKZMDUHFCKT-LFPOIMSVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesylation of v-Ki-Ras by bovine farnesyl transferase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 936.23, ALogP -1.8, HBA 14, HBD 11, PSA 307.56, QED 0.04
Compound (SMILES): CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1
InChIKey: KQXKVJAGOJTNJS-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 291.44, ALogP 3.47, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NC(C)(C)C)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: AJLWKZXUZZZONU-RNATXAOGSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 704.91, ALogP 6.13, HBA 5, HBD 4, PSA 122.21, QED 0.16
Compound (SMILES): O=C1N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(Br)c1
InChIKey: DCQYMSCVLYZBBA-ZRTHHSRSSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 664.44, ALogP 6.59, HBA 3, HBD 2, PSA 64.01, QED 0.22
Compound (SMILES): O=C1N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(Cl)cc1
InChIKey: DZUIVLUOOCSDIW-ZRTHHSRSSA-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 575.54, ALogP 6.38, HBA 3, HBD 2, PSA 64.01, QED 0.26
Compound (SMILES): O=C1N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(Cl)c1
InChIKey: ZUJGJNYAFLLTGY-ZRTHHSRSSA-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 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 575.54, ALogP 6.38, HBA 3, HBD 2, PSA 64.01, QED 0.26
Compound (SMILES): O=C1N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1Cl
InChIKey: DOUAIUPZABTSSV-ZRTHHSRSSA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 575.54, ALogP 6.38, HBA 3, HBD 2, PSA 64.01, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1OC1(C)CC/C=C(\C)CCC=C(C)C
InChIKey: OZBVWSJPTAXJQA-JSFDVHLOSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Compound was tested for its inhibitory activity against squalene epoxidase from rat liver microsomes
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 426.73, ALogP 9.82, HBA 1, HBD 0, PSA 12.53, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: LCLFYHFMFBUWGU-MQTJQPALSA-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 = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 692.77, ALogP -2.89, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): Nc1nc(NCCc2ccc(CCC(=O)O)cc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PZXWQOIRBVHQTI-WLEDDMDJSA-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 = 12589 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.48, ALogP -0.31, HBA 11, HBD 6, PSA 188.87, QED 0.25
Compound (SMILES): C=CCOC(=O)c1cc2cc(CCl)ccc2oc1=O
InChIKey: CMEHLSSQRQYTFO-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for the binding affinity against alpha-chymotrypsin
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 278.69, ALogP 2.87, HBA 4, HBD 0, PSA 56.51, QED 0.37
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)CCc3ccccc3)ccc2n1
InChIKey: CANDCUWSRJILKW-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.38, ALogP 3.7, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC2(CCCc3ccccc32)CC1
InChIKey: FVFUENYIYISMCS-RTBURBONSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: In vitro binding affinity to vesamicol receptor using [3H]vesamicol.
Measurement: Ki = 24.25 nM (pChEMBL 7.619999885559082)
Descriptors: MW 299.46, ALogP 3.66, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC2(CCc3ccccc32)CC1
InChIKey: BXJUXLMPTUNFRY-DNQXCXABSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 394.53, ALogP 3.74, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): CCNCCc1c[nH]c(-c2cccc(C(F)(F)F)c2)n1
InChIKey: WJZBYEVCVWBYMY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Contractile effects antagonized by mepyramine (0.3-100 nM) against Histamine H1 receptor in guinea pig ileum
Measurement: Kd = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 283.3, ALogP 3.25, HBA 2, HBD 2, PSA 40.71, QED 0.83
Compound (SMILES): CNCCc1c[nH]c(-c2cccc(Br)c2)n1
InChIKey: NQRXNALEAZSQLF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Contractile effects antagonized by mepyramine (0.3-100 nM) against Histamine H1 receptor in guinea pig ileum
Measurement: Kd = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 280.17, ALogP 2.6, HBA 2, HBD 2, PSA 40.71, QED 0.9
