lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(=O)N2CCCCC2)cc1)NC(=O)OC(C)(C)C
InChIKey: CKXAPPBTNSDDKV-GASGPIRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 684.88, ALogP 3.96, HBA 9, HBD 5, PSA 158.69, QED 0.19
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: VOKSWYLNZZRQPF-LVYUKURTSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CCOc1ccc2c(c1)CCC2C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CSKOMJRLLWCZKY-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of Neutral endopeptidase.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 452.58, ALogP 3.95, HBA 4, HBD 4, PSA 91.42, QED 0.37
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C(C)c2cccc(C(=O)N3CCCCC3)c2)CC1
InChIKey: MFZUUTXPCFSYKC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 435.61, ALogP 4.98, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): O=c1c(-c2cc3ccccc3o2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: IQYKKVOKCYXIMO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 384.48, ALogP 4.95, HBA 4, HBD 0, PSA 38.38, QED 0.49
Compound (SMILES): O=C(c1cccc(CN2CCN(c3ccccc3C(F)(F)F)CC2)c1)N1CCCCC1
InChIKey: RPXWZKCAHYGWQO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.5, ALogP 4.65, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): O=c1c(-c2cc(F)ccc2F)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: XFMLKAFLDRDBOZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 380.44, ALogP 4.48, HBA 3, HBD 0, PSA 25.24, QED 0.65
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(C#N)cccc2C1
InChIKey: ZQAMNGCYKZHATK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 465.64, ALogP 6, HBA 3, HBD 1, PSA 56.13, QED 0.37
Compound (SMILES): N#Cc1c(O)[nH]c2cccnc12
InChIKey: METOCGOPVSIXJX-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: [86Rb+] efflux induced by BKca alpha subunits expressed in HEK293 cells at 10 uM
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 159.15, ALogP 1.14, HBA 3, HBD 2, PSA 72.7, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCOc2cccnc2)cc1)NC(=O)OC(C)(C)C
InChIKey: OFSZIOSVMKUCOI-UYEZAFAQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 680.84, ALogP 4.42, HBA 10, HBD 5, PSA 160.5, QED 0.13
Compound (SMILES): N#Cc1ccc2c(c1)CCC2C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BPQNVNSPWLYVKD-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of Neutral endopeptidase.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433.53, ALogP 3.43, HBA 4, HBD 4, PSA 105.98, QED 0.43
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCc2cc(-c3ccccc3)ccc21
InChIKey: FKTYCPRTBQEJFB-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of Neutral endopeptidase.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 484.62, ALogP 5.22, HBA 3, HBD 4, PSA 82.19, QED 0.26
Compound (SMILES): N#Cc1c(N2CCC(O)CC2)[nH]c2cccnc12
InChIKey: SQHYLZJVNVOFRE-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: [86Rb+] efflux induced by BKca alpha subunits expressed in HEK293 cells at 10 uM
Measurement: EC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 242.28, ALogP 1.4, HBA 4, HBD 2, PSA 75.94, QED 0.79
Compound (SMILES): CN1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1
InChIKey: PICQQMGTBBGDGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 301.43, ALogP 2.06, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCC3)c2)CC1
InChIKey: JTHHJUAQTPJDQQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 393.53, ALogP 3.64, HBA 4, HBD 0, PSA 36.02, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CC[C@H]2[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: YJSMEONIEBYZRH-SJBKTWHCSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of Neutral endopeptidase.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): O=C(c1cccc(CN2CCN(c3ccccc3F)CC2)c1)N1CCCCC1
InChIKey: GJIZTQCUGLNCEE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 381.5, ALogP 3.77, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]2[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: YJSMEONIEBYZRH-ONTIZHBOSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of Neutral endopeptidase.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): COc1ccc(OC)c(-c2cccn(C(CN3CCCC3)c3ccccc3)c2=O)c1
