lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](Cc1ccccc1)[C@H](O)C(=O)NCCC(=O)O
InChIKey: MZXYZGMKLPCJRH-JQWIXIFHSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity against Leukotriene A4 hydrolase from human leukocytes
Measurement: IC50 ~ 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 266.3, ALogP -0.49, HBA 4, HBD 4, PSA 112.65, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccccc3Nc3ccccc32)cc1
InChIKey: WAEMSRXKPZPDLP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 433.51, ALogP 6.15, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): Nc1c(Br)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIKey: YAHPNJWQRCEXRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 540.18, ALogP 0.94, HBA 8, HBD 3, PSA 158.13, QED 0.38
Compound (SMILES): CCCOc1ccc2c(c1)c(-c1ccc(OC)cc1)c(C(=O)O)n2Cc1ccc2nsnc2c1
InChIKey: KCENERNSZZQRRU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membrane Endothelin B receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 473.55, ALogP 5.86, HBA 7, HBD 1, PSA 86.47, QED 0.3
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Compound was evaluated for the Adenosine A1 receptor agonist potency.
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: ALXUQOFCHVUEPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 230.25, ALogP 0.23, HBA 4, HBD 2, PSA 98.49, QED 0.78
Compound (SMILES): NS(=O)(=O)Oc1ccc(Oc2ccccc2)cc1
InChIKey: YDQXRZYWJFOWEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 265.29, ALogP 2.06, HBA 4, HBD 1, PSA 78.62, QED 0.92
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccccc1C(F)(F)F
InChIKey: LXYUKGUIACRHIW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor of rat kidney medulla.
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 475.47, ALogP 5.97, HBA 3, HBD 1, PSA 54.34, QED 0.4
Compound (SMILES): N[C@H](Cc1ccccc1)[C@H](O)C(=O)NCCC(=O)O
InChIKey: MZXYZGMKLPCJRH-PWSUYJOCSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity against Leukotriene A4 hydrolase from human leukocytes
Measurement: IC50 ~ 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP -0.49, HBA 4, HBD 4, PSA 112.65, QED 0.53
Compound (SMILES): Nc1c(Br)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIKey: FOUMLJPHHOLTNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 493.18, ALogP 1.09, HBA 8, HBD 3, PSA 158.13, QED 0.54
Compound (SMILES): Nc1c(Cl)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIKey: PUGUGQZVQLLOFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 448.73, ALogP 0.98, HBA 8, HBD 3, PSA 158.13, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: YTHYXJIVXIFMCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 232.24, ALogP 0.43, HBA 3, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIKey: XSBASBOWWXNYNW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor of rat kidney medulla.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 421.5, ALogP 5.26, HBA 3, HBD 1, PSA 54.34, QED 0.49
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCc3cccn3-c3ccccc32)cc1
InChIKey: IFGVBYDQWGVPMA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 421.5, ALogP 5.24, HBA 3, HBD 1, PSA 54.34, QED 0.49
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3-c3ccccc32)cc1
InChIKey: ROEZAMGLCIOQIZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 407.47, ALogP 5.2, HBA 3, HBD 1, PSA 54.34, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)C2(CCCCC2)C(=O)N3)[nH]1
InChIKey: WOOGDOFSBFHNTB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity measures the ability to induce alkaline phosphatase in T47D human breast cancer cell line
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 291.35, ALogP 3.71, HBA 2, HBD 2, PSA 68.68, QED 0.84
Compound (SMILES): O=C1Nc2ccc(-c3ccc([N+](=O)[O-])[nH]3)cc2C12CCCCC2
InChIKey: OMOOEAGSSPUSMM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity measures the ability to induce alkaline phosphatase in T47D human breast cancer cell line
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.34, ALogP 3.74, HBA 3, HBD 2, PSA 88.03, QED 0.65
Compound (SMILES): Nc1c(Cl)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIKey: KSIKWQAAQUDISH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 495.73, ALogP 0.83, HBA 8, HBD 3, PSA 158.13, QED 0.42
Compound (SMILES): Cc1c(F)cccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIKey: FKPSXZYDHTYIDN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor of rat kidney medulla.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.49, ALogP 5.4, HBA 3, HBD 1, PSA 54.34, QED 0.46
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccc(F)cc1Cl
InChIKey: KXIIKZWYFOMDJV-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor expressed in murine fibroblast cell line (LV2) membranes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.91, ALogP 5.74, HBA 3, HBD 1, PSA 54.34, QED 0.42
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(-c2ccc(OCc3nccs3)cc2)cc1
InChIKey: PYSVMZGECWVLOT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 588.51, ALogP 5.4, HBA 7, HBD 2, PSA 108.83, QED 0.21
Compound (SMILES): C=C[C@@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCC
