lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: VOKSWYLNZZRQPF-LVYUKURTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of Angiotensin I converting enzyme.
Measurement: Ki = 18 nM (pChEMBL 7.75)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 435.61, ALogP 4.98, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): O=C(c1cccc(CN2CCN(c3ccccc3C(F)(F)F)CC2)c1)N1CCCCC1
InChIKey: RPXWZKCAHYGWQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor by the displacement of [125I]deltorphin
Measurement: IC50 > 10000 nM (pChEMBL 5)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 465.64, ALogP 6, HBA 3, HBD 1, PSA 56.13, QED 0.37
Compound (SMILES): N#Cc1ccc2c(c1)CCC2C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BPQNVNSPWLYVKD-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of Angiotensin I converting enzyme.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of Angiotensin I converting enzyme.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 484.62, ALogP 5.22, HBA 3, HBD 4, PSA 82.19, QED 0.26
Compound (SMILES): CN1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1
InChIKey: PICQQMGTBBGDGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of Angiotensin I converting enzyme.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of Angiotensin I converting enzyme.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor by the displacement of [125I]deltorphin
Measurement: IC50 > 10000 nM (pChEMBL 5)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 534.72, ALogP 5.47, HBA 5, HBD 1, PSA 75.71, QED 0.25
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2cccnc2)C(=O)Nc2ccccc2)CC1
InChIKey: AIUZDSNPOMYIIA-AWRGLXIESA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 441.6, ALogP 3.64, HBA 5, HBD 3, PSA 80.32, QED 0.52
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCc2cc(Br)ccc21
InChIKey: STCPANYJWPVHTG-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of Angiotensin I converting enzyme.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 363.51, ALogP 3.63, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCc2cc(O)ccc21
InChIKey: ZQUSUQSQDVHXNQ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of Angiotensin I converting enzyme.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 18 nM (pChEMBL 7.75)
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of Angiotensin I converting enzyme.
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 487.42, ALogP 4.32, HBA 3, HBD 4, PSA 82.19, QED 0.38
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 5 mM potassium phosphate and 50 mM HEPES buffer
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
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 inhibition of PNMT (Phenylethanolamine N-Methyltransferase).
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
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: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
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: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of Angiotensin I converting enzyme.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
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: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
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: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 926 nM (pChEMBL 6.03000020980835)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
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: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 470.66, ALogP 6.14, HBA 3, HBD 1, PSA 41.57, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)C(C(CS)C(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)CC2
InChIKey: HIBPIVPWRILCNY-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of Angiotensin I converting enzyme.
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: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 484.66, ALogP 4.65, HBA 5, HBD 3, PSA 76.66, QED 0.41
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 5 mM potassium phosphate and 50 mM HEPES buffer
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
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 TEM derived from Staphylococcus aureus
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
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: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 454.64, ALogP 3.93, HBA 4, HBD 3, PSA 67.43, QED 0.48
Compound (SMILES): COc1ccc2c(c1)CCC2C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: YJSMEONIEBYZRH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of Angiotensin I converting enzyme.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(Cl)cc12
InChIKey: IFNDLWHUYFSXBK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 397.95, ALogP 4.29, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3=O)c2)CC1
InChIKey: NBXLYJYHAMUDKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 435.57, ALogP 3.95, HBA 5, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): COc1ccc(OC)c(NCc2c[nH]c3nc(N)nc(O)c23)c1
InChIKey: FCUFYNIKWJPINF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full length ARTD1 using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
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), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver 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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 397.95, ALogP 4.29, HBA 3, HBD 0, PSA 26.79, QED 0.77
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: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 568 nM (pChEMBL 6.25)
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: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
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: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 4474 nM (pChEMBL 5.349999904632568)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 464.65, ALogP 4.01, HBA 5, HBD 1, PSA 48.05, QED 0.61
Compound (SMILES): CC(=O)N(C)C(=O)c1cccc(CN2CCN(c3ccccc3OC(C)C)CC2)c1
InChIKey: RWVQUVBBIKOANZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
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: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
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: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
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: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
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: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of Angiotensin I converting enzyme.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
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: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 446.64, ALogP 4.31, HBA 5, HBD 3, PSA 67.43, QED 0.5
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCOCC3)c2)CC1
InChIKey: SOFGPUJNPHENOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 224.26, ALogP 3.28, HBA 1, HBD 2, PSA 44.89, QED 0.65
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of Angiotensin I converting enzyme.
