lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
InChIKey: GZMLKXHBHQOVMH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 548.59, ALogP 3.65, HBA 8, HBD 0, PSA 78.59, QED 0.32
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1O
InChIKey: PWEZBNRZEHPIIQ-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 357.25, ALogP 2.38, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): CCOc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(N)=O)ccc12
InChIKey: UEHPBBFVUYURNP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 549.61, ALogP 3.35, HBA 8, HBD 2, PSA 138.95, QED 0.34
Compound (SMILES): Cn1cc(C(C(=O)NS(=O)(=O)c2ccccc2C(=O)O)c2ccc3c(c2)OCO3)c2ccc(C(N)=O)cc21
InChIKey: RDFPZCGBCKZXNO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 535.53, ALogP 2.34, HBA 8, HBD 3, PSA 167.02, QED 0.32
Compound (SMILES): CCCOCCCCCCOc1ccc(C(=O)Nc2c(C)cc(C)c3c2OC(C)(C)C3)cc1
InChIKey: VRKDKUGWQZIWGZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 453.62, ALogP 6.64, HBA 4, HBD 1, PSA 56.79, QED 0.37
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)ccc2c1OCCC2=O
InChIKey: DJBINNZKEHJIFK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.56, ALogP 6.16, HBA 4, HBD 1, PSA 64.63, QED 0.42
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: WAFNZAURAWBNDZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Compound was tested for its ability to penetrate the cell wall and inhibit macrophage ACAT in cell culture using murine IC-21 macrophages (MAI)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 393.57, ALogP 6.21, HBA 4, HBD 1, PSA 56.79, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HXEVSMSRSONRKR-SFHVURJKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards cloned neurokinin 1 receptor, based on the displacement of [125I]-labeled substance P
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.44, ALogP 5.73, HBA 4, HBD 1, PSA 55.4, QED 0.36
Compound (SMILES): CSc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)cc1
InChIKey: HRBWNWYAQSUCLJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 536.65, ALogP 4.6, HBA 7, HBD 0, PSA 60.13, QED 0.28
Compound (SMILES): CCC(=O)C1C(C2CCCCC2)CC2CCC1N2C
InChIKey: GYDNCAPWYPWFOL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 263.42, ALogP 3.64, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Nc1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: OVBPIULPVIDEAO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 441.4, ALogP 0.37, HBA 10, HBD 6, PSA 213.54, QED 0.27
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(F)c(F)c1
InChIKey: OPKQQBLRIBYCQU-YWEYNIOJSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 228.15, ALogP 1.52, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)O
InChIKey: TXCGAZHTZHNUAI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.65, ALogP 2.58, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): Cc1c(-c2cccc(Cl)c2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
InChIKey: YGUJDFKDMMOLLH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 525, ALogP 4.53, HBA 6, HBD 0, PSA 60.13, QED 0.32
Compound (SMILES): CCC(=O)C1C(c2ccccc2C)CC2CCC1N2C
InChIKey: ZTUCZFSOPHCNHB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.
Measurement: IC50 = 1287 nM (pChEMBL 5.889999866485596)
Descriptors: MW 271.4, ALogP 3.54, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CCC(=O)C1C(c2cccc3ccccc23)CC2CCC1N2C
InChIKey: VLKNQTSVFKMYMT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.
