lovingscience/chembl-v37-raw-activities huggingface dataset:
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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.44, ALogP 5.73, HBA 4, HBD 1, PSA 55.4, QED 0.36
Compound (SMILES): CCC(=O)C1C(C2CCCCC2)CC2CCC1N2C
InChIKey: GYDNCAPWYPWFOL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 263.42, ALogP 3.64, HBA 2, HBD 0, PSA 20.31, QED 0.77
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 rat liver KYN 3-OHase.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
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): CCC(=O)C1C(c2ccccc2C)CC2CCC1N2C
InChIKey: ZTUCZFSOPHCNHB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
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), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 10 nM (pChEMBL 8)
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human cloned endothelin B receptor by [125I]ET1 displacement.
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 559.52, ALogP 3.66, HBA 7, HBD 2, PSA 129.72, QED 0.37
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 human plasma renin
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 703.93, ALogP 6.29, HBA 5, HBD 5, PSA 136.21, QED 0.07
Compound (SMILES): N[C@H](C(=O)N1CCC(F)(F)C1)C1CCCCC1
InChIKey: ICOHSUPELKBBLT-JTQLQIEISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 246.3, ALogP 1.76, HBA 2, HBD 1, PSA 46.33, QED 0.81
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 human plasma renin
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 209.33, ALogP 2.47, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2cnc3nc(N)nc(N)c3n2)c1
InChIKey: ZDNUKWMRTYMTLS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
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), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 327.35, ALogP 1.21, HBA 9, HBD 3, PSA 134.09, QED 0.63
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
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), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 292.38, ALogP 1.92, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): Cc1cc(C)cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)c1
InChIKey: SCUCGLNZVOAIMC-NRFANRHFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.45, ALogP 3.58, HBA 3, HBD 2, PSA 71.19, QED 0.66
Compound (SMILES): Cc1c(CNc2cccc3ccccc23)cnc2nc(N)nc(N)c12
InChIKey: NKRNRLZUZGBLHL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
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 the human whole blood assay.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 312.39, ALogP 3.36, HBA 3, HBD 0, PSA 51.21, QED 0.87
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.42, ALogP 2.2, HBA 3, HBD 2, PSA 75.43, QED 0.86
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 human plasma renin
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
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 human plasma renin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 838.13, ALogP 3.19, HBA 9, HBD 6, PSA 187.92, QED 0.05
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 human plasma renin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human cloned endothelin B receptor by [125I]ET1 displacement.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
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), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
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), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 324.39, ALogP 2.43, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): CC(=O)C1C(c2cccc3ccccc23)CC2CCC1N2C
InChIKey: OTVSDBCOHIUIOF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
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: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.44, ALogP 3.8, HBA 4, HBD 2, PSA 80.42, QED 0.64
Compound (SMILES): CN(Cc1coc2nc(N)nc(N)c12)c1ccc2ccccc2c1
InChIKey: SQAZNNGTEFLWEE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase from rat liver
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 319.37, ALogP 3.18, HBA 6, HBD 2, PSA 94.2, QED 0.6
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), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor of rabbit vas deferens
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 414.33, ALogP 2.91, HBA 4, HBD 0, PSA 53.09, QED 0.76
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 the human whole blood assay.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 344.35, ALogP 1.69, HBA 5, HBD 2, PSA 119.47, QED 0.7
Compound (SMILES): CC(CS)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: GDGPVPYTXHNOSO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 279.36, ALogP 1.59, HBA 3, HBD 2, PSA 57.61, QED 0.83
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 monkey gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 535.59, ALogP 4.68, HBA 7, HBD 1, PSA 74.49, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: AGZMQTIIZFXACL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 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 = 125 nM (pChEMBL 6.900000095367432)
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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 379.46, ALogP 3.37, HBA 3, HBD 3, PSA 83.22, QED 0.57
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 human plasma renin
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
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), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase from rat liver
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
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), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase from rat liver
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human cloned endothelin B receptor by [125I]ET1 displacement.