InChIKey: HFYIORXUHHAYHO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 3.44 nM (pChEMBL 8.460000038146973)
Descriptors: MW 404.51, ALogP 4.22, HBA 5, HBD 0, PSA 43.7, QED 0.59
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(cccc2OS(C)(=O)=O)C1
InChIKey: HYHZGIWTSKSXKP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 534.72, ALogP 5.47, HBA 5, HBD 1, PSA 75.71, QED 0.25
Compound (SMILES): COC(=O)[C@H](CCCCN)N(/C=C/Cc1cccc(Oc2ccccc2)c1)Cc1cccc(Oc2ccccc2)c1
InChIKey: CKPBTNSFIIVLDR-SDFIUTEQSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 550.7, ALogP 7.5, HBA 6, HBD 1, PSA 74.02, QED 0.12
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2cccnc2)C(=O)Nc2ccccc2)CC1
InChIKey: AIUZDSNPOMYIIA-AWRGLXIESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 441.6, ALogP 3.64, HBA 5, HBD 3, PSA 80.32, QED 0.52
Compound (SMILES): CN(C)C(=O)OCCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIKey: HGZGSIWZDXBMDK-VZNYXHRGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 674.84, ALogP 3.65, HBA 10, HBD 5, PSA 167.92, QED 0.13
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCc2cc(Br)ccc21
InChIKey: STCPANYJWPVHTG-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of Neutral endopeptidase.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.42, ALogP 4.32, HBA 3, HBD 4, PSA 82.19, QED 0.38
Compound (SMILES): Cc1cn(C2CC(O)C(OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: KDBVWKDXPUPPKQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 308.18, ALogP -1.44, HBA 7, HBD 4, PSA 151.08, QED 0.5
Compound (SMILES): O=C(c1cccc(CN2CCN(c3ccccc3)CC2)c1)N1CCCCC1
InChIKey: DPVKBVHXDMDPTH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.51, ALogP 3.63, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1cccc(OCc2ccccc2)c1)NC(=O)OC(C)(C)C
InChIKey: DSQIWNUFPPHLBD-UYEZAFAQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 649.83, ALogP 5.15, HBA 8, HBD 5, PSA 138.38, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIKey: VERMKZUVUYNLHI-UYEZAFAQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 649.83, ALogP 5.15, HBA 8, HBD 5, PSA 138.38, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(COC(=O)N2CCOCC2)cc1)NC(=O)OC(C)(C)C
InChIKey: DDHUVWKEFAMGRB-SYQUUIDJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 686.85, ALogP 3.54, HBA 10, HBD 5, PSA 167.92, QED 0.19
Compound (SMILES): CCN(CC)c1[nH]c2cccnc2c1C#N
InChIKey: CKPXGHLWBOEUBW-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: [86Rb+] efflux induced by BKca alpha subunits expressed in HEK293 cells at 10 uM
Measurement: EC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 214.27, ALogP 2.28, HBA 3, HBD 1, PSA 55.71, QED 0.85
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCc2cc(O)ccc21
InChIKey: ZQUSUQSQDVHXNQ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of Neutral endopeptidase.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.52, ALogP 3.26, HBA 4, HBD 5, PSA 102.42, QED 0.38
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(N)=O)c2)CC1
InChIKey: GCZJGOGQCYPVPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 353.47, ALogP 2.89, HBA 4, HBD 1, PSA 58.8, QED 0.87
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@@H]1CCc2cc(Br)ccc21
InChIKey: STCPANYJWPVHTG-SBHAEUEKSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of Neutral endopeptidase.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 487.42, ALogP 4.32, HBA 3, HBD 4, PSA 82.19, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCN2CCOCC2)cc1)NC(=O)OC(C)(C)C
InChIKey: RCFQGEMHANXIRS-GASGPIRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 672.86, ALogP 3.28, HBA 10, HBD 5, PSA 150.85, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(CCC(=O)N2CCOCC2)cc1)NC(=O)OC(C)(C)C
InChIKey: SGSVELRCCSUWEU-GASGPIRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 684.88, ALogP 3.36, HBA 9, HBD 5, PSA 158.69, QED 0.19
Compound (SMILES): CCOP(=O)(Cc1ccc(CC(NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)OCc2ccccc2)C(=O)N[C@H](COCc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(N)=O)cc1)OCC
InChIKey: HTSNUDFEIYOHOA-RGNFPRNJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat brain farnesyltransferase in 30 mM potassium phosphate buffer
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1020.09
Compound (SMILES): C[C@H]1Cc2ccccc2CN1
