lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C1=Cc2cc(C(C3CCCCC3)n3ccnc3)sc2CC1
InChIKey: ULIHGEPRSAKTSL-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.46, ALogP 4.53, HBA 4, HBD 1, PSA 55.12, QED 0.89
Compound (SMILES): Cc1c(CNc2cccc3c2CCCC3)cnc2nc(N)nc(N)c12
InChIKey: SVTGPTKXKFCHJW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 334.43, ALogP 2.99, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): COc1ccc(C(F)(F)F)cc1N(C)Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: FUGFIYPWJLQXJO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 392.39, ALogP 3.16, HBA 7, HBD 2, PSA 103.18, QED 0.7
Compound (SMILES): CCOc1ccc(OCC)c(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: ZUXUBCJQFVWMFT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 382.47, ALogP 2.93, HBA 8, HBD 2, PSA 112.41, QED 0.64
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: IVLVTNPOHDFFCJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of MVD contraction height
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 336.48, ALogP 4.14, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1cc(OC)cc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: RDQGYDXYMFVTRP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)[nH]c2cc(OC)c(-c3cnco3)cc12
InChIKey: MZXHOWYGVFTMTL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.39, ALogP 4.68, HBA 5, HBD 1, PSA 77.35, QED 0.52
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)C1CCCC1
InChIKey: ALRGMGVUAWHELZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 245.34, ALogP 1.41, HBA 3, HBD 2, PSA 57.61, QED 0.72
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)C1CCCCC1
InChIKey: FGFHICIYRMWGIF-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 259.37, ALogP 1.8, HBA 3, HBD 2, PSA 57.61, QED 0.74
Compound (SMILES): CC(C)(C)C(c1cc2c(s1)CCC(C(=O)O)=C2)n1ccnc1
InChIKey: GKDZTBREVCKVHM-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.43, ALogP 3.99, HBA 4, HBD 1, PSA 55.12, QED 0.93
Compound (SMILES): Nc1nc(N)c2cc(CNc3cccc4ccccc34)ccc2n1
InChIKey: OIWLBXVOEQWTCG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 315.38, ALogP 3.56, HBA 5, HBD 3, PSA 89.85, QED 0.54
Compound (SMILES): COc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c(OC)c1
InChIKey: RONZFRBULXXYSS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)c(OC)c1
InChIKey: BLXKKGXDOHABAI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CC(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: VVHPZBGPXIXCQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 242.3, ALogP 0.93, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): CCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ZQNHPPBUHNMQIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 242.3, ALogP 1.07, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): CCN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
InChIKey: LYQPVRDVUUWPCK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro antagonistic activity at the Histamine H1 receptor in guinea pig ileum
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 275.4, ALogP 4.31, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccc(Cl)cc1)c1ccccc1
InChIKey: JYTLTYKPVLVMNT-QHCPKHFHSA-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 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 432.91, ALogP 4.91, HBA 3, HBD 2, PSA 71.19, QED 0.41
Compound (SMILES): O=C(O)CC(NC(=O)[C@H](Cc1cccs1)NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: SHUHOTDRDJCOAN-LYKKTTPLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant Caspase-3 enzyme
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 436.46, ALogP 2.08, HBA 6, HBD 3, PSA 121.8, QED 0.5
Compound (SMILES): CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
InChIKey: ISFHAYSTHMVOJR-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 261.37, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(O)CC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1)C(=O)CF
InChIKey: ROHLPAASXYGXNP-CVMIBEPCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant Caspase-3 enzyme
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 422.45, ALogP 2.36, HBA 5, HBD 3, PSA 121.8, QED 0.53
Compound (SMILES): O=C(O)CC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)C(=O)CF