Measurement: IC50 = 1056 nM (pChEMBL 5.980000019073486)
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human cloned endothelin B receptor by [125I]ET1 displacement.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
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 human plasma renin
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 962.25, ALogP 9.11, HBA 7, HBD 6, PSA 174.96, QED 0.03
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 human plasma renin
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
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 the human whole blood assay.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 397.48, ALogP 0.81, HBA 5, HBD 3, PSA 135.43, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)NCC#CCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1
InChIKey: QJGASVJTWTYJAK-LYOGXYCBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D was determined
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 874.14, ALogP 6.58, HBA 8, HBD 5, PSA 172.32, QED 0.07
Compound (SMILES): CN(Cc1coc2nc(N)nc(N)c12)c1ccc(Cl)c(Cl)c1
InChIKey: UNRHIWWATTUBJF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase from rat liver
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 338.2, ALogP 3.33, HBA 6, HBD 2, PSA 94.2, QED 0.76
Compound (SMILES): CCN(CC)C(=O)N1CCN(C)CC1
InChIKey: RCKMWOKWVGPNJF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 199.3, ALogP 0.7, HBA 2, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): COc1cccc(NCc2coc3nc(N)nc(N)c23)c1
InChIKey: ZOGWMLAEHZGMOA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase from rat liver
Measurement: IC50 > 31300 nM (pChEMBL 4.504000186920166)
Descriptors: MW 285.31, ALogP 2.01, HBA 7, HBD 3, PSA 112.22, QED 0.67
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
InChIKey: NMARPFMJVCXSAV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 353.43, ALogP 2.82, HBA 7, HBD 2, PSA 101.21, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: USGGSIVMQBZIHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 330.36, ALogP 1.27, HBA 4, HBD 2, PSA 106.33, QED 0.88
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCC/N=C(\N)N[N+](=O)[O-])NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: KOYYNTVXZJGAPD-PASJKQFYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 796.03, ALogP 5.98, HBA 7, HBD 6, PSA 201.08, QED 0.02
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCC/N=C(\S)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: XMPIKRAPEVQBFH-SAKJEASGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 782.11, ALogP 7.39, HBA 5, HBD 6, PSA 131.92, QED 0.02
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WUUGFSXJNOTRMR-IOSLPCCCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor of rat cortical membranes
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 297.34, ALogP -0.61, HBA 9, HBD 3, PSA 119.31, QED 0.69
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(CN)ccc23)cc1
InChIKey: JGAUQCSCABMOTB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human cloned endothelin B receptor by [125I]ET1 displacement.
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 519.62, ALogP 4.13, HBA 7, HBD 2, PSA 112.65, QED 0.38
Compound (SMILES): Cc1c(CNc2ccc(Cl)cc2)cnc2nc(N)nc(N)c12
InChIKey: SOEDHSVWTZWFIM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 314.78, ALogP 2.76, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): C/N=C(\S)NCCCCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N1CCOC(CCN)C1
InChIKey: QJWWZBWMLPVXMI-WHIWUVKUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 811.11, ALogP 5.41, HBA 7, HBD 6, PSA 158.38, QED 0.03
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(Cl)cc3)cnc2n1
InChIKey: GQYLDCYVZGDUET-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 301.74, ALogP 1.85, HBA 7, HBD 3, PSA 115.63, QED 0.68
Compound (SMILES): Cc1c(CSc2ccc(Cl)cc2)cnc2nc(N)nc(N)c12
InChIKey: UXHWDAJRTNZWPO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 331.83, ALogP 3.44, HBA 6, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: XFYVUTWRZYOMNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 358.38, ALogP 1.37, HBA 5, HBD 2, PSA 119.47, QED 0.68
Compound (SMILES): COc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1
InChIKey: IMNTVVOUWFPRSB-JWQCQUIFSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 401.51, ALogP 5.43, HBA 3, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C(N)=O)ccc23)cc1
InChIKey: MWZFOVILFVOLMJ-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 533.61, ALogP 3.77, HBA 7, HBD 2, PSA 129.72, QED 0.37
Compound (SMILES): CCC(=O)C1C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: WJVLEIDMFWNIAA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from Norepinephrine transporter of rat forebrain membrane
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 307.44, ALogP 4.39, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): C/N=C(\S)NCCCCC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1
InChIKey: JXJSFUYIFVZHMV-XMCIUJAFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D was determined
Measurement: IC50 = 33150 nM (pChEMBL 4.480000019073486)
Descriptors: MW 825.11, ALogP 0.71, HBA 10, HBD 7, PSA 217.02, QED 0.04
Compound (SMILES): CCC(=O)C1C(c2ccccc2)CC2CCC1N2C
InChIKey: DIUKYLDNTDXXKT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.