Compound (SMILES): CONC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NOC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: PNRNVSUAECQBDO-WZJLIZBTSA-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 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 652.75, ALogP 3.65, HBA 7, HBD 4, PSA 140.67, QED 0.17
Compound (SMILES): O=C(NO)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NO)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: SDULFQOGIXPXRD-ZRTHHSRSSA-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 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 624.69, ALogP 3.31, HBA 7, HBD 6, PSA 162.67, QED 0.12
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3ccc4ccccc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: RVUHKVKFSGQQIN-NWJWHWDBSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 571.72, ALogP 5.8, HBA 4, HBD 3, PSA 90.03, QED 0.21
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1
InChIKey: CGEAVTIBLIALNG-MDOFDWFASA-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 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 586.73, ALogP 5.71, HBA 4, HBD 3, PSA 84.24, QED 0.21
Compound (SMILES): CCCCCCCCC/C=C/CC1CC(=O)OC1=O
InChIKey: UYCICMIUKYEYEU-ZHACJKMWSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 266.38, ALogP 4.16, HBA 3, HBD 0, PSA 43.37, QED 0.26
Compound (SMILES): CC(C)=CCCC1=CCC2C(=O)OC(=O)C2C1
InChIKey: USHLVOCVVSTOQO-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of geranylgeranyl-protein transferase type-I
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 234.29, ALogP 2.77, HBA 3, HBD 0, PSA 43.37, QED 0.43
Compound (SMILES): O=C1N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1
InChIKey: BPRDTHVBAHPJNR-NWJWHWDBSA-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 574.7, ALogP 6.36, HBA 3, HBD 2, PSA 64.01, QED 0.23
Compound (SMILES): O=C1N(Cc2ccncc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1
InChIKey: CUWXKTMQEYYKBE-WDKGQIBQSA-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 557.69, ALogP 5.62, HBA 4, HBD 2, PSA 76.9, QED 0.26
Compound (SMILES): O[C@@H]1CCN(Cc2ccccc2I)C[C@H]1N1CCC2(CCc3ccccc32)CC1
InChIKey: QQNIETARODWQCM-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 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 502.44, ALogP 4.21, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): CC(C)OC(=O)c1cc2cc(CCl)ccc2oc1=O
InChIKey: PUGAUHDWYFYUON-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for the binding affinity against alpha-chymotrypsin
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.71, ALogP 3.1, HBA 4, HBD 0, PSA 56.51, QED 0.49
Compound (SMILES): O=C(Oc1ccccc1Cl)c1cc2cc(CCl)ccc2oc1=O
InChIKey: WCCAKZCITWJNFU-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for the binding affinity against alpha-chymotrypsin
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 349.17, ALogP 4.4, HBA 4, HBD 0, PSA 56.51, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)Nc1nn(C)cc1C(N1CCN(C)CC1)=N2
InChIKey: YTNUVPKKCXITHQ-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 310.41, ALogP 2.11, HBA 6, HBD 1, PSA 48.69, QED 0.81
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC2(CCc3ccccc32)CC1
InChIKey: OZRJHGKKLPXGID-QZTJIDSGSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 285.43, ALogP 3.27, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC2(C=Cc3ccccc32)CC1
InChIKey: XIPWKUWYGVRFON-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 = 0.248 nM (pChEMBL 9.609999656677246)
Descriptors: MW 392.52, ALogP 3.82, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): O[C@@H]1CCN(Cc2ccc(I)cc2)C[C@H]1N1CCC2(C=Cc3ccccc32)CC1
InChIKey: BRQAXBHHLAPYOC-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 = 0.762 nM (pChEMBL 9.119999885559082)
Descriptors: MW 500.42, ALogP 4.29, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)COC(=O)N3CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1
InChIKey: KJJPRLXHLHFGRW-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 706.88, ALogP 8.17, HBA 6, HBD 0, PSA 48.49, QED 0.14
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)sc(=O)n3CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1
InChIKey: WOHUDPBPWKPSAX-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 708.92, ALogP 8.09, HBA 7, HBD 0, PSA 40.95, QED 0.12