InChIKey: KDLZERMQDKGOFF-CVMIBEPCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant Caspase-3 enzyme
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.41, ALogP 2.15, HBA 5, HBD 3, PSA 121.8, QED 0.55
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(-c4nn[nH]n4)ccc23)cc1
InChIKey: YZWRJRVDHDWEOE-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 558.62, ALogP 3.85, HBA 9, HBD 2, PSA 141.09, QED 0.31
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCC(N)=O
InChIKey: VTTYRTQVGKYUDG-VXNXHJTFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO from mu opioid receptor
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 582.71, ALogP -0.86, HBA 7, HBD 8, PSA 241.04, QED 0.07
Compound (SMILES): O=C(O)C1=Cc2cc(CCn3ccnc3)sc2CC1
InChIKey: LGNQGOZIQZDYPM-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 274.35, ALogP 2.6, HBA 4, HBD 1, PSA 55.12, QED 0.93
Compound (SMILES): O=C(O)C1CCc2sc(CCn3ccnc3)cc2C1
InChIKey: OYXAOPYYZONIDE-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 276.36, ALogP 2.38, HBA 4, HBD 1, PSA 55.12, QED 0.93
Compound (SMILES): CCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YSXLMBQOWQEROH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.35, ALogP 1.85, HBA 3, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): O=C(O)c1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: FAFKIFYBYASEDL-UHFFFAOYSA-N
Target: Chloride channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51788
Assay: Binding Assay: CLC-2 activity using cell-free assays, e.g., binding assays; with purified enzymes.
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 282.13, ALogP 4.44, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1
InChIKey: ZWJINEZUASEZBH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 213.24, ALogP 3.13, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): Nc1ccn(C2CC(O)C(CO)O2)c(=O)n1
InChIKey: CKTSBUTUHBMZGZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 227.22, ALogP -1.53, HBA 7, HBD 3, PSA 110.6, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC=O)CNC(=O)/C=C/C(Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O
InChIKey: CDWXSPKJKIUEQF-BODGWVRKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: binding affinity towards HIV-1 Protease enzyme
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 731.81, ALogP -1.74, HBA 9, HBD 9, PSA 265.01, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)O
InChIKey: QDABCLMXECRBLW-ZHAMKKIJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Concentration of compound required for inhibiting the binding of the fluorescent probe to the c-Src tyrosine kinase SH2 domain by 50%
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 674.6, ALogP -0.48, HBA 9, HBD 9, PSA 295.06, QED 0.08
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
InChIKey: TZBRFAASYWFUGK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha in SPA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 487.93, ALogP 6.64, HBA 5, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): CC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: LZMMPIXOLGGDPB-UEWDXFNNSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant Caspase-3 enzyme
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.36, ALogP 1.19, HBA 5, HBD 3, PSA 121.8, QED 0.57
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(/C(CC)=N/O)c1O
InChIKey: JLVVAYSKHQLKES-NCELDCMTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha in SPA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 466, ALogP 5.77, HBA 6, HBD 3, PSA 99.35, QED 0.12
Compound (SMILES): COc1cccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1
InChIKey: NOEXOHLZBNPZCS-DEOSSOPVSA-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 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 428.49, ALogP 4.26, HBA 4, HBD 2, PSA 80.42, QED 0.41
Compound (SMILES): COc1ccccc1COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIKey: QFNKNYNBWSXTJK-QHCPKHFHSA-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 > 100 nM (pChEMBL 7)
Descriptors: MW 428.49, ALogP 4.26, HBA 4, HBD 2, PSA 80.42, QED 0.41
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cccc(Cl)c1)c1ccccc1