Measurement: Ki = 1005 nM (pChEMBL 6)
Descriptors: MW 257.38, ALogP 3.23, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
InChIKey: OPXLLQIJSORQAM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 295.3, ALogP 2.97, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): CC(=O)C1C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: RCGVWUMVXGRSPC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 293.41, ALogP 4, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)c(N(C)C)c(C)c2c1OC(C)(C)C2
InChIKey: QQVVVKMUKKGGQC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rat liver microsomes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 444.7, ALogP 7.58, HBA 3, HBD 1, PSA 41.57, QED 0.34
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCNC(N)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: KKUQWVRSCCUOLF-QYGLOMESSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 737.99, ALogP 6.16, HBA 5, HBD 6, PSA 162.65, QED 0.06
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCn1cccc1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: AMFUCDYNIZIDTP-HQBNBSFASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 745.02, ALogP 8, HBA 5, HBD 4, PSA 112.46, QED 0.06
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCn1cccc1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: CPSOBBIPRDHWCX-ZVRNFFRTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 730.99, ALogP 7.61, HBA 5, HBD 4, PSA 112.46, QED 0.07
Compound (SMILES): CCC(=O)C1C(c2ccc(C(C)(C)C)cc2)CC2CCC1N2C
InChIKey: WZYNIEYWUWEBLZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.
Measurement: Ki = 1771 nM (pChEMBL 5.75)
Descriptors: MW 313.49, ALogP 4.53, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): C/N=C(\S)NCCCCC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)N(C)C)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1
InChIKey: DRBIXQOMWOMZPW-SWLYDDGOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 783.07, ALogP 0.94, HBA 9, HBD 7, PSA 207.79, QED 0.04
Compound (SMILES): CC(=O)C1C(c2ccc(F)cc2)CC2CCC1N2C
InChIKey: VFHWZFOARRJNNR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.
Measurement: Ki = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 261.34, ALogP 2.98, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): CC(=O)C1C(c2ccccc2)CC2CCC1N2C
InChIKey: IXBQQRJVGUUKAO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.
Measurement: Ki = 1364 nM (pChEMBL 5.869999885559082)
Descriptors: MW 243.35, ALogP 2.84, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: KBJZPNMDKSNLIZ-QMMMGPOBSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Tested for inhibitory activity against kynurenine 3-hydroxylase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 238.2, ALogP 0.58, HBA 5, HBD 2, PSA 123.53, QED 0.44
Compound (SMILES): NCCC1CN(C(=O)C[C@H](O)C(CC2CCCCC2)NC(=O)C(Cc2c[nH]cn2)NC(=O)C(Cc2ccccc2)NS(=O)(=O)N2CCOCC2)CCO1
InChIKey: CQKVNPXXMLGRSE-HUFZRYMBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 760.96, ALogP 0, HBA 10, HBD 6, PSA 221.31, QED 0.12
Compound (SMILES): CCC(=O)C1C(c2ccc(C(C)C)cc2)CC2CCC1N2C
InChIKey: BVSOMKYAWFJCTH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 299.46, ALogP 4.36, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): CCc1ccc(C2CC3CCC(C2C(C)=O)N3C)cc1
InChIKey: CYTVYJHGEHBALQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.