Measurement: IC50 = 5.34 nM (pChEMBL 8.270000457763672)
Descriptors: MW 307.44, ALogP 4.39, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): N[C@H](C(=O)N1CC[C@@H](F)C1)C1CCCCC1
InChIKey: MSOYZLRUNBBCGC-MNOVXSKESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 228.31, ALogP 1.46, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): N[C@H](C(=O)N1CCCC1)C1CCCCC1
InChIKey: RWNSISJNBAQNTF-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro test for inhibitory activity against human dipeptidyl peptidase IV.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 210.32, ALogP 1.52, HBA 2, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): COc1ccc(OC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: OOAXIFSPTMWLFE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): Cn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccc3c(c2)OCO3)c2ccc(C(N)=O)cc21
InChIKey: WYPXYGWFNRNTHH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 559.52, ALogP 3.66, HBA 7, HBD 2, PSA 129.72, QED 0.37
Compound (SMILES): Cc1c(-c2ccccc2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
InChIKey: GVKQLQJVOANAGO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 490.55, ALogP 3.88, HBA 6, HBD 0, PSA 60.13, QED 0.36
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: SHGYNXXABXGXNI-KGLGIREHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 703.93, ALogP 6.29, HBA 5, HBD 5, PSA 136.21, QED 0.07
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(C)c1O
InChIKey: UMEBCICPUODHSU-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 292.38, ALogP 1.92, HBA 4, HBD 2, PSA 61.8, QED 0.87
Compound (SMILES): COCc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)c1
InChIKey: JBHULFMIYCSOJN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 534.61, ALogP 4.03, HBA 7, HBD 0, PSA 69.36, QED 0.29
Compound (SMILES): COc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)cc1OC
InChIKey: ZWXTXHVKXSLONG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 550.61, ALogP 3.9, HBA 8, HBD 0, PSA 78.59, QED 0.28
Compound (SMILES): C[C@@H](O)CN1CCC[C@@H](C(=O)NC2CC3CCC2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1
InChIKey: HVJYYRXRRUKYEO-JOPYXPHFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonistic activity against Oxytocin receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 571.83, ALogP 3.7, HBA 5, HBD 2, PSA 89.95, QED 0.52
Compound (SMILES): O=C(O)c1ccccc1Nc1cc(Cl)cc(Cl)c1
InChIKey: FNGSQOJHNAYHAT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 282.13, ALogP 4.44, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): N[C@H](C(=O)N1CCC(F)(F)C1)C1CCCCC1
InChIKey: ICOHSUPELKBBLT-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 246.3, ALogP 1.76, HBA 2, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)(C)CCCOc2ccc(Cl)cc2)c2c1CC(C)(C)O2
InChIKey: FYXLVCUUWHWWMW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 429.99, ALogP 6.49, HBA 3, HBD 1, PSA 47.56, QED 0.51
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)(C)CCCc2ccc(CC(C)C)cc2)c2c1CC(C)(C)O2
InChIKey: FEUKTXQHHIGMGQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 435.65, ALogP 7.2, HBA 2, HBD 1, PSA 38.33, QED 0.48
Compound (SMILES): CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](OC)[C@@H](OC)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1
InChIKey: HXDBDPKMZXJNKW-RGLVSVEUSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: In vitro inhibitory activity against Beta glucan synthase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1170.28
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCNC(C)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: YLPLWODRIWJPGJ-VDDYOABDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 737, ALogP 6.63, HBA 5, HBD 5, PSA 136.63, QED 0.06
Compound (SMILES): CCC(=O)C1C(CC)CC2CCC1N2C
InChIKey: PJJUIEUCPSGLBV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 209.33, ALogP 2.47, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): N/C(=C\C(=O)c1ccc(F)c(Cl)c1)C(=O)O
InChIKey: YFJVQTDBPIJZNF-YWEYNIOJSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 243.62, ALogP 1.59, HBA 3, HBD 2, PSA 80.39, QED 0.62
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2cnc3nc(N)nc(N)c3n2)c1
InChIKey: ZDNUKWMRTYMTLS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 341.38, ALogP 1.24, HBA 9, HBD 2, PSA 125.3, QED 0.7
Compound (SMILES): COc1ccc(OC)c(NCc2cnc3nc(N)nc(N)c3n2)c1
InChIKey: KWOLNABVXFXBBU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 327.35, ALogP 1.21, HBA 9, HBD 3, PSA 134.09, QED 0.63