InChIKey: CMVKWSMUPSXKPB-QHCPKHFHSA-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 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 432.91, ALogP 4.91, HBA 3, HBD 2, PSA 71.19, QED 0.41
Compound (SMILES): CN1CCC2C(=C(c3ccccc3)c3ccccc32)C1
InChIKey: BLHVBCNLGBEOEO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro antagonistic activity at the Histamine H1 receptor in guinea pig ileum
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 261.37, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KGBTVIQRHXYTRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 256.33, ALogP 1.32, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YLGGQMUYDSKQIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 17650 nM (pChEMBL 4.75)
Descriptors: MW 256.33, ALogP 1.46, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): O=C(O)C1CCc2cc(Cn3ccnc3)sc2C1
InChIKey: YKACCXBJPNSDFC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibition of thromboxane A2 synthetase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 262.33, ALogP 2.18, HBA 4, HBD 1, PSA 55.12, QED 0.92
Compound (SMILES): O=C(O)CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: DTHNNQCAFDLUQX-ZVAWYAOSSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant Caspase-3 enzyme
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.43, ALogP 2.02, HBA 5, HBD 3, PSA 121.8, QED 0.5
Compound (SMILES): O=C(O)CC(NC(=O)CNC(=O)OCc1ccccc1)C(=O)CF
InChIKey: FUQYWTQUORHBKE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant Caspase-3 enzyme
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 340.31, ALogP 0.41, HBA 5, HBD 3, PSA 121.8, QED 0.6
Compound (SMILES): CC(C)C(C)(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: PKRDKPOWLHZALC-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant Caspase-3 enzyme
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 396.42, ALogP 1.83, HBA 5, HBD 3, PSA 121.8, QED 0.55
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(CC)coc12
InChIKey: BUVKCKNQUOBUGZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha in SPA
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 447, ALogP 6.79, HBA 4, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): c1ccc(CN2CCC3C(=C(c4ccccc4)c4ccccc43)C2)cc1
InChIKey: RYRBJSFQIXSOOF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro antagonistic activity at the Histamine H1 receptor in guinea pig ileum
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 337.47, ALogP 5.49, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): O=C(O)C1=Cc2sc(Cn3ccnc3)cc2CC1
InChIKey: KRBSZXUPPSXPAN-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 260.32, ALogP 2.41, HBA 4, HBD 1, PSA 55.12, QED 0.92
Compound (SMILES): O=C(O)C1CCc2sc(Cn3ccnc3)cc2C1
InChIKey: JKYIFGRLLASWQN-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 262.33, ALogP 2.18, HBA 4, HBD 1, PSA 55.12, QED 0.92
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@@H](C)CNCc3ccccc3C)c2=O)c1
InChIKey: KAXKWVLLPWTTSQ-FQEVSTJZSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 519.59, ALogP 4.98, HBA 6, HBD 1, PSA 65.26, QED 0.34
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CNCc3ccccc3C)c2=O)c1
InChIKey: KAXKWVLLPWTTSQ-HXUWFJFHSA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 519.59, ALogP 4.98, HBA 6, HBD 1, PSA 65.26, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1F
InChIKey: ATYLCJOUAUSNKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 395.42, ALogP 0.08, HBA 8, HBD 3, PSA 161.21, QED 0.65
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)O)C(=O)C(C)CS
InChIKey: NPVQRZQXZPCUFX-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 1901 nM (pChEMBL 5.71999979019165)
Descriptors: MW 281.38, ALogP 2.29, HBA 3, HBD 2, PSA 57.61, QED 0.81
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)c1ccc2c(c1)CCC2
InChIKey: KABOPQLXAGVINK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 293.39, ALogP 2.16, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OCc1cc(C)cc(C)c1
InChIKey: YJJKIQVHZFHYRR-QHCPKHFHSA-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 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 375.47, ALogP 4.25, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CCN1CC[C@@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)C1