Measurement: Ki = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 271.4, ALogP 3.4, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): NC(CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: KBJZPNMDKSNLIZ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Ability to inhibit kynurenine-3-hydroxylase was determined in a competitive inhibition assay.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 238.2, ALogP 0.58, HBA 5, HBD 2, PSA 123.53, QED 0.44
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: IEFYZYNWWLPCJV-XEZPLFJOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 467.54, ALogP 2.28, HBA 6, HBD 2, PSA 101.73, QED 0.67
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)C(c2ccccc2)C1
InChIKey: MIBJALISUVUJMQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: relative affinity against serotonin transporter using RTI-55 as radioligand
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 276.38, ALogP 3.79, HBA 1, HBD 1, PSA 19.03, QED 0.72
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC1CCCCC1)NC(=O)C(CCCC/N=C(/S)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: ZAZTWBIXYDMKTI-FMBQCHBFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D was determined
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 808.15, ALogP 7.92, HBA 5, HBD 6, PSA 131.92, QED 0.02
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(I)c1OC
InChIKey: JJYGMNQCYKVCSO-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 418.28, ALogP 2.52, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): CCc1ccc(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1OC
InChIKey: GGEDSWLSSJZGKV-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 320.43, ALogP 2.48, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): N[C@H](C(=O)N1CCSC1)C1CCCCC1
InChIKey: NEBWHDJOHHYIFW-JTQLQIEISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 228.36, ALogP 1.43, HBA 3, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCC/N=C(/S)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: FSGCSGPTSJSHHI-PASJKQFYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 768.08, ALogP 7, HBA 5, HBD 6, PSA 131.92, QED 0.02
Compound (SMILES): COc1cc(Cn2cncc2CCN2CCN(c3cccc(Cl)c3)C(=O)C2)ccc1-c1ccc(C(F)(F)F)cc1
InChIKey: CPUPJBLXXHGNPV-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of geranylgeranylation of Rap1a in PSN-1 cells
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 569.03, ALogP 6.17, HBA 5, HBD 0, PSA 50.6, QED 0.26
Compound (SMILES): COc1ccccc1CNC[C@@H](C)n1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O
InChIKey: HCBZABVVDVASTO-GOSISDBHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of [Ca2+] influx in RBL cells expressing Gonadotropin-releasing hormone receptor
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 553.58, ALogP 4.82, HBA 7, HBD 1, PSA 74.49, QED 0.3
Compound (SMILES): CCc1ccc(CN[C@@H](C)Cn2c(=O)c(-c3cccc(OC)c3F)c(C)n(Cc3c(F)cccc3F)c2=O)o1
InChIKey: DZTZDGWFNHWZGV-KRWDZBQOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of [Ca2+] influx in RBL cells expressing Gonadotropin-releasing hormone receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 541.57, ALogP 4.79, HBA 7, HBD 1, PSA 78.4, QED 0.31
Compound (SMILES): Nc1nc(N)c2c(CSc3ccccc3)coc2n1
InChIKey: IDRUEHBEYROHLG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 272.33, ALogP 2.68, HBA 6, HBD 2, PSA 90.96, QED 0.71
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2coc3nc(N)nc(N)c23)c1
InChIKey: VQKKJBBJXLPRIS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase from rat liver
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 329.36, ALogP 2.04, HBA 8, HBD 2, PSA 112.66, QED 0.73
Compound (SMILES): CN(Cc1coc2nc(N)nc(N)c12)c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: DVXJBULZBVBIFK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 372.64, ALogP 3.98, HBA 6, HBD 2, PSA 94.2, QED 0.68