InChIKey: QWCNQXNAFCBLLV-YWALDVPYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 260.38, ALogP 2.82, HBA 2, HBD 2, PSA 40.46, QED 0.4
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(F)ccc2[nH]1
InChIKey: IMCPEGAWOYJDMH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 463.38, ALogP 4.95, HBA 3, HBD 2, PSA 51.37, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(N(C)C)cc2C(=O)NO)cc1
InChIKey: WYWAKLNLTJVWAB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 470.55, ALogP 2.98, HBA 7, HBD 2, PSA 112.07, QED 0.38
Compound (SMILES): C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: PXFUDSMGEYRNNC-LURJTMIESA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51574
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT1-expressing LLC-PK1 cells
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 209.21, ALogP 0.88, HBA 4, HBD 2, PSA 98.26, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccc4c(c3)OCO4)c3c2oc2ccccc23)cc1
InChIKey: OMGOSUSSSZSHGY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membrane Endothelin B receptor
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 469.45, ALogP 4.9, HBA 7, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): Nc1ccc2c(c1)-c1c(cccc1C(=O)NCCCCN1CCN(c3cccc(Cl)c3Cl)CC1)C2
InChIKey: PEMDADNXFPDJPI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 509.48, ALogP 5.48, HBA 4, HBD 2, PSA 61.6, QED 0.26
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(-c2ccc(OCc3ccsc3)cc2)cc1
InChIKey: MLRVULAXCZJAAN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 587.52, ALogP 6.01, HBA 6, HBD 2, PSA 95.94, QED 0.19
Compound (SMILES): CCCCc1nc2c(C)c(N(CCCC)C(=O)c3ccccc3)cnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MUVSJTOXNTYMCI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from AT2 receptor in rat midbrain membranes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 598.76, ALogP 7.42, HBA 7, HBD 1, PSA 105.48, QED 0.16
Compound (SMILES): CCCCc1nc2c(C)c(NC(=O)N(c3ccccc3)c3ccccc3)cnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BWWJBFAYIYJQAS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from AT2 receptor in rat midbrain membranes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 633.76, ALogP 8.35, HBA 7, HBD 2, PSA 117.51, QED 0.16
Compound (SMILES): Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIKey: YMECUEKBIBTNRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 479.28, ALogP 0.31, HBA 8, HBD 3, PSA 158.13, QED 0.42
Compound (SMILES): NS(=O)(=O)O
InChIKey: IIACRCGMVDHOTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human recombinant CA6 by stopped-flow CO2 hydration assay
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 97.09, ALogP -1.25, HBA 2, HBD 2, PSA 80.39, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIKey: BMWYPIWSQSWTKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 503.33, ALogP 0.55, HBA 8, HBD 3, PSA 161.21, QED 0.5
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3[nH]ccc3C#N)cc21
InChIKey: BQFWGCXTZMWESZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity measures the ability to induce alkaline phosphatase in T47D human breast cancer cell line
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 267.29, ALogP 3.35, HBA 3, HBD 2, PSA 77.91, QED 0.83
Compound (SMILES): O=C(O)CN1C[C@H](c2ccccc2)SC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
InChIKey: COPXAAZKNJHNPD-GBESFXJTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of angiotensin converting enzyme isolated from rat lung.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 444.58, ALogP 2.41, HBA 5, HBD 3, PSA 86.71, QED 0.57
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CSC[C@H]1c1ccccc1
InChIKey: ZVXOVHYLULMGIL-FHWLQOOXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of angiotensin converting enzyme isolated from rat lung.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 444.58, ALogP 2.41, HBA 5, HBD 3, PSA 86.71, QED 0.57
Compound (SMILES): O=C(O)CN1CCSC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
InChIKey: OVIISAOAYTWTQW-STQMWFEESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of angiotensin converting enzyme isolated from rat lung.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 368.48, ALogP 0.67, HBA 5, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): Nc1c(Cl)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: DGNUOTXXMYEVBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 404.28, ALogP 0.88, HBA 8, HBD 3, PSA 158.13, QED 0.64
Compound (SMILES): Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIKey: KHBWKBINDOFBGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 432.28, ALogP 0.47, HBA 8, HBD 3, PSA 158.13, QED 0.59
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c(C)c(NC(=O)CCCC)cnc32)cc1
InChIKey: NQLVWYUXAWQXCF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from AT2 receptor in rat midbrain membranes
Measurement: IC50 = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 619.79, ALogP 6.75, HBA 8, HBD 2, PSA 132.28, QED 0.15
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCN1CCC(c2ccccc2)CC1
InChIKey: RCILDDKJWKDONY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma opioid receptor type 2 in guinea pig brain homogenate with 4 nM [3H]-(+)-DTG