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)oc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: SMKCWLRQAIMCBO-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 614.76, ALogP 5.48, HBA 8, HBD 0, PSA 71.16, QED 0.15
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl.CCN(CC)CC
InChIKey: QCZBTQDSENIMHX-XXIQNXCHSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 90700 nM (pChEMBL 4.039999961853027)
Descriptors: MW 620.13, ALogP 7.08, HBA 5, HBD 4, PSA 129.75, QED 0.08
Compound (SMILES): CCN(CC)CC.N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl
InChIKey: AIUOAIGKKKXNTK-NPPHJCHNSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 764.3, ALogP 8.11, HBA 6, HBD 6, PSA 171.56, QED 0.03
Compound (SMILES): CCN(CC)CC.N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl
InChIKey: AIUOAIGKKKXNTK-NYQIYQOZSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 764.3, ALogP 8.11, HBA 6, HBD 6, PSA 171.56, QED 0.03
Compound (SMILES): CCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VRBPVOFTDKMURN-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 423.52, ALogP 4.9, HBA 6, HBD 1, PSA 85.17, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl.CCN(CC)CC
InChIKey: YKNVYOQZKKRLBS-VNUFCWELSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 678.21, ALogP 8.47, HBA 6, HBD 4, PSA 138.98, QED 0.07
Compound (SMILES): CCN(CC)CC.N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl
InChIKey: QEJQVKUHZXCOFI-UFTMZEDQSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 578.09, ALogP 6.9, HBA 5, HBD 4, PSA 126.67, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)O
InChIKey: JIFGFHCNSVBRAC-OBWLXNIXSA-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 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 739.87, ALogP -0.13, HBA 9, HBD 9, PSA 258.15, QED 0.09
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: HXQYFGDVXCVBKX-CJFMBICVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 611.16, ALogP 2.94, HBA 7, HBD 5, PSA 176.92, QED 0.12
Compound (SMILES): CCCCCc1ccc(OCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C)cc1
InChIKey: AILNNKVMFUWMQL-NFBKMPQASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human Matrix metalloprotease-9
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 477.65, ALogP 3.76, HBA 5, HBD 4, PSA 116.76, QED 0.17
Compound (SMILES): O=C(NCC(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O
InChIKey: SMLKEXYPMGCAGS-UHFFFAOYSA-N
Target: Phosphoglycerate kinase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00560
Assay: Dissociation constant of phosphoglycerate kinase (PGK) at pH (3.0-11.0) was determined
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.04, ALogP -0.36, HBA 3, HBD 5, PSA 144.16, QED 0.34
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): CN(C)CCc1c[nH]c(-c2cccc(Br)c2)n1
InChIKey: VLYOQBNASITWKA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Contractile effects antagonized by mepyramine (0.3-100 nM) against Histamine H1 receptor in guinea pig ileum
Measurement: Kd = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 294.2, ALogP 2.94, HBA 2, HBD 1, PSA 31.92, QED 0.94
Compound (SMILES): FC(F)(F)c1cccc(-c2nc(CCNC3CC3)c[nH]2)c1
InChIKey: CIXJCCIPLDBDFN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Contractile effects antagonized by mepyramine (0.3-100 nM) against Histamine H1 receptor in guinea pig ileum
Measurement: Kd = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 295.31, ALogP 3.39, HBA 2, HBD 2, PSA 40.71, QED 0.89
Compound (SMILES): O=C1N(Cc2cccc(F)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(F)c1
InChIKey: DORNGHWKRMVHHU-ZRTHHSRSSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 542.63, ALogP 5.35, HBA 3, HBD 2, PSA 64.01, QED 0.32
Compound (SMILES): O=C1N(Cc2cccc(O)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1
InChIKey: SBKIEODZDWYACX-NWJWHWDBSA-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 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 572.71, ALogP 5.93, HBA 4, HBD 3, PSA 84.24, QED 0.22
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1
InChIKey: QWSPAZWVAYSFKE-DQIQZUARSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 573.67, ALogP 3.84, HBA 6, HBD 4, PSA 141.35, QED 0.18
Compound (SMILES): O=C(O)CCCCOc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1
InChIKey: QVIPDSYCCPJOOX-IDUDEYGOSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 531.59, ALogP 2.67, HBA 6, HBD 4, PSA 141.35, QED 0.23