InChIKey: UEKQPSAKUNXFHL-QMMMGPOBSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro for inhibition of Phenylethanolamine N-Methyltransferase (PNMT)
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 147.22, ALogP 1.72, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccccc2)CC1
InChIKey: ZYDVQCXEFCLUHX-WRALFONMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 6259 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.6, ALogP 4.39, HBA 4, HBD 3, PSA 67.43, QED 0.49
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)Nc2ccccc2)CC1
InChIKey: ACOPFNKHGVPICB-WRALFONMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 1938 nM (pChEMBL 5.710000038146973)
Descriptors: MW 475.05, ALogP 4.9, HBA 4, HBD 3, PSA 67.43, QED 0.45
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@H]1CCc2cc(Br)ccc21
InChIKey: STCPANYJWPVHTG-ZJOUEHCJSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of Neutral endopeptidase.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 487.42, ALogP 4.32, HBA 3, HBD 4, PSA 82.19, QED 0.38
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)C1(CS)CCCCC1
InChIKey: OPPRSMACRJLYDL-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.49, ALogP 2.34, HBA 3, HBD 3, PSA 58.2, QED 0.7
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(CS)CC[C@H](OC)CC1
InChIKey: XVNMMQXJQJFAAW-TXPKVOOTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.51, ALogP 1.97, HBA 4, HBD 3, PSA 67.43, QED 0.65
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]1(CS)CCCC(OC)C1
InChIKey: ZEPPTCVLCOMSPI-RRSHCKCTSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.51, ALogP 1.97, HBA 4, HBD 3, PSA 67.43, QED 0.65
Compound (SMILES): CCCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC)CC1
InChIKey: NHZWCEOFHAJQQT-BBTUJRGHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 6032 nM (pChEMBL 5.21999979019165)
Descriptors: MW 392.57, ALogP 2.75, HBA 4, HBD 3, PSA 67.43, QED 0.57
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(cccc2OC)C1
InChIKey: LVSUPYDDQCSHAN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 470.66, ALogP 6.14, HBA 3, HBD 1, PSA 41.57, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CN[C@@H](CO)C2
InChIKey: RNUCRXHRBPLYTA-SECBINFHSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of bovine adrenal Phenylethanolamine N-Methyltransferase
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 208.22, ALogP 0.6, HBA 4, HBD 2, PSA 75.4, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)C(C(CS)C(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)CC2
InChIKey: HIBPIVPWRILCNY-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of Neutral endopeptidase.
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 468.58, ALogP 3.57, HBA 5, HBD 4, PSA 100.65, QED 0.36
Compound (SMILES): CCOc1ccc(C[C@H](NC(=O)[C@]2(CS)CC[C@H](OCC)CC2)C(=O)Nc2ccccc2)cc1
InChIKey: RZTMVQXFONBAAD-NLJOTIRTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 3271 nM (pChEMBL 5.489999771118164)
Descriptors: MW 484.66, ALogP 4.65, HBA 5, HBD 3, PSA 76.66, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: GZBTUYAWGJLZRH-GWMMUDDPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 617.74, ALogP 3.03, HBA 9, HBD 6, PSA 175.68, QED 0.17
Compound (SMILES): CC(C)(O)COc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIKey: IWDXCNVEWVCNBM-QUAHOIDUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 631.81, ALogP 3.72, HBA 9, HBD 6, PSA 158.61, QED 0.17
Compound (SMILES): CCCc1nc2ccccc2c(C(=O)O)c1Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RGKALWPQVOBTCL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]Sar1,Ile8 angiotensin II binding to Angiotensin II receptor type 1 in rat adrenocortical membrane
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 451.49, ALogP 5.52, HBA 6, HBD 2, PSA 113.88, QED 0.33
Compound (SMILES): O=C(O)c1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C2CC2)nc2ncccc12
InChIKey: ONWBXIBTWLMVKL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]Sar1,Ile8 angiotensin II binding to Angiotensin II receptor type 1 in rat adrenocortical membrane
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 450.46, ALogP 4.84, HBA 7, HBD 2, PSA 126.77, QED 0.38
Compound (SMILES): N#Cc1c(N2CCC[C@H](O)C2)[nH]c2cccnc12