Compound (SMILES): CCc1ccc(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O
InChIKey: YMTZSXGHAFKWEQ-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 306.41, ALogP 2.18, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): COC(=O)C(=N)/C=C(\O)c1cccc(Cl)c1
InChIKey: TWPHVLJCXHVBPF-VMGPJTKCSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 239.66, ALogP 2.43, HBA 4, HBD 2, PSA 70.38, QED 0.48
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NC(=O)c2ccc(F)c(F)c2)CC1
InChIKey: UUCMWQOGZNNWGQ-MJFSBKNWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 383.41, ALogP 2.15, HBA 3, HBD 2, PSA 75.43, QED 0.84
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccc(F)c(F)c2)CC1
InChIKey: XQBOWELYOBLTAR-RBOXIYTFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 383.46, ALogP 2.11, HBA 4, HBD 2, PSA 75.43, QED 0.84
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)cccc1OC
InChIKey: XHDCLFMAXFUNGX-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 292.38, ALogP 1.92, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: MRVYFOANPDTYBY-UZAAGFTCSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14573
Assay: Inhibition of Ins(1,3,4,5)P4-PtdIns(3,4,5)P3-specific receptor from Pig cerebellum membrane
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 500.07, ALogP -3.37, HBA 10, HBD 10, PSA 307.5, QED 0.15
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H]1OP(=O)(O)O
InChIKey: MRVYFOANPDTYBY-YORTWTKJSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14573
Assay: Inhibition of Ins(1,3,4,5)P4-PtdIns(3,4,5)P3-specific receptor from Pig cerebellum membrane
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 500.07, ALogP -3.37, HBA 10, HBD 10, PSA 307.5, QED 0.15
Compound (SMILES): C[C@]1(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: CSOHLFCWJIGHSY-HYBKHIPXSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14573
Assay: Inhibition of Ins(1,3,4,5)P4-PtdIns(3,4,5)P3-specific receptor from Pig cerebellum membrane
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 434.12, ALogP -3.09, HBA 9, HBD 9, PSA 260.97, QED 0.19
Compound (SMILES): Cc1cc(C)cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)c1
InChIKey: SCUCGLNZVOAIMC-NRFANRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested against cloned human NK1 receptor by displacement of 125 I -labeled substance P expressed in CHO cells
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 350.46, ALogP 4, HBA 3, HBD 1, PSA 45.33, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C)cc(C)c1
InChIKey: YIHWPQQGVKFHTC-NRFANRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested against cloned human NK1 receptor by displacement of 125 I -labeled substance P expressed in CHO cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 364.45, ALogP 3.58, HBA 3, HBD 2, PSA 71.19, QED 0.66
Compound (SMILES): COCc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)cc1
InChIKey: TUQMGXVTSMZXMC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 534.61, ALogP 4.03, HBA 7, HBD 0, PSA 69.36, QED 0.29
Compound (SMILES): CCOc1c(Br)ccc(OC)c1C(=O)NC[C@@H]1CCCN1CC
InChIKey: UANCYESJBBDKLC-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 385.3, ALogP 3.07, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CCc1ccc(O)c(C(=O)NC[C@@H]2CCCN2CC)c1OC
InChIKey: OQXGPPSRXAKOOA-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 306.41, ALogP 2.18, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)ccc(Br)c1OC
InChIKey: QRMZHEDLUQMLGK-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 357.25, ALogP 2.38, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN(CCCN)C(=O)[C@@H](CCCN)N(CCN)CCN)C(=O)O1
InChIKey: WRLKNYWWAPRBTD-NCDHZQLMSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: In vitro inhibitory activity against Beta glucan synthase
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1791.17
Compound (SMILES): C#CCN(CC1=Nc2c(O)nc(N)nc2NC1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: MHZKPTAKRBROJV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydrofolate reductase derived from Lactobacillus casei
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.47, ALogP 0.45, HBA 10, HBD 6, PSA 203.36, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cccn2C)CC1
InChIKey: UQDFPTKPHQUEMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 342.44, ALogP 1.59, HBA 5, HBD 1, PSA 49.74, QED 0.87
Compound (SMILES): Cc1c(CNc2cccc3ccccc23)cnc2nc(N)nc(N)c12