InChIKey: HGHSAQKKTCGYPM-AZUAARDMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro antagonistic activity at the Histamine H1 receptor in guinea pig ileum
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 309.41, ALogP 3.1, HBA 3, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): CN1CC[C@@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)C1
InChIKey: TVRFABREAYQAQA-PKOBYXMFSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro antagonistic activity at the Histamine H1 receptor in guinea pig ileum
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 295.38, ALogP 2.71, HBA 3, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): c1ccc(CN2CCC3=C(C2)C(c2ccccc2)c2ccccc23)cc1
InChIKey: WNNUGNUPCHFHOT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro antagonistic activity at the Histamine H1 receptor in guinea pig ileum
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 337.47, ALogP 5.49, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): O=C(O)CCc1ccccc1CC1OCOC1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1
InChIKey: MWQOKLJIUWWZJC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro inhibition against TXA2/PGH2 receptor using [3H]-SQ 29,548 as radioligand in human platelet membrane preparation
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 484.94, ALogP 3.97, HBA 6, HBD 2, PSA 110.89, QED 0.45
Compound (SMILES): COc1cccc(N(CC(=O)O)C(=O)C(C)CS)c1
InChIKey: CYCRXHWGKSDVGM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 283.35, ALogP 1.68, HBA 4, HBD 2, PSA 66.84, QED 0.78
Compound (SMILES): COc1ccccc1N(CC(=O)O)C(=O)CCS
InChIKey: NSTPHZWJOIAGOZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 269.32, ALogP 1.43, HBA 4, HBD 2, PSA 66.84, QED 0.77
Compound (SMILES): CCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CCOC(C)=O)c2cc3ccccc3cc21.[Cl-]
InChIKey: WLTKBQDJPSXVHC-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of Tachykinin receptor 1 of rat forebrain tissue
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 480.63, ALogP 5.99, HBA 4, HBD 0, PSA 38.35, QED 0.25
Compound (SMILES): CCSC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO
InChIKey: ZWPXGLDYWMZUND-UHFFFAOYSA-N
Target: Thymidine kinase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZGQ2
Assay: Competitive inhibition against rat mitochondrial thymidine kinase
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 286.35, ALogP 0.25, HBA 6, HBD 2, PSA 84.32, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIKey: URTDYVBTGQDEKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 456.33, ALogP 0.71, HBA 8, HBD 3, PSA 161.21, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: CRCNSYRHGVJFMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.87, ALogP 0.6, HBA 8, HBD 3, PSA 161.21, QED 0.65
Compound (SMILES): CN1CC=C2C(=C(c3ccccc3)c3ccccc32)C1
InChIKey: MQQMLLHBOKGEBN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro antagonistic activity at the Histamine H1 receptor in guinea pig ileum
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 259.35, ALogP 3.83, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIKey: DBMJMQXJHONAFJ-UHFFFAOYSA-M
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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.38
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2O.O=C(O)/C=C\C(=O)O
InChIKey: NEEKVKZFYBQFGT-BTJKTKAUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory activity against acetylcholinesterase using rat striatal preparations
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 214.27, ALogP 2.19, HBA 3, HBD 2, PSA 59.14, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: RAQXPIVHHOJJTH-LOACHALJSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant Caspase-3 enzyme
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.42, ALogP 1.83, HBA 5, HBD 3, PSA 121.8, QED 0.52
Compound (SMILES): COC(=O)CC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF
InChIKey: DPHACENAZHGWHS-JRZJBTRGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant Caspase-3 enzyme
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.42, ALogP 1.52, HBA 6, HBD 2, PSA 110.8, QED 0.58
Compound (SMILES): COc1ccc(OC)c(NCc2ccc3nc(N)nc(N)c3c2)c1
InChIKey: TWVIRKATMIXZLX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)OCc1cc(C)cc(C)c1