InChIKey: CVUKCWHDPHFTBD-VIFPVBQESA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: [86Rb+] efflux induced by BKca alpha subunits expressed in HEK293 cells at 10 uM
Measurement: EC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 242.28, ALogP 1.4, HBA 4, HBD 2, PSA 75.94, QED 0.79
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COCc1ccccc1)NC(=O)C(Cc1ccc(CP(=O)(O)O)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: WBEAIUIOEMQBNY-HVHGEKNISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat brain farnesyltransferase in 30 mM potassium phosphate buffer
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 963.99, ALogP 2.55, HBA 10, HBD 10, PSA 309.05, QED 0.04
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(CS)CC[C@H](C(C)(C)C)CC1
InChIKey: WYHXXIRJFMUNNJ-NPPFBWRTSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.59, ALogP 3.61, HBA 3, HBD 3, PSA 58.2, QED 0.65
Compound (SMILES): C[C@]1(COC=O)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O.[Na+].[Na+]
InChIKey: OMHYAIBXQNZAQY-IWQMBXEESA-L
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase derived from Staphylococcus aureus
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 333.27, ALogP -2.02, HBA 7, HBD 2, PSA 155.35, QED 0.33
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)CC1
InChIKey: CHAYRPTYNSHELC-JCYRPKCISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 454.64, ALogP 3.93, HBA 4, HBD 3, PSA 67.43, QED 0.48
Compound (SMILES): COC(=O)[C@H](CCCCNS(C)(=O)=O)N(C/C=C/c1cccc(Oc2ccccc2)c1)C/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: JHCBNGOFAIWQLW-LMDMZCGGSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 654.83, ALogP 7.56, HBA 7, HBD 1, PSA 94.17, QED 0.09
Compound (SMILES): COc1ccc2c(c1)CCC2C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: YJSMEONIEBYZRH-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of Neutral endopeptidase.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): O=C1O[C@@](O)(c2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C1c1ccc2c(c1)OCO2
InChIKey: XIKUSXQTILEQON-HRCMYCDISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 457.31, ALogP 5.07, HBA 5, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): N#Cc1c(N2CCCC2)[nH]c2cccnc12
InChIKey: YHKFYZRAKLMSLI-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: [86Rb+] efflux induced by BKca alpha subunits expressed in HEK293 cells at 10 uM
Measurement: EC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 212.26, ALogP 2.03, HBA 3, HBD 1, PSA 55.71, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(Cl)cc12
InChIKey: IFNDLWHUYFSXBK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 256.69, ALogP 4.11, HBA 2, HBD 0, PSA 30.21, QED 0.66
Compound (SMILES): O=C(c1cccc(CN2CCN(c3ccccc3Cl)CC2)c1)N1CCCCC1
InChIKey: UFYHYCWQQXNJFF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 397.95, ALogP 4.29, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): Cc1cccc2c(C(=O)O)c(Oc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(C3CC3)nc12
InChIKey: LBIDHHXLVNOJBY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]Sar1,Ile8 angiotensin II binding to Angiotensin II receptor type 1 in rat adrenocortical membrane
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 463.5, ALogP 5.76, HBA 6, HBD 2, PSA 113.88, QED 0.33
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3=O)c2)CC1
InChIKey: NBXLYJYHAMUDKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 435.57, ALogP 3.95, HBA 5, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): O=C(O)c1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C2CC2)nc2cc(Cl)ccc12
InChIKey: BPQVUAYRJOBEFG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]Sar1,Ile8 angiotensin II binding to Angiotensin II receptor type 1 in rat adrenocortical membrane
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 483.92, ALogP 6.1, HBA 6, HBD 2, PSA 113.88, QED 0.3
Compound (SMILES): COc1ccc(OC)c(NCc2c[nH]c3nc(N)nc(O)c23)c1
InChIKey: FCUFYNIKWJPINF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 315.33, ALogP 1.88, HBA 7, HBD 4, PSA 118.31, QED 0.57
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12
InChIKey: CKSVYVHLZNMXLX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human full length ARTD2 using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 267.24, ALogP 3.37, HBA 4, HBD 0, PSA 73.35, QED 0.53