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 439.56, ALogP 4.36, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1
InChIKey: WKTQKJFJPJOVNX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 547.47, ALogP 5.79, HBA 5, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): CN(CC(CCN1CCC(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: RBCQFSWWMJWSAU-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand
Measurement: IC50 < 7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 495.49, ALogP 7.12, HBA 2, HBD 0, PSA 23.55, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C(C#N)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: QDDPQJCCXUPHKY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 452.62, ALogP 5.18, HBA 5, HBD 0, PSA 70.4, QED 0.6
Compound (SMILES): CCCC(=O)Nc1c(C)nc2c(nc(CCC)n2Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)CCC3CCCC3)cc2)c1C
InChIKey: QIFLIBIMGFOKBT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from AT2 receptor in rat midbrain membranes
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 643.85, ALogP 7.23, HBA 7, HBD 2, PSA 123.05, QED 0.16
Compound (SMILES): CCCCC(=O)Nc1cc2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)CCC4CCCC4)cc3)c2nc1C
InChIKey: ATGXSSDWXHYYIZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from AT2 receptor in rat midbrain membranes
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 657.88, ALogP 7.7, HBA 7, HBD 2, PSA 123.05, QED 0.14
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)c1nc2ccccc2s1)C3)N(C)C(C)=O
InChIKey: HVOVPWXTIYQJLM-ISVXYFABSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Compound was tested for its inhibition against Caspase-3
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 647.75, ALogP 2.72, HBA 8, HBD 3, PSA 166.08, QED 0.27
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccc(Cl)cc1Cl
InChIKey: QJUIBLKMWVDTSN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor expressed in murine fibroblast cell line (LV2) membranes
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 476.36, ALogP 6.26, HBA 3, HBD 1, PSA 54.34, QED 0.38
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1cccc(Cl)c1Cl
InChIKey: VSWXVCQKGPRJIB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 476.36, ALogP 6.26, HBA 3, HBD 1, PSA 54.34, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: VGGGPCQERPFHOB-IHRRRGAJSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Compound was evaluated for the inhibition of Leucine aminopeptidase and the inhibition constant was determined after preincubating the enzyme and inhibitor
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): COc1ccc([S+]([O-])c2ccc(C(C#N)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: BFELQLHLUNQIHL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.61, ALogP 4.38, HBA 5, HBD 0, PSA 62.56, QED 0.63
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1
InChIKey: WGGMBWMYJSVPSG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]dexamethasone from human mineralocorticoid receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 380.51, ALogP 4.57, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): COc1cccc(N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)O)c1
InChIKey: GMXTVNCMABOSEI-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 504.58, ALogP 4.16, HBA 6, HBD 2, PSA 97.33, QED 0.43
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccccn2)C(=O)O)cc1
InChIKey: SCAJVSZKETYPPT-SFTDATJTSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 475.55, ALogP 3.55, HBA 6, HBD 2, PSA 100.99, QED 0.49
Compound (SMILES): CCSc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: UKLQAJUWDDRARX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition against ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 386.49, ALogP 4.49, HBA 5, HBD 0, PSA 64.35, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)c1C
InChIKey: QGOKJKVNYIGYAR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 435.53, ALogP 5.57, HBA 3, HBD 1, PSA 54.34, QED 0.46
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccccc1Br
InChIKey: GDZIUPSVNFJQPJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 486.37, ALogP 5.71, HBA 3, HBD 1, PSA 54.34, QED 0.4
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: URKVBEKZCMUTQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards rat forebrain cannabinoid receptor 1 using [3H]CP-55940
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 382.51, ALogP 5.51, HBA 3, HBD 0, PSA 25.24, QED 0.43
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cncc3ccccc23)C(=O)O)cc1
InChIKey: VVWWYYCPGHVEKY-DQEYMECFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 525.61, ALogP 4.7, HBA 6, HBD 2, PSA 100.99, QED 0.33
Compound (SMILES): COc1cccc(OC)c1-c1ccc(CC(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: UWDSAWYVWRSKPP-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 538.62, ALogP 3.34, HBA 6, HBD 2, PSA 122.24, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)NC[C@@H]2CN=C(c3ccc(F)cc3)c3ccc(C)cc3N2C)cc1