Compound (SMILES): COc1ccc(C)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: CBEJYUZNCXVSSY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 324.39, ALogP 2.43, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)c(C)c1
InChIKey: ZFJZAIOQBYYXHC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 324.39, ALogP 2.43, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): Cc1ccc(C)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: IWWBRNDEGOVCTK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 308.39, ALogP 2.73, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3n2)cc(C(F)(F)F)c1
InChIKey: YYDZTNXQOFTJJF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 365.32, ALogP 2.22, HBA 8, HBD 3, PSA 124.86, QED 0.64
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NCc1cnc2nc(N)nc(N)c2n1
InChIKey: BDWNMSMMYMMCBU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 365.32, ALogP 2.22, HBA 8, HBD 3, PSA 124.86, QED 0.64
Compound (SMILES): O=C(O)C1CN(CCCP(=O)(O)O)CCN1
InChIKey: CUVGUPIVTLGRGI-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 252.21, ALogP -1.09, HBA 4, HBD 4, PSA 110.1, QED 0.46
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NC3CCCC3)c2=O)c1F
InChIKey: XTOLERVEHAIVDS-INIZCTEOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of [Ca2+] influx in RBL cells expressing Gonadotropin-releasing hormone receptor
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 501.55, ALogP 4.38, HBA 6, HBD 1, PSA 65.26, QED 0.5
Compound (SMILES): NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: WOCXQMCIOTUMJV-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 252.19, ALogP 0.42, HBA 6, HBD 1, PSA 132.38, QED 0.47
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)NCc3ccccn3)c2=O)c1F
InChIKey: QEHGOBQYTLEROX-QGZVFWFLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of [Ca2+] influx in RBL cells expressing Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 524.54, ALogP 4.03, HBA 7, HBD 1, PSA 78.15, QED 0.36
Compound (SMILES): Nc1nc(N)c2c(CNc3cc(Cl)ccc3Cl)coc2n1
InChIKey: OZYVFDXJXOPCJM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase from rat liver
Measurement: IC50 = 71900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 324.17, ALogP 3.31, HBA 6, HBD 3, PSA 102.99, QED 0.68
Compound (SMILES): O=C(O)C1Cc2sccc2CN1C(=O)CCS
InChIKey: RAIQRUJVVMJSAK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 271.36, ALogP 1.41, HBA 4, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NCc3ccccc3)c2=O)c1F
InChIKey: OGZRDFCFZJLDGT-SFHVURJKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of [Ca2+] influx in RBL cells expressing Gonadotropin-releasing hormone receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 523.56, ALogP 4.64, HBA 6, HBD 1, PSA 65.26, QED 0.35
Compound (SMILES): CC(CS)C(=O)N1c2ccccc2CCC1C(=O)O
InChIKey: AFQRQONIFUVVEI-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 279.36, ALogP 1.98, HBA 3, HBD 2, PSA 57.61, QED 0.83
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: LRANACXXEDNIGR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 370.41, ALogP 2.14, HBA 9, HBD 3, PSA 130.43, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: LPEPZBJOKDYZAD-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of chlorinating activity of recombinant myeloperoxidase by taurine assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: RYDOGGFBCPAZMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 357.37, ALogP 1.22, HBA 10, HBD 3, PSA 143.32, QED 0.59
Compound (SMILES): CCC(CC)N[C@@H](C)Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O
InChIKey: UXNZETLDJXINSZ-INIZCTEOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of [Ca2+] influx in RBL cells expressing Gonadotropin-releasing hormone receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 503.57, ALogP 4.63, HBA 6, HBD 1, PSA 65.26, QED 0.44
Compound (SMILES): Nc1nc(N)c2c(CSc3ccc4ccccc4c3)coc2n1
InChIKey: YGXJSXPQWMYNEJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase from rat liver
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 322.39, ALogP 3.83, HBA 6, HBD 2, PSA 90.96, QED 0.56