Compound (SMILES): COc1cc(NCc2c[nH]c3nc(N)nc(O)c23)cc(OC)c1
InChIKey: QVARVZLXRYYLIY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.33, ALogP 1.88, HBA 7, HBD 4, PSA 118.31, QED 0.57
Compound (SMILES): O=C(c1cccc(CN2CCN(c3ccc(Cl)cc3)CC2)c1)N1CCCCC1
InChIKey: TVHAMCUTCKGIAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.95, ALogP 4.29, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): O=C(c1cccc(CN2CCN(c3cccc([N+](=O)[O-])c3)CC2)c1)N1CCCCC1
InChIKey: PCLKHRFRBPWQDZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 408.5, ALogP 3.54, HBA 5, HBD 0, PSA 69.93, QED 0.56
Compound (SMILES): O=C(c1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1)N1CCCCC1
InChIKey: YKIZYXJHWPXPDB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 397.95, ALogP 4.29, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(=O)N2CCOCC2)cc1)NC(=O)OC(C)(C)C
InChIKey: OQHZMGOXOOOFEE-SYQUUIDJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 686.85, ALogP 2.81, HBA 10, HBD 5, PSA 167.92, QED 0.19
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(C)C)CC1
InChIKey: ZSMJLXIIPLPURZ-CNNODRBYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 406.59, ALogP 3.13, HBA 4, HBD 3, PSA 67.43, QED 0.55
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)CC1
InChIKey: UIMKRFLNNMPCEJ-WRALFONMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 2933 nM (pChEMBL 5.53000020980835)
Descriptors: MW 446.66, ALogP 4.06, HBA 4, HBD 3, PSA 67.43, QED 0.5
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(CS)CC[C@H](C(F)(F)F)CC1
InChIKey: RLWIZPNGKRUYBT-RLFYNMQTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 402.48, ALogP 3.13, HBA 3, HBD 3, PSA 58.2, QED 0.64
Compound (SMILES): CCC[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC)CC1
InChIKey: XVTJACPWZSNDNS-DJPFJPOOSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.57, ALogP 3.37, HBA 3, HBD 3, PSA 58.2, QED 0.61
Compound (SMILES): CCN1CCCC1CNC(=O)c1cccc(CN2CCN(c3ccccc3OC(C)C)CC2)c1
InChIKey: GSFRIQFLKZOXIJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 464.65, ALogP 4.01, HBA 5, HBD 1, PSA 48.05, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(O)c2ccccn2)cc1)NC(=O)OC(C)(C)C
InChIKey: RXDAGJSEFYHYBT-LUPTZNFISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 680.84, ALogP 4.08, HBA 10, HBD 6, PSA 171.5, QED 0.13
Compound (SMILES): O=c1cc(-c2cccc([N+](=O)[O-])c2)oc2ccccc12
InChIKey: NFMFVPFUTZLMGI-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (H1N1) neuraminidase
Measurement: IC50 = 15360 nM (pChEMBL 4.809999942779541)
Descriptors: MW 267.24, ALogP 3.37, HBA 4, HBD 0, PSA 73.35, QED 0.53
Compound (SMILES): CC(=O)N(C)C(=O)c1cccc(CN2CCN(c3ccccc3OC(C)C)CC2)c1
InChIKey: RWVQUVBBIKOANZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 409.53, ALogP 3.41, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): Nc1nc(O)c2c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2n1
InChIKey: CPXNAWWJUOPIJB-LBPRGKRZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against recombinant Escherichia coli dihydrofolate reductase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 428.41, ALogP 0.91, HBA 8, HBD 7, PSA 203.55, QED 0.26
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)Nc2ccccc2)CC1
InChIKey: PERUGQATUXFFFE-JCYRPKCISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease 1 (MMP 1)
Measurement: IC50 = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 470.64, ALogP 4.26, HBA 5, HBD 3, PSA 76.66, QED 0.45
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2ccccc2)CC1
InChIKey: PDJMPDNEKCDGPE-WRALFONMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 456.61, ALogP 3.95, HBA 5, HBD 4, PSA 87.66, QED 0.43
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccnc2)CC1
InChIKey: CGYJGYNVEBFJEL-AWRGLXIESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 441.6, ALogP 3.64, HBA 5, HBD 3, PSA 80.32, QED 0.52
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccn2)CC1
InChIKey: FXNYDEZGSYNFJK-MZLICYQSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 3473 nM (pChEMBL 5.460000038146973)
Descriptors: MW 441.6, ALogP 3.64, HBA 5, HBD 3, PSA 80.32, QED 0.52
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@H]1CCc2cc(Br)ccc21