InChIKey: RWJNKNFUNQGDEQ-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.51, ALogP 4.53, HBA 3, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): Cc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: XHLMYDVGYNUWBV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition against ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 340.4, ALogP 3.69, HBA 4, HBD 0, PSA 64.35, QED 0.73
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccc4nsnc4c3)c3c2oc2ccccc23)cc1
InChIKey: WKNBOESFXYFZBY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membrane Endothelin B receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 483.51, ALogP 5.17, HBA 8, HBD 1, PSA 107.45, QED 0.36
Compound (SMILES): CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1
InChIKey: QOTBQNVNUBKJMS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 228.25, ALogP 2.98, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIKey: YAFQVGKLSDATNJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 439.49, ALogP 5.4, HBA 3, HBD 1, PSA 54.34, QED 0.46
Compound (SMILES): CC(C)Sc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: AHJYHOHEXCMRCC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibition against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.52, ALogP 4.88, HBA 5, HBD 0, PSA 64.35, QED 0.57
Compound (SMILES): O=C(O)CN1C[C@@H](c2ccccc2)SC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
InChIKey: COPXAAZKNJHNPD-FHWLQOOXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of angiotensin converting enzyme isolated from rat lung.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.58, ALogP 2.41, HBA 5, HBD 3, PSA 86.71, QED 0.57
Compound (SMILES): O=C(O)CN1CSCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
InChIKey: MOGIIFUJUNBTAR-STQMWFEESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of angiotensin converting enzyme isolated from rat lung.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 368.48, ALogP 1.02, HBA 5, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIKey: WUCDOXDCHOCLCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 461.29, ALogP 0.17, HBA 8, HBD 3, PSA 158.13, QED 0.43
Compound (SMILES): Nc1c(I)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIKey: GZOGYGSYSRTUBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 587.18, ALogP 0.78, HBA 8, HBD 3, PSA 158.13, QED 0.35
Compound (SMILES): COc1cc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4nsnc4c3)c2cc1OC
InChIKey: WBPPFODALXOLOK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membrane Endothelin A receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 489.51, ALogP 4.81, HBA 9, HBD 1, PSA 104.93, QED 0.36
Compound (SMILES): CN1CCC2(CC1)OC(C)(c1ccccc1)CC2=O.O=C(O)/C=C/C(=O)O
InChIKey: VIBYZCAGMPNSPR-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 259.35, ALogP 2.36, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cncnc2)C(=O)O)cc1
InChIKey: VVKWSNOGZODKEQ-SFTDATJTSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 476.53, ALogP 2.94, HBA 7, HBD 2, PSA 113.88, QED 0.48
Compound (SMILES): COc1cc2ccc(=O)oc2cc1O
InChIKey: RODXRVNMMDRFIK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of 15LOX in rabbit reticulocytes by EIA assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccccc1Cl
InChIKey: UMCJOYNETNUIDU-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from vasopressin V2 receptor of rat kidney medulla.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 441.92, ALogP 5.6, HBA 3, HBD 1, PSA 54.34, QED 0.45
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccccc3Sc3ccccc32)cc1
InChIKey: JCRLOZFHVRTAAW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 450.56, ALogP 6.56, HBA 3, HBD 1, PSA 49.41, QED 0.38
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIKey: HUUUZIMXRBOXTG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 432.52, ALogP 6.32, HBA 2, HBD 1, PSA 49.41, QED 0.41
Compound (SMILES): COC1=CC(=O)c2nc(Cl)ccc2C1=O
InChIKey: FJEPCSBUTWZVLD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 4465 nM (pChEMBL 5.349999904632568)
Descriptors: MW 223.62, ALogP 1.64, HBA 4, HBD 0, PSA 56.26, QED 0.68
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccc(-c4ccccc4)cc3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIKey: RRRMTTFOHGYQIH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.63, ALogP 5.76, HBA 5, HBD 0, PSA 53.73, QED 0.35
Compound (SMILES): CN1C(=O)c2[nH]c(Cc3ccc(-c4ccccc4)cc3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: XQDZFNLOOHEVAZ-MOPGFXCFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 397.48, ALogP 3.85, HBA 4, HBD 1, PSA 64.59, QED 0.73
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CS[C@H]1c1ccccc1
InChIKey: WPBIKWVRPXPANA-FIKGOQFSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of angiotensin converting enzyme isolated from rat lung.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 430.55, ALogP 2.37, HBA 5, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): O=C(O)CN1C(=O)[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)CS[C@@H]1c1ccccc1
InChIKey: ZRXYQWSANXCOEH-JBYIUTFZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of angiotensin converting enzyme isolated from rat lung.