InChIKey: NKRNRLZUZGBLHL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 330.39, ALogP 3.26, HBA 6, HBD 3, PSA 102.74, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)CC2)cc1
InChIKey: UNHXJQNYRJHGEJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 312.39, ALogP 3.36, HBA 3, HBD 0, PSA 51.21, QED 0.87
Compound (SMILES): CSc1ccc(CC(=O)N2CCN(C(C)=O)CC2CN2CC[C@H](O)C2)cc1
InChIKey: RVMJEGUPDTVYDF-ZVAWYAOSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor of rabbit vas deferens
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 391.54, ALogP 1.08, HBA 5, HBD 1, PSA 64.09, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NC(=O)c2ccc(F)c(F)c2)CC1
InChIKey: MPBOMYAPVHELFL-JDFRZJQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 365.42, ALogP 2.2, HBA 3, HBD 2, PSA 75.43, QED 0.86
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc(OCCCCCCOc3ccc(Cl)cc3)cc2)c2c1CC(C)(C)O2
InChIKey: DTWOCKYJSMUFFN-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 522.09, ALogP 7.94, HBA 4, HBD 1, PSA 56.79, QED 0.26
Compound (SMILES): CCCCCCCCCCOc1ccc(C(=O)Nc2c(C)cc(C)c3c2OC(C)(C)C3)cc1
InChIKey: GNBJGMPVXXXRLO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 451.65, ALogP 7.79, HBA 3, HBD 1, PSA 47.56, QED 0.34
Compound (SMILES): CS/C(=N\CCCCC(NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N1CCOC(CCN)C1)NC#N
InChIKey: YJWJAXTZTQKQNU-NVEBAKFBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 823.07, ALogP 2.55, HBA 11, HBD 5, PSA 211.71, QED 0.04
Compound (SMILES): C/N=C(\S)NCCCCC(NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N1CCOC(CCN)C1
InChIKey: OVKAUXLVRGDPOY-RCIWBYGCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 798.06, ALogP 2.27, HBA 9, HBD 6, PSA 187.92, QED 0.05
Compound (SMILES): C/N=C(\S)NCCCCC(NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1
InChIKey: SXLDCLYSLPCGLH-ZTEYQQFFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 838.13, ALogP 3.19, HBA 9, HBD 6, PSA 187.92, QED 0.05
Compound (SMILES): COc1cc(OC)cc(N(CC(=O)O)C(=O)C(C)CS)c1
InChIKey: UEIBYHJCHPKYFZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 313.38, ALogP 1.69, HBA 5, HBD 2, PSA 76.07, QED 0.75
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCC/N=C(/NC#N)SC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: FJJDFYSCHAQAJU-SAKJEASGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 793.09, ALogP 7.28, HBA 7, HBD 5, PSA 155.71, QED 0.02
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(N)=O)ccc12
InChIKey: XSSAXXJNGRXQCR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETB receptor expressed in CHO cells
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 535.58, ALogP 2.96, HBA 8, HBD 2, PSA 138.95, QED 0.37
Compound (SMILES): COc1ccccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(N)=O)ccc12
InChIKey: BOZMVLDNYMRJIR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 521.55, ALogP 2.65, HBA 8, HBD 2, PSA 138.95, QED 0.38
Compound (SMILES): COc1cccc(C)c1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: LPYIJIDVSVXJAA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.39, ALogP 2.43, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): COc1cccc(C)c1NCc1cnc2nc(N)nc(N)c2n1
InChIKey: CPKKFZVGXIITLW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.35, ALogP 1.51, HBA 8, HBD 3, PSA 124.86, QED 0.66
Compound (SMILES): COc1ccc(C)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: JGJKINSQWJXDJD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 324.39, ALogP 2.43, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): CCOC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2C
InChIKey: VOUOGJPPHPSUFT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: The potency of the [125I]RTI-55 for Dopamine transporter site
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 399.27, ALogP 3.42, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CC(=O)C1C(c2cccc3ccccc23)CC2CCC1N2C
InChIKey: OTVSDBCOHIUIOF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 293.41, ALogP 4, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: RQFCJASXJCIDSX-UUOKFMHZSA-N
Target: Adenosine 5'-monophosphoramidase HINT1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49773
Assay: Binding affinity to full-length human N-terminal His6-tagged Hint1 expressed in Escherichia coli Rosetta 2 pLysS cells by isothermal titration calorimetry
Measurement: Kd = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 363.22, ALogP -2.57, HBA 10, HBD 6, PSA 206.04, QED 0.31
Compound (SMILES): COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C)cc(C)c1