Compound (SMILES): Nc1cccc(N2C(=O)N(Cc3cccc(C(=O)Nc4cnccn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: YJOUONBJMOBWJG-UBMXHKEWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 628.73, ALogP 4.7, HBA 7, HBD 4, PSA 144.91, QED 0.17
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(CN2C(=O)N(c3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: UGTCZVWIXZGMAD-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 606.77, ALogP 5.18, HBA 5, HBD 4, PSA 119.13, QED 0.21
Compound (SMILES): CCCCN1C(=O)N(Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: OOJVHJCVKLRBDZ-FYZVQMPESA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 522.69, ALogP 5.82, HBA 3, HBD 2, PSA 64.01, QED 0.29
Compound (SMILES): CCCN1C(=O)N(Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: OSESYLJAMKLVDA-ZRTHHSRSSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 508.66, ALogP 5.43, HBA 3, HBD 2, PSA 64.01, QED 0.33
Compound (SMILES): O=C1N(Cc2cccnc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1
InChIKey: RCUVMESRLXGXNW-WDKGQIBQSA-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 557.69, ALogP 5.62, HBA 4, HBD 2, PSA 76.9, QED 0.26
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1
InChIKey: WKDQVKFIFTZIHF-NWJWHWDBSA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 556.71, ALogP 6.22, HBA 3, HBD 2, PSA 64.01, QED 0.24
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: XDGHQNNQRUGCLN-JPRYDEJLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of radioligand [3H]OT binding to oxytocin receptor (OT) in guinea pig myometrium membrane
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1139.37
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(-c3ccccc3OC(C)C)nc21
InChIKey: LABTVQUPSPQYOL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 356.43, ALogP 2.53, HBA 6, HBD 1, PSA 81.91, QED 0.76
Compound (SMILES): CCN(CC)CC.O=C(CNC(=O)OCc1ccccc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl
InChIKey: VSOJATZKCNKJNO-RUQJKXHKSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 769.28, ALogP 7.99, HBA 7, HBD 5, PSA 168.08, QED 0.04
Compound (SMILES): CCN(CC)CC.O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl)OCc1ccccc1
InChIKey: LEAVYVSIHKBKAM-MDYNBEAQSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 712.22, ALogP 8.87, HBA 6, HBD 4, PSA 138.98, QED 0.05
Compound (SMILES): CCN(CC)CC.O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl)c1ccccc1
InChIKey: YPUBFYPHAXGQLA-MGDILKBHSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 682.2, ALogP 8.38, HBA 5, HBD 4, PSA 129.75, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: LCLFYHFMFBUWGU-PAUZGUQESA-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 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 692.77, ALogP -2.89, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): Cc1ccnc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(C(=O)Nc5nccc(C)n5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)n1
InChIKey: JMNLVMWRVGPARO-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 = 0.115 nM (pChEMBL 9.9399995803833)
Descriptors: MW 776.9, ALogP 5.77, HBA 9, HBD 4, PSA 173.77, QED 0.12
Compound (SMILES): Cc1cccnc1NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ncccc4C)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: QKUZOQWGKMBGSS-GLGKVNTQSA-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 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 774.92, ALogP 6.98, HBA 7, HBD 4, PSA 147.99, QED 0.1
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)sc3cc(CCCCN4CCOCC4)ccc32)CC1
InChIKey: NSPAPURIGJZYJN-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 525.69, ALogP 4.45, HBA 7, HBD 0, PSA 54.78, QED 0.29
Compound (SMILES): O=C(NCCP(=O)(O)O)C(F)(F)P(=O)(O)O
InChIKey: TWPZYSGVKKXEOW-UHFFFAOYSA-N
Target: Phosphoglycerate kinase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00560
Assay: Dissociation constant of phosphoglycerate kinase (PGK) at pH (3.0-11.0) was determined
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 283.06, ALogP -0.95, HBA 3, HBD 5, PSA 144.16, QED 0.41
Compound (SMILES): O=P(O)(O)C(F)(F)C(O)(O)C(F)(F)P(=O)(O)O
InChIKey: YLLGRQGOSIJAJA-UHFFFAOYSA-N
Target: Phosphoglycerate kinase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00560