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 444.58, ALogP 2.62, HBA 5, HBD 3, PSA 86.71, QED 0.55
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIKey: NOYGCWVGNBCIJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 414.29, ALogP 0.33, HBA 8, HBD 3, PSA 158.13, QED 0.61
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: CYGCWJCVIJAEOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 369.84, ALogP 0.22, HBA 8, HBD 3, PSA 158.13, QED 0.65
Compound (SMILES): CCCCCN(C(=O)c1ccccc1)c1ccc2nc(CCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(=O)c2c1
InChIKey: JQXJNTQZCWEHKS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rat adrenal membrane
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 611.75, ALogP 7.08, HBA 7, HBD 1, PSA 109.66, QED 0.15
Compound (SMILES): CC(=O)Nc1ccc(S(N)(=O)=O)cc1I
InChIKey: GCRIGMNGJAFESW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 340.14, ALogP 0.9, HBA 3, HBD 2, PSA 89.26, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: KEWVRXYADHXOPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 293.14, ALogP 1.05, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CC12CCC3C4CCC=CC4=CC(=O)C3C1CCC2=O
InChIKey: AMNWQOATBFQMRP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 270.37, ALogP 3.47, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CC12CCC3C(C(=O)C=C4C=CCCC43C=O)C1CCC2=O
InChIKey: IMIRMQOMASATMY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 298.38, ALogP 3.04, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): CC12CCC3C(C(=O)C=C4C=CCCC43CO)C1CCC2=O
InChIKey: ARFAFOAPBXHFTC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 300.4, ALogP 2.84, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(-c2occ(Cl)c(=O)c2-c2ccc(-c3ccccc3)c(F)c2)cc1
InChIKey: OELXTFZGBQAOSJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration for Cyclooxygenase-2 (Prostaglandin G/H synthase 2) in human whole blood
Measurement: IC50 = 87902.25 nM (pChEMBL 4.059999942779541)
Descriptors: MW 454.91, ALogP 5.84, HBA 4, HBD 0, PSA 64.35, QED 0.39
Compound (SMILES): CCC(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
InChIKey: BIXWNJAOOLPDOM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1 in human whole blood
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.43, ALogP 2.95, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](S)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: CJBSSFSBUKZFOW-RDBSUJKOSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibitory activity against Leucine aminopeptidase
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 324.45, ALogP 1.47, HBA 4, HBD 4, PSA 92.42, QED 0.54
Compound (SMILES): CCCCC(=O)Nc1cnc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCC2CCCC2)cc1
InChIKey: SBCLYODXVYFHEI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from AT2 receptor in rat midbrain membranes
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 643.85, ALogP 7.39, HBA 7, HBD 2, PSA 123.05, QED 0.14
Compound (SMILES): CCCCCC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3cc(NC(=O)CCCC)cnc32)cc1
InChIKey: ZZIGSQGRLNYKIK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from AT2 receptor in rat midbrain membranes
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 617.82, ALogP 7, HBA 7, HBD 2, PSA 123.05, QED 0.13
Compound (SMILES): CC12CCC3C(C(=O)C=C4CCCCC43C=O)C1CCC2=O
InChIKey: LHDMACWWIQYSTK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 300.4, ALogP 3.27, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): CC12CCC=CC1=CCC1C2CCC2(C)C1CC[C@@H]2O
InChIKey: UDTLPVXKKHGQBG-YDJBNQETSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 272.43, ALogP 4.48, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): CN1C(=O)c2c(nc(C#Cc3ccccc3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: DUZKWFCLZGVRJK-RTWAWAEBSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.5, ALogP 3.51, HBA 5, HBD 0, PSA 53.73, QED 0.6
Compound (SMILES): CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
InChIKey: DDNCQMVWWZOMLN-IRLDBZIGSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): CN1C(=O)c2[nH]c(C(F)(F)F)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: BIVSOFGGIUHZPW-RITPCOANSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 299.26, ALogP 1.61, HBA 4, HBD 1, PSA 64.59, QED 0.79
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(Cl)c3c2C1