InChIKey: HIAXBDRRMRHHSX-FQEVSTJZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards cloned neurokinin 1 receptor, based on the displacement of [125I]-labeled substance P
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 380.44, ALogP 3.8, HBA 4, HBD 2, PSA 80.42, QED 0.64
Compound (SMILES): CCCOc1ccc(N(CC(=O)O)C(=O)C(C)CS)cc1
InChIKey: UAHZYOHGADKVIC-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 311.4, ALogP 2.46, HBA 4, HBD 2, PSA 66.84, QED 0.72
Compound (SMILES): CCOc1ccc(N(CC(=O)O)C(=O)C(C)CS)cc1
InChIKey: VAELKDXWPWLDIQ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 297.38, ALogP 2.07, HBA 4, HBD 2, PSA 66.84, QED 0.76
Compound (SMILES): COc1cc(N(CC(=O)O)C(=O)C(C)CS)cc(OC)c1OC
InChIKey: CGFHIBZJRVXNSO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 343.4, ALogP 1.7, HBA 6, HBD 2, PSA 85.3, QED 0.7
Compound (SMILES): CN(Cc1coc2nc(N)nc(N)c12)c1ccc2ccccc2c1
InChIKey: SQAZNNGTEFLWEE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase from pneumocystis carinii
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 319.37, ALogP 3.18, HBA 6, HBD 2, PSA 94.2, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2sccc2C)CC1
InChIKey: NYSDVJIUWZYMPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 387.55, ALogP 3.4, HBA 5, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2sccc2C)CC1
InChIKey: YJWJVDHUZUPACF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 359.5, ALogP 2.62, HBA 5, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)Cc2ccsc2)CC1
InChIKey: LYIGZCRGRLAFLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 387.55, ALogP 3.02, HBA 5, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1
InChIKey: HJUAKZYKCANOOZ-OAHLLOKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 414.33, ALogP 2.91, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): COc1cccc(CC(=O)N2CCN(C(C)=O)CC2CN2CC[C@H](O)C2)c1
InChIKey: HVIIWHNRMPBXJH-ZVAWYAOSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor of rabbit vas deferens
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 375.47, ALogP 0.36, HBA 5, HBD 1, PSA 73.32, QED 0.8
Compound (SMILES): CCCCCCCCCCCCOc1ccc(C(=O)Nc2c(C)cc(C)c3c2OC(C)(C)C3)cc1
InChIKey: PLGJAUXLLCERRL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 479.71, ALogP 8.57, HBA 3, HBD 1, PSA 47.56, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)C(=O)CC2)cc1
InChIKey: ZBDNKMRXKULILB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 348.37, ALogP 3.64, HBA 3, HBD 0, PSA 51.21, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: KBDJGOANWVXJGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 344.35, ALogP 1.69, HBA 5, HBD 2, PSA 119.47, QED 0.7
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=O)[C@H](N)CCCN)C(=O)O1
InChIKey: QPXQVOQETWTFFY-FBMJCZFYSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: In vitro inhibitory activity against Beta glucan synthase
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1647.93
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN(CCN)CCN)C(=O)O1
InChIKey: SPAUKKWVAMXTDU-WTHAZEJMSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: In vitro inhibitory activity against Beta glucan synthase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1619.92
Compound (SMILES): COc1ccc(N(CC(=O)O)C(=O)CCS)c(OC)c1
InChIKey: XHIVFCFUQFKFPY-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 299.35, ALogP 1.44, HBA 5, HBD 2, PSA 76.07, QED 0.75
Compound (SMILES): CC(CS)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: GDGPVPYTXHNOSO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 279.36, ALogP 1.59, HBA 3, HBD 2, PSA 57.61, QED 0.83
Compound (SMILES): O=C(O)C1Cc2ccccc2CN1C(=O)CCS
InChIKey: SBTLGJFPUKNYNC-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 265.33, ALogP 1.34, HBA 3, HBD 2, PSA 57.61, QED 0.81
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CNCc3ccccc3OC)c2=O)c1
InChIKey: QUAHGERGEDVAKS-LJQANCHMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 535.59, ALogP 4.68, HBA 7, HBD 1, PSA 74.49, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)Cc2ccsc2)CC1
InChIKey: NKLHSWFTTXYYRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 359.5, ALogP 2.24, HBA 5, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)C2CC3C=CC2C3)CC1
InChIKey: XQGRZJQQNFCESY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 355.48, ALogP 2.15, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C2CC3CCC2C3)CC1.O=C(O)/C=C/C(=O)O
InChIKey: SSAYTGQIXSOAQI-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 385.55, ALogP 3.15, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)C2CC3CCCC3C2)CC1
InChIKey: LVSNRIKAZSXEPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 371.53, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): CC(=O)N1CCN(C(=O)Cc2ccc([S+](C)[O-])cc2)C(CN2CC[C@H](O)C2)C1
InChIKey: ARTQJVJUAAGJGI-PBRZOGGKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor of rabbit vas deferens
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 407.54, ALogP 0.09, HBA 5, HBD 1, PSA 87.15, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: AGZMQTIIZFXACL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 357.37, ALogP 1.04, HBA 6, HBD 2, PSA 149.47, QED 0.6
Compound (SMILES): CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C)cc(C)c1
InChIKey: MPQNAZQWGVSYGU-FQEVSTJZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards cloned neurokinin 1 receptor, based on the displacement of [125I]-labeled substance P
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 379.46, ALogP 3.37, HBA 3, HBD 3, PSA 83.22, QED 0.57
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)c1F
InChIKey: ADYYHGJMWPGLSW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 538.57, ALogP 4.03, HBA 7, HBD 0, PSA 69.36, QED 0.31
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
InChIKey: JEDCMEAMVGULED-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 508.54, ALogP 4.02, HBA 6, HBD 0, PSA 60.13, QED 0.34
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCCCN=C(S)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: IJLPESOCTZSAGM-ZVRNFFRTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 796.13, ALogP 7.78, HBA 5, HBD 6, PSA 131.92, QED 0.02
Compound (SMILES): Nc1nc(N)c2c(COc3ccc4ccccc4c3)coc2n1
InChIKey: YDFHNAXSZILGRP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase from pneumocystis carinii
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.32, ALogP 3.12, HBA 6, HBD 2, PSA 100.19, QED 0.6
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(Oc4ccccc4)cc3)coc2n1
InChIKey: MOYSYRUJUOJUNH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase from pneumocystis carinii
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 347.38, ALogP 3.79, HBA 7, HBD 3, PSA 112.22, QED 0.5
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(N)=O)ccc12
InChIKey: WKYQABAYTVWYQR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 505.55, ALogP 2.95, HBA 7, HBD 2, PSA 129.72, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C(N)=O)ccc23)cc1
InChIKey: BSLISXSHQLGIIZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 521.55, ALogP 2.65, HBA 8, HBD 2, PSA 138.95, QED 0.38
Compound (SMILES): CC(C)CC(NC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NCc1ccccc1
InChIKey: ORLMTONKIPTWBR-MDMMRTEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 962.25, ALogP 9.11, HBA 7, HBD 6, PSA 174.96, QED 0.03
Compound (SMILES): CS/C(=N\CCCCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N1CCOC(CCN)C1)NC#N
InChIKey: ADTJKKLWHRZXAH-OSRPPQEKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 836.12, ALogP 5.7, HBA 9, HBD 5, PSA 182.17, QED 0.02
Compound (SMILES): CC(C)CC(NC(=O)C(CCCC/N=C(/N)N[N+](=O)[O-])NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)[C@@H](O)CC(=O)N1CCOC(CCN)C1
InChIKey: MVTRJRUVVNFNKL-LXKKMCRMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 825.02, ALogP 4, HBA 9, HBD 6, PSA 227.54, QED 0.02
Compound (SMILES): Cc1cc(C)cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)[N+](C)(C)C)c1
InChIKey: QEQMAEXQVGXASS-QFIPXVFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested against cloned human NK1 receptor by displacement of 125 I -labeled substance P expressed in CHO cells
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 365.5, ALogP 4.15, HBA 2, HBD 1, PSA 42.09, QED 0.53
Compound (SMILES): Nc1nc(N)c2nc(CSc3ccc(Cl)cc3)cnc2n1
InChIKey: LFNKIKQKAVWYBC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 318.79, ALogP 2.53, HBA 7, HBD 2, PSA 103.6, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc(Cl)cc(Cl)c3)C(=O)CC2)cc1
InChIKey: IIUNAOHQWDCVIM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 381.28, ALogP 4.67, HBA 3, HBD 0, PSA 51.21, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: HQMMKFBZUNKWAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 740.1 nM (pChEMBL 6.130000114440918)
Descriptors: MW 372.4, ALogP 1.41, HBA 5, HBD 2, PSA 119.47, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: TXQNFGSNONKCOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 397.48, ALogP 0.81, HBA 5, HBD 3, PSA 135.43, QED 0.64