InChIKey: JVGLPNAFXMQTND-QHCPKHFHSA-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 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 375.47, ALogP 4.25, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1n[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KZVGKRDRRIBLKM-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 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 473.37, ALogP 4.39, HBA 4, HBD 2, PSA 84.08, QED 0.41
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: MDUAYQWGTRXARJ-QHCPKHFHSA-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 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 466.46, ALogP 5.27, HBA 3, HBD 2, PSA 71.19, QED 0.36
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(Cl)cc3)ccc2n1
InChIKey: YKCKYHQDMIMFPM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 299.76, ALogP 3.06, HBA 5, HBD 3, PSA 89.85, QED 0.69
Compound (SMILES): O=C(O)CCc1ccccc1CC1COCOC1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1
InChIKey: HCEWBDHVSXMPDT-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro inhibition against TXA2/PGH2 receptor using [3H]-SQ 29,548 as radioligand in human platelet membrane preparation
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 498.96, ALogP 4.22, HBA 6, HBD 2, PSA 110.89, QED 0.43
Compound (SMILES): COc1ccc(SCc2cnc3nc(N)nc(N)c3n2)cc1OC
InChIKey: KVVYXYFMGZBRSZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 344.4, ALogP 1.89, HBA 9, HBD 2, PSA 122.06, QED 0.67
Compound (SMILES): CCn1c(/C=C/C=c2/c3cccc4cccc(c43)n2C)[n+](CC)c2cc3ccccc3cc21.[Cl-]
InChIKey: MGOFOQNKYHFDSR-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of Tachykinin receptor 1 of rat forebrain tissue
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.58, ALogP 5.98, HBA 2, HBD 0, PSA 13.74, QED 0.31
Compound (SMILES): COc1ccc(C(=O)c2ccccc2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: HZJXPJDIXMSFTF-ZCYQVOJMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity against human NK1 receptor expressed in CHO cells using [3H]-substance P as radioligand
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 400.52, ALogP 4.51, HBA 4, HBD 2, PSA 50.36, QED 0.57
Compound (SMILES): COc1ccc(C2(C(F)(F)F)N=N2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: VTJHFHDXRREQSB-HKUYNNGSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity against human NK1 receptor expressed in CHO cells using [3H]-substance P as radioligand
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 404.44, ALogP 4.46, HBA 5, HBD 2, PSA 58.01, QED 0.75
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@@H](C)CNCc3ccccc3)c2=O)c1
InChIKey: VXBUHYDJOPKQGI-IBGZPJMESA-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 505.57, ALogP 4.67, HBA 6, HBD 1, PSA 65.26, QED 0.36
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc4ccccc4c3)coc2n1
InChIKey: ATJWZZKMVSFLIU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase from pneumocystis carinii
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 305.34, ALogP 3.15, HBA 6, HBD 3, PSA 102.99, QED 0.54
Compound (SMILES): Nc1nc(N)c2c(CNc3cccc4ccccc34)coc2n1
InChIKey: WQSMNBXTJAZIED-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase from pneumocystis carinii
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 305.34, ALogP 3.15, HBA 6, HBD 3, PSA 102.99, QED 0.54
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O
InChIKey: WUILNKCFCLNXOK-CFBAGHHKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 358.55, ALogP 6.9, HBA 2, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CC(=O)SC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: HCAXFXKDAVLSIG-NCZFFCEISA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WVM4
Assay: Ability to inhibit prenylated protein methyltransferase (PPMTase) in cell free systems
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 280.48, ALogP 5.69, HBA 2, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIKey: FEJVSJIALLTFRP-LJQANCHMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 410.43, ALogP 2.92, HBA 7, HBD 1, PSA 100, QED 0.57
Compound (SMILES): Cn1cc(C(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c2ccc3c(c2)OCO3)c2ccc(C(N)=O)cc21
InChIKey: UXILKFUTGKEPOU-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 525.97, ALogP 3.3, HBA 7, HBD 2, PSA 129.72, QED 0.4