InChIKey: STCPANYJWPVHTG-ZVDOUQERSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of Neutral endopeptidase.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 487.42, ALogP 4.32, HBA 3, HBD 4, PSA 82.19, QED 0.38
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2cccs2)C(=O)Nc2ccccc2)CC1
InChIKey: YIYARPRQBQBDKN-GREBRCKQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 446.64, ALogP 4.31, HBA 5, HBD 3, PSA 67.43, QED 0.5
Compound (SMILES): N#Cc1c(N2CCOCC2)[nH]c2cccnc12
InChIKey: SHHBQFRXJWPATH-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: [86Rb+] efflux induced by BKca alpha subunits expressed in HEK293 cells at 10 uM
Measurement: EC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 228.25, ALogP 1.27, HBA 4, HBD 1, PSA 64.94, QED 0.8
Compound (SMILES): N#Cc1c(-n2ccnc2)[nH]c2cccnc12
InChIKey: AIHCKDOZTMTNQB-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: [86Rb+] efflux induced by BKca alpha subunits expressed in HEK293 cells at 10 uM
Measurement: EC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 209.21, ALogP 1.62, HBA 4, HBD 1, PSA 70.29, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCOCC3)c2)CC1
InChIKey: SOFGPUJNPHENOJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 423.56, ALogP 3.27, HBA 5, HBD 0, PSA 45.25, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc2[nH]c3ccccc3c2c1
InChIKey: JWFQIJOWFMAEMA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 224.26, ALogP 3.28, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCCN2CCOCC2=O)cc1)NC(=O)OC(C)(C)C
InChIKey: SJLKQIOVIJCRQA-GASGPIRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 700.87, ALogP 3.2, HBA 10, HBD 5, PSA 167.92, QED 0.15
Compound (SMILES): Cc1cccc2nc(C3CC3)c(Oc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(C(=O)O)c12
InChIKey: SZEJDOLISIHLPO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]Sar1,Ile8 angiotensin II binding to Angiotensin II receptor type 1 in rat adrenocortical membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 463.5, ALogP 5.76, HBA 6, HBD 2, PSA 113.88, QED 0.33
Compound (SMILES): N#Cc1c(N2CCCCCC2)[nH]c2cccnc12
InChIKey: DXERLGMEXBZTLS-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: [86Rb+] efflux induced by BKca alpha subunits expressed in HEK293 cells at 10 uM
Measurement: EC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 240.31, ALogP 2.81, HBA 3, HBD 1, PSA 55.71, QED 0.83
Compound (SMILES): O=C(O)c1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C2CC2)nc2ccccc12
InChIKey: UVTFLTXWSSGYFE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]Sar1,Ile8 angiotensin II binding to Angiotensin II receptor type 1 in rat adrenocortical membrane
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 449.47, ALogP 5.45, HBA 6, HBD 2, PSA 113.88, QED 0.35
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@@H]1CCc2cc(Br)ccc21
InChIKey: STCPANYJWPVHTG-DYXWJJEUSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of Neutral endopeptidase.
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 487.42, ALogP 4.32, HBA 3, HBD 4, PSA 82.19, QED 0.38
Compound (SMILES): CN(C)c1ccc2c(c1)CCC2C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: MRVQIUAKKUQTTP-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of Neutral endopeptidase.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.59, ALogP 3.62, HBA 4, HBD 4, PSA 85.43, QED 0.39
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CN(C)C)ccc21
InChIKey: OCHVRBXANJQYGG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 295.39, ALogP 3.31, HBA 3, HBD 1, PSA 37.27, QED 0.8
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC)CC1
InChIKey: HTMXRXXRXZBGOT-ABSDTBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 378.54, ALogP 2.36, HBA 4, HBD 3, PSA 67.43, QED 0.61
Compound (SMILES): COc1ccc2nc3c(c(C)nn3[C@H]3CN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)C[C@@H](C/C=C/C(=O)c4ccccc4)O3)c(Cl)c2c1
InChIKey: GYGMXUWYLGOUBM-QKOIFBEVSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of nucleotide exchange process of oncogenic Ras in vitro
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 662.12, ALogP 5.88, HBA 10, HBD 0, PSA 146.76, QED 0.08