Assay: Dissociation constant of phosphoglycerate kinase (PGK) at pH (3.0-11.0) was determined
Measurement: Kd = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 308.01, ALogP -0.79, HBA 4, HBD 6, PSA 155.52, QED 0.22
Compound (SMILES): C=CCN1C(=O)N(Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: AFJXCHNRSQQDSV-ZRTHHSRSSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 506.65, ALogP 5.21, HBA 3, HBD 2, PSA 64.01, QED 0.32
Compound (SMILES): O=C(O)CCCOc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)cc1
InChIKey: DRAXWKVPJQYXOJ-SXQSXHJWSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.41, ALogP 0.96, HBA 4, HBD 3, PSA 112.25, QED 0.52
Compound (SMILES): Cc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc(NCCO)n1
InChIKey: TVNZRDDQMBWCDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.97, ALogP 4.76, HBA 8, HBD 4, PSA 112.06, QED 0.31
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ncccc2C(=O)O)cc1
InChIKey: WNOVNRNMKSZCHV-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 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 386.46, ALogP 4.42, HBA 5, HBD 1, PSA 80.9, QED 0.55
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: CRKLJDSSQSUXJQ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 385.47, ALogP 5.02, HBA 4, HBD 1, PSA 68.01, QED 0.52
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO)C(=O)NCCC(=O)O
InChIKey: KWXOWVYUSBDBIB-OXQOHEQNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 465.55, ALogP 1.87, HBA 6, HBD 5, PSA 154.06, QED 0.16
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCc1ccccn1
InChIKey: AJPFDJXQTUJCCW-NTKDMRAZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 533.07, ALogP 3.69, HBA 6, HBD 4, PSA 129.65, QED 0.17
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCc1ccccc1
InChIKey: BNESXKYVXODIPJ-PXDATVDWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 532.08, ALogP 4.29, HBA 5, HBD 4, PSA 116.76, QED 0.16
Compound (SMILES): Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCNCC1
InChIKey: AATNUAIEJXUQIC-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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 300.34, ALogP 1.6, HBA 6, HBD 2, PSA 57.48, QED 0.78
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)c(Cl)cc3Nc3nn(C)cc32)CC1
InChIKey: YRASTUQIHBHSPV-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 365.27, ALogP 3.11, HBA 6, HBD 1, PSA 48.69, QED 0.78
Compound (SMILES): CN1CCN(C2=Nc3cc(Br)ccc3Nc3nn(C)cc32)CC1
InChIKey: IYGACQNPUQTXDA-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 375.27, ALogP 2.57, HBA 6, HBD 1, PSA 48.69, QED 0.77
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)cnc3ccccc23)cc1
InChIKey: BBIRQLGPAHOEOT-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 436.52, ALogP 5.57, HBA 5, HBD 1, PSA 80.9, QED 0.39
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(N)nc3ccccc23)cc1
InChIKey: ZZLVFYACIJHFAR-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 451.53, ALogP 5.15, HBA 6, HBD 2, PSA 106.92, QED 0.38
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)/C=C/c3ccccc3Cl)ccc2n1
InChIKey: MLKVGBZASWPPOU-RMKNXTFCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.81, ALogP 4.43, HBA 3, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCN1CCCC1
InChIKey: RLERLGNKRGQTKW-AUSIDOKSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 525.09, ALogP 3.14, HBA 6, HBD 4, PSA 120, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: XUMJJSAQQCTKAO-LAJITBNKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 924.11, ALogP 4.17, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZYNCQGUPXUKGPO-VXEKNHJASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 887.05, ALogP 3.06, HBA 8, HBD 10, PSA 280.78, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC
InChIKey: QXIDYPVHAGHZKK-BKUMABEESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Effective concentration against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 901.07, ALogP 3.39, HBA 9, HBD 9, PSA 269.43, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)O
InChIKey: BNEIPTFKHBHJBM-XKNFJVFFSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 2860.41
Compound (SMILES): Cc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc(NCC(C)(C)O)n1
InChIKey: QXCJTHGNYGKRDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 497.02, ALogP 5.54, HBA 8, HBD 4, PSA 112.06, QED 0.27