InChIKey: AXWVKOPRBOVXMC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of the radioligand [3H]spiperone from D2 receptor
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 304.87, ALogP 4.8, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CC1(C)OC(=O)C(OC2CCC2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: FEOYFLSIRFBESM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1 in human whole blood
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 336.41, ALogP 2.71, HBA 5, HBD 0, PSA 69.67, QED 0.79
Compound (SMILES): CC1(C)OC(=O)C(OC2CCCC2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: QCQWGGMDTWVKQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1 in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.44, ALogP 3.1, HBA 5, HBD 0, PSA 69.67, QED 0.78
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)OC1O[C@@H]2COS(N)(=O)=O
InChIKey: QJGSPKFACUOMJQ-CYNREMDZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 339.37, ALogP -0.4, HBA 8, HBD 1, PSA 115.54, QED 0.74
Compound (SMILES): CC12CCC3C(CC=C4C=CCCC43C)C1CCC2=O
InChIKey: NINLAYUXSUKKHW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 270.42, ALogP 4.68, HBA 1, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): CC(=O)NN[C@H]1CSSSSC[C@@H]2NC(=O)[C@@H]3CSSSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H]4CSSSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CSSSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc5c[nH]cn5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC2=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N4
InChIKey: MYQDHXIMPMJXBQ-MNQAAEEESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Effective concentration against mouse Melanocortin 3 receptor
Measurement: Kd = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 4241.19
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)ONCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: AQZUWHBMAIRHAI-ZVMIYURWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Effective concentration against mouse Melanocortin 3 receptor
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1040.2
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C(C)=O)c3c2C1
InChIKey: VMXHWDJFMZJHSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 312.46, ALogP 4.35, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C#N)c3c2C1
InChIKey: ODCNQSRYNGLVNW-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C#N)c3c2C1
InChIKey: ODCNQSRYNGLVNW-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of the radioligand [3H]spiperone from D2 receptor
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): C/C(O)=C(/C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-JXMROGBWSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): CCC(CC)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
InChIKey: LFRQDTGNFOZLCA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1 in human whole blood
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 352.45, ALogP 3.34, HBA 5, HBD 0, PSA 69.67, QED 0.73
Compound (SMILES): COC(=O)C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1
InChIKey: UMHCDJPSWVFZOX-INIZCTEOSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97629
Assay: Inhibitory concentration against aminopeptidase M
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 313.35, ALogP 1.88, HBA 5, HBD 1, PSA 78.62, QED 0.62
Compound (SMILES): N[C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@H](O)C(=O)OCc1ccccc1
InChIKey: OBQBEAAEAYNFGT-GOTSBHOMSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97629
Assay: Inhibitory concentration against aminopeptidase M
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.47, ALogP 3.24, HBA 5, HBD 2, PSA 81.78, QED 0.55
Compound (SMILES): NS(=O)(=O)Oc1ccc2ccccc2c1
InChIKey: GQQGUUOAPRUTQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 223.25, ALogP 1.42, HBA 3, HBD 1, PSA 69.39, QED 0.84
Compound (SMILES): NS(=O)(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIKey: YZGYKEJWCZUPMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 276.53, ALogP 2.23, HBA 3, HBD 1, PSA 69.39, QED 0.9
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Cl)cc1F
InChIKey: WWKUDAJCCSNRRV-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]dexamethasone from human mineralocorticoid receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.95, ALogP 5.37, HBA 3, HBD 1, PSA 49.41, QED 0.55