Compound (SMILES): Cc1nc2ccccc2c(C(=O)O)c1Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GJHJNGAOJOPRRQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]Sar1,Ile8 angiotensin II binding to Angiotensin II receptor type 1 in rat adrenocortical membrane
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 423.43, ALogP 4.88, HBA 6, HBD 2, PSA 113.88, QED 0.41
Compound (SMILES): COc1ccc2nc(C3CC3)c(Oc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(C(=O)O)c2c1
InChIKey: FGOFSCBJVSLROD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]Sar1,Ile8 angiotensin II binding to Angiotensin II receptor type 1 in rat adrenocortical membrane
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 479.5, ALogP 5.46, HBA 7, HBD 2, PSA 123.11, QED 0.32
Compound (SMILES): CN1CCN(CCOc2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)C1=O
InChIKey: KQBXKNMHEJHPCA-SYQUUIDJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 685.86, ALogP 3.32, HBA 9, HBD 5, PSA 161.93, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCN2CCOC2=O)cc1)NC(=O)OC(C)(C)C
InChIKey: SGPZLDNIZDMEIK-VZNYXHRGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 672.82, ALogP 3.4, HBA 10, HBD 5, PSA 167.92, QED 0.17
Compound (SMILES): CC(O)COc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIKey: SPEPPPKXFJRIFN-PNJHWDESSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 617.78, ALogP 3.33, HBA 9, HBD 6, PSA 158.61, QED 0.18
Compound (SMILES): COc1cc(NCc2c[nH]c3nc(N)nc(O)c23)cc(OC)c1OC
InChIKey: DYQIZZCCBZKMML-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 345.36, ALogP 1.88, HBA 8, HBD 4, PSA 127.54, QED 0.53
Compound (SMILES): COc1ccc2nc3c(c(C)nn3[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c(Cl)c2c1
InChIKey: XAEVIUOLWCMPKA-RWGWTQFJSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: In vitro for inhibition of nucleotide exchange process of oncogenic Ras
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 692.12, ALogP 6.76, HBA 11, HBD 0, PSA 128.07, QED 0.12
Compound (SMILES): CN(C)CCN(C)c1[nH]c2cccnc2c1C#N
InChIKey: FPIHIPSPHOEBTH-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: [86Rb+] efflux induced by BKca alpha subunits expressed in HEK293 cells at 10 uM
Measurement: EC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 243.31, ALogP 1.43, HBA 4, HBD 1, PSA 58.95, QED 0.88
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CC2
InChIKey: DWUAAOIZQFTYQP-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: FHSZPBQMZOOACK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 359.43, ALogP 3.14, HBA 3, HBD 0, PSA 64.41, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: IQWQLCSIWVDVFC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 391.47, ALogP 3.23, HBA 3, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): O=C(CN1CCC(n2c(O)nc3ccccc32)CC1)Nc1ccc2c(c1)-c1ccccc1C2=O
InChIKey: ZWPVDHAWHOQDPJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: The compound was tested for the binding affinity against Neuropeptide Y receptor type 5 in rat
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 452.51, ALogP 4.23, HBA 6, HBD 2, PSA 87.46, QED 0.43
Compound (SMILES): Cc1cc(N2CCCC2)cc(/C=C/c2cccc(C(F)(F)F)c2)n1
InChIKey: SVBPIHGFWPZCHM-BQYQJAHWSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: The compound was tested for the binding affinity against Neuropeptide Y receptor type 5 in rat
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 332.37, ALogP 5.18, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2cccc(Cl)c2)c2ccc(OC(F)F)cc2)ccc1O
InChIKey: DSEGFUSAJVUFLK-OFNKIYASSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human Beta-3 adrenergic receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 526.99, ALogP 4.63, HBA 6, HBD 4, PSA 107.89, QED 0.27
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1ccc2c(COCCCc3c[nH]cn3)cccc2c1
InChIKey: CGKNKIFSQJQWES-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against histamine H3-receptor in an assay with K+-evoked depolarisation-induced release of [3H]histamine of synaptosomes of rat cerebral cortex
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 266.34, ALogP 3.71, HBA 2, HBD 1, PSA 37.91, QED 0.69
Compound (SMILES): c1ccc(CNC[C@H]2CCc3ccc4[nH]ccc4c3O2)cc1
InChIKey: AERWLNZHDGJKMO-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 292.38, ALogP 3.65, HBA 2, HBD 2, PSA 37.05, QED 0.77