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: NBXFVGDELMEKSA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): Cc1cc(Cl)ccc1NCc1ccc2nc(N)nc(N)c2c1
InChIKey: LUAPOUXUEGCVKI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 313.79, ALogP 3.37, HBA 5, HBD 3, PSA 89.85, QED 0.69
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(CC)noc12
InChIKey: LBEYMGDIPDOUKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha in SPA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 447.98, ALogP 6.18, HBA 5, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): O=C(O)CN(Cc1ccccc1)C(=O)CCS
InChIKey: JRXCONHHLZDOQF-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 253.32, ALogP 1.42, HBA 3, HBD 2, PSA 57.61, QED 0.75
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C#N)ccc23)cc1
InChIKey: ODSGMLHBKUZJKR-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 515.59, ALogP 4.54, HBA 7, HBD 1, PSA 110.42, QED 0.4
Compound (SMILES): Cc1c(CSc2cccc(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: JULCQUSZPHPRJL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 331.83, ALogP 3.44, HBA 6, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): Nc1nc(N)c2nc(CSc3cccc(Cl)c3)cnc2n1
InChIKey: XHWJTTUZCGFEJM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 318.79, ALogP 2.53, HBA 7, HBD 2, PSA 103.6, QED 0.71
Compound (SMILES): COc1ccc(SCc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: XQDLKIMOHMTKTI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 357.44, ALogP 2.81, HBA 8, HBD 2, PSA 109.17, QED 0.67
Compound (SMILES): CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CC[C@H](O)C2)C1
InChIKey: ZFWNCCCNZIYJAQ-LYKKTTPLSA-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 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 414.33, ALogP 1.66, HBA 4, HBD 1, PSA 64.09, QED 0.81
Compound (SMILES): CCN1/C(=C\C=C\c2n(CC)c3cc4ccccc4cc3[n+]2CC)Oc2ccccc21.[I-]
InChIKey: OYIPPMZHLVFLQQ-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of Tachykinin receptor 1 of rat forebrain tissue
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 410.54, ALogP 5.9, HBA 3, HBD 0, PSA 21.28, QED 0.38
Compound (SMILES): CCN1/C(=C\C=C\c2n(CC)c3cc4ccccc4cc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: PUBWZHYVYXMSIQ-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of Tachykinin receptor 1 of rat forebrain tissue
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 426.61, ALogP 6.61, HBA 3, HBD 0, PSA 12.05, QED 0.33
Compound (SMILES): COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: DTQNEFOKTXXQKV-HKUYNNGSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonistic potency for NK-1 receptor was determined in vitro, using isolated rabbit vena cava.
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 296.41, ALogP 3.28, HBA 3, HBD 2, PSA 33.29, QED 0.89
Compound (SMILES): COc1ccc(SCc2cnc3nc(N)nc(N)c3c2C)cc1
InChIKey: YYBYCBOPPNOBID-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 327.41, ALogP 2.8, HBA 7, HBD 2, PSA 99.94, QED 0.71
Compound (SMILES): Nc1nc(N)c2nc(CCc3cccc4ccccc34)cnc2n1
InChIKey: ASMUCKGLVFZVRS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 316.37, ALogP 2.52, HBA 6, HBD 2, PSA 103.6, QED 0.6
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(C(F)(F)F)c1
InChIKey: FLPMIYWQXAHVEM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.36, ALogP 3.14, HBA 7, HBD 3, PSA 111.97, QED 0.64
Compound (SMILES): Nc1nc(N)c2c(CSc3cccc4ccccc34)coc2n1
InChIKey: VOFSSRGYMNQZKV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacteria
UniProt: P0ABQ4
Assay: In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 322.39, ALogP 3.83, HBA 6, HBD 2, PSA 90.96, QED 0.56
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CNc1ccc(Cl)c(C(=O)O)c1
InChIKey: HHXKLPLAKJMLAI-IJUJUXHTSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WVM4
Assay: Ability to inhibit prenylated protein methyltransferase (PPMTase) in cell free systems
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.94, ALogP 6.87, HBA 2, HBD 2, PSA 49.33, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccco2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: CHWYJGCIHVBNTL-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 = 55.71 nM (pChEMBL 7.25)