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of Angiotensin I converting enzyme.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 451.59, ALogP 3.62, HBA 4, HBD 4, PSA 85.43, QED 0.39
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC)CC1
InChIKey: HTMXRXXRXZBGOT-ABSDTBQOSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 378.54, ALogP 2.36, HBA 4, HBD 3, PSA 67.43, QED 0.61
Compound (SMILES): COc1cc(NCc2c[nH]c3nc(N)nc(O)c23)cc(OC)c1OC
InChIKey: DYQIZZCCBZKMML-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver 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): Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CC2
InChIKey: DWUAAOIZQFTYQP-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21555
Assay: The compound was tested for the binding affinity against NPY1 (Neuropeptide Y receptor type 1)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.51, ALogP 4.23, HBA 6, HBD 2, PSA 87.46, QED 0.43
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 low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 292.38, ALogP 3.65, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: QHKXZDFWYMKYHX-UWDQQESISA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 524.61, ALogP 5.15, HBA 5, HBD 3, PSA 76.66, QED 0.38
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(N(C)C)cc2)CC1
InChIKey: PNQCADZPOYCSOB-NLJOTIRTSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 483.68, ALogP 4.31, HBA 5, HBD 3, PSA 70.67, QED 0.44
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCc4ccccc43)c2)CC1
InChIKey: CBLUNKVNKSMVMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 455.6, ALogP 5, HBA 4, HBD 0, PSA 36.02, QED 0.52
Compound (SMILES): NC(=O)c1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: DKQSFOJXTNEPGS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.44, ALogP 2.37, HBA 3, HBD 1, PSA 83.71, QED 0.89
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: SBGARRIJYRXRBJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.42, ALogP 3.18, HBA 4, HBD 0, PSA 83.76, QED 0.61
Compound (SMILES): Nc1ccc2nc3c(c(N)c2c1)CCCC3
InChIKey: QJJKZOSVUGJCLY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 213.28, ALogP 2.28, HBA 3, HBD 2, PSA 64.93, QED 0.66
Compound (SMILES): COc1ccc2c(N)c3c(nc2c1)CCCC3
InChIKey: GCTSJRRFEWSVAJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 228.29, ALogP 2.7, HBA 3, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(I)cc1
InChIKey: DAGJHZONMYFRMK-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 523.4, ALogP 3.35, HBA 5, HBD 3, PSA 91.32, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: FYIDHFRPPMSWNW-FLVLSHQESA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 327.81, ALogP 3.24, HBA 2, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: CSVPVXZWSSCWON-KRWDZBQOSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 329.83, ALogP 3.15, HBA 2, HBD 1, PSA 46.17, QED 0.76
Compound (SMILES): O=C1Cc2c(cccc2OCCNCc2ccccc2)N1
InChIKey: CVWQKEFTSSJDLS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D3 in CHO cell membranes
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 282.34, ALogP 2.35, HBA 3, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OC)c(Cl)c1
InChIKey: AWIVWBRKOUQKEI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibitory concentration against Angiotensin II receptor type 2 with [125I]-[Sar1,Ile8]Ang II
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 576.12, ALogP 5.77, HBA 8, HBD 1, PSA 116.59, QED 0.22
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CN2
InChIKey: OFRVVOZORYSDMF-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 270.33, ALogP 2.35, HBA 4, HBD 3, PSA 53.52, QED 0.75
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2
InChIKey: DYWYWIOQKKRAST-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 271.32, ALogP 2.32, HBA 4, HBD 2, PSA 50.72, QED 0.9
Compound (SMILES): Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccc(I)cc3)cc2)cn1
InChIKey: CJYLMYWVSLAUFF-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 568.44, ALogP 2.64, HBA 7, HBD 4, PSA 126.57, QED 0.21
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1)c1ccc(I)cc1
InChIKey: JKCIKWIXDFDPQX-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 553.42, ALogP 3.06, HBA 6, HBD 3, PSA 100.55, QED 0.25
Compound (SMILES): CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CCC2
InChIKey: QFMUIHJMDMGJAY-UNMCSNQZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 417.93, ALogP 3.85, HBA 5, HBD 2, PSA 67.79, QED 0.5
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: QICZZHYHFUWNOS-WRALFONMSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 475.05, ALogP 4.9, HBA 4, HBD 3, PSA 67.43, QED 0.45
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)Nc3ccc(F)cc3)c2)CC1
InChIKey: OMZXMEGRZKDGGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.55, ALogP 5.19, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2c[nH]c3nc(N)nc(O)c23)c1
InChIKey: ICYHWLGVKBLKBO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 329.36, ALogP 1.9, HBA 7, HBD 3, PSA 109.52, QED 0.66
Compound (SMILES): O=C1Cc2c(OCCNCc3cccs3)ccc(F)c2N1
InChIKey: JRUPYTLRKHUREA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 306.36, ALogP 2.55, HBA 4, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): O=C1Cc2c(OCCNCc3cccc(-c4ccccc4)c3)ccc(F)c2N1
InChIKey: SUNPULXJCJNRPQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 3.92 nM (pChEMBL 8.40999984741211)
Descriptors: MW 376.43, ALogP 4.16, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: SBJQLCPBPIRNBV-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 368.86, ALogP 3.92, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: XAYVDLPTLRMFNY-INIZCTEOSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.8, ALogP 2.76, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)CCl)c1ccccc1
InChIKey: CIHKEEALDXBGPE-HNNXBMFYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 301.77, ALogP 2.84, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): COc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: VYUJEBMBEWTQDD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.44, ALogP 3.28, HBA 3, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: VRJCMPOFDHVQQI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 413.31, ALogP 4.03, HBA 2, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: JYBCTNZEOLJGAZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.41, ALogP 3.41, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): COc1cc(N(C)Cc2c[nH]c3nc(N)nc(O)c23)cc(OC)c1OC
InChIKey: SYEFVJGLOMHTOL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.39, ALogP 1.91, HBA 8, HBD 3, PSA 118.75, QED 0.61
Compound (SMILES): O=C1Cc2c(OCCNCc3ccc(-c4ccccc4)cc3)ccc(F)c2N1
InChIKey: PLXCESBDIJXCGL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 376.43, ALogP 4.16, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): O=C1Cc2c(OCCNCc3ccccc3)ccc(F)c2N1
InChIKey: OSMFCZGZJMRMAV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 300.33, ALogP 2.49, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): c1ccc2c(c1)COC21CCNCC1
InChIKey: BYOIMOJOKVUNTP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor type 2 in whole rat brain homogenates except cerebellum using radioligand ([3H]DTG) binding assay.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 189.26, ALogP 1.8, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: RDWAPDPFQGDCTQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.86, ALogP 3.92, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CC(Cc1c[nH]c2ccc(F)cc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)OCc1ccccc1)c1ccccc1
InChIKey: YJPOMYQXJAUYRF-AFZAWMLNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor in the mouse cerebral cortex
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 722.86, ALogP 6.66, HBA 6, HBD 4, PSA 138.62, QED 0.11
Compound (SMILES): COc1ccccc1CCC(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: DYRDLGSOGTZXBW-KRWDZBQOSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 359.85, ALogP 3.16, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): O=C(c1ccccc1Cl)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: FLZFAAGAFALZLY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V2 receptor)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.86, ALogP 3.92, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): COc1cccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)c1
InChIKey: UYUNLVQVIOTTRZ-SFHVURJKSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 359.85, ALogP 3.16, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): COc1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: LKABSTSSAOAMPA-SFHVURJKSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 359.85, ALogP 3.16, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): CC(C)c1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: UKJZJVXQQWGKEN-FQEVSTJZSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 371.91, ALogP 4.28, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FAGRIRVULCVADH-IZVAWUQISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 871.39, ALogP 4, HBA 8, HBD 9, PSA 266.7, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1cc2cc(O)ccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ACWHYMXOCYJYPG-IZVAWUQISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 852.95, ALogP 3.05, HBA 9, HBD 10, PSA 286.93, QED 0.05
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IEAOMUBPJVXBAO-ZXLOHXMUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 934.04, ALogP 2.78, HBA 11, HBD 8, PSA 305.72, QED 0.03
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c1ccc(Cl)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NGZDIVOPWAXHJL-ZXLOHXMUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 872.42, ALogP 4.26, HBA 8, HBD 7, PSA 242.12, QED 0.05
Compound (SMILES): COc1cc(OC)cc(N(C)Cc2c[nH]c3nc(N)nc(O)c23)c1
InChIKey: OCXYEJHNXDBUPU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 329.36, ALogP 1.9, HBA 7, HBD 3, PSA 109.52, QED 0.66
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: LGYKPDHARJMLQN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against human Cholecystokinin type B receptor by displacement of [125I]CCK-8
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 587.68, ALogP 5.88, HBA 5, HBD 1, PSA 98.84, QED 0.23
Compound (SMILES): CCN1CCC2(CC1)OCc1ccccc12
InChIKey: AFLMEDLZIJGAKF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor type 2 in whole rat brain homogenates except cerebellum using radioligand ([3H]DTG) binding assay.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 217.31, ALogP 2.53, HBA 2, HBD 0, PSA 12.47, QED 0.72