Descriptors: MW 357.45, ALogP 2.62, HBA 5, HBD 1, PSA 57.95, QED 0.74
Compound (SMILES): CC(=O)N1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)C(CN2CC[C@H](O)C2)C1
InChIKey: OPDMINTXIOYZMU-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 413.44, ALogP 1.37, HBA 4, HBD 1, PSA 64.09, QED 0.81
Compound (SMILES): CC(C)c1ccc(N/N=C(\N=N\c2nnnn2-c2ccccc2)c2ccccc2)cc1
InChIKey: BLFGKJIXQUHDSP-WYPLPRCISA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Tested in vitro for inhibition of Endothelin-converting enzyme (ECE) of rat lung membrane
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 410.49, ALogP 5.34, HBA 7, HBD 1, PSA 92.71, QED 0.2
Compound (SMILES): Cc1ccc(N/N=C(\N=N\c2nnnn2-c2ccccc2)c2ccccc2)cc1
InChIKey: DCKNCVJDAANLDN-PKMGKDQISA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Tested in vitro for inhibition of Endothelin-converting enzyme (ECE) of rat lung membrane
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 382.43, ALogP 4.53, HBA 7, HBD 1, PSA 92.71, QED 0.24
Compound (SMILES): CCc1ccc(N/N=C(\N=N\c2nnnn2-c2ccccc2)c2ccccc2)cc1
InChIKey: SHHYZLYWRQIFLU-BZFGSCJFSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Tested in vitro for inhibition of Endothelin-converting enzyme (ECE) of rat lung membrane
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 396.46, ALogP 4.78, HBA 7, HBD 1, PSA 92.71, QED 0.22
Compound (SMILES): CCn1c2[n+](c3cc4ccccc4cc31)C(C)CC2=C/C=C1\N(C)c2ccc3ccccc3c2C1(C)C.[I-]
InChIKey: OCSOWLRECGAIFE-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of Tachykinin receptor 1 of rat forebrain tissue
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 484.67, ALogP 7.91, HBA 2, HBD 0, PSA 12.05, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)N(C(=O)CCS)C(C(=O)O)C2
InChIKey: WXKABHYWNUIDRU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 311.36, ALogP 1.37, HBA 5, HBD 2, PSA 76.07, QED 0.8
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(Cl)c1
InChIKey: OVMWPVYEBVFZHM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 247.68, ALogP 3.78, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)O)c1
InChIKey: JODCQKTVDXZQEP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 227.26, ALogP 3.44, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): Cc1ccc(SCc2cnc3nc(N)nc(N)c3n2)cc1
InChIKey: MWVFUMVQSGZZEM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 298.38, ALogP 2.18, HBA 7, HBD 2, PSA 103.6, QED 0.71
Compound (SMILES): COc1cccc(SCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: XEXFECRCBWCTCV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 327.41, ALogP 2.8, HBA 7, HBD 2, PSA 99.94, QED 0.71
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1Cl)c1ccccc1
InChIKey: LTSSKWVSNPFEDQ-QHCPKHFHSA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 432.91, ALogP 4.91, HBA 3, HBD 2, PSA 71.19, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)OCc1cc(C)cc(C)c1
InChIKey: DAPDEQPNIOMAKI-IBGZPJMESA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 394.3, ALogP 4.4, HBA 3, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1cc(C)cc(C)c1
InChIKey: WCYPZYJDSHNYJO-IBGZPJMESA-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 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 325.41, ALogP 3.09, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: XNEOAXKYJADVSI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 378.36, ALogP 3.14, HBA 7, HBD 3, PSA 111.97, QED 0.64
Compound (SMILES): Cc1nn(-c2ccccc2)c(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)c1C#N.[Na+]
InChIKey: FBSZSOXTWRKLKD-UHFFFAOYSA-M
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Tested in vitro for inhibition of Endothelin-converting enzyme (ECE) of rat lung membrane
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 415.86, ALogP 3.22, HBA 6, HBD 2, PSA 116.88, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccnc2)CC1
InChIKey: AHHOKEBBUZLGDG-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 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 368.48, ALogP 2.42, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)c(F)c3)C(=O)CC2)cc1
InChIKey: GAAWMIACGLOHRF-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 364.82, ALogP 4.16, HBA 3, HBD 0, PSA 51.21, QED 0.82