lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nnnc1-c1ccccc1-c1ccc(Cn2cnc3ccc(N(Cc4ccc(O)cc4)C(=O)c4ccccc4)cc3c2=O)cc1
InChIKey: ADFOXNCBBGJEFZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 receptor in human adrenal tissue
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 619.69, ALogP 5.85, HBA 9, HBD 1, PSA 119.03, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: NUNBRHVOPFWRRG-LJXGPVSSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@]1(N)CCc2cc(O)ccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: CGXNXLAZEVZEJK-JQESVBDTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinities against delta 2 opioid receptor of rat brain using [3H]Ile5,6-deltorphin II as radioligand.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 836.99, ALogP -0.18, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCc1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(F)cc2F)cc1.[Na+]
InChIKey: HZWRXQPRPXDZQL-NSPIFIKESA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.36, ALogP 3.76, HBA 2, HBD 2, PSA 63.32, QED 0.85
Compound (SMILES): NC(C/C=C(\c1ccc2ccccc2c1)c1ccc(F)cc1F)C(=O)[O-].[Na+]
InChIKey: KHBPXJDDMDEKQT-WWIHJBQESA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.37, ALogP 4.35, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): NC(C/C=C(\c1ccccc1)c1ccc(F)cc1F)C(=O)[O-].[Na+]
InChIKey: NLDOUCRZUCWEEN-FNXZNAJJSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 303.31, ALogP 3.2, HBA 2, HBD 2, PSA 63.32, QED 0.89
Compound (SMILES): CC(C)c1ccc(/C(=C\CC(N)C(=O)[O-])c2ccccc2)cc1.[Na+]
InChIKey: ARTMCBICQGWUCB-UWRQUICRSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 309.41, ALogP 4.04, HBA 2, HBD 2, PSA 63.32, QED 0.85
Compound (SMILES): CCc1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(F)cc2F)cc1CC.[Na+]
InChIKey: BMYVNYCMELICFK-WWIHJBQESA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 4.32, HBA 2, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): O=C1/C(=C/c2ccccc2)Cc2ccccc21
InChIKey: ITHXOKQJEXLMKO-GXDHUFHOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 220.27, ALogP 3.51, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@]1(N)CCc2cc(O)ccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: CGXNXLAZEVZEJK-VFGMNGPMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinities against delta 2 opioid receptor of rat brain using [3H]Ile5,6-deltorphin II as radioligand.
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 836.99, ALogP -0.18, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CO)cc2)cc1
InChIKey: ICRSYPPLGADZKA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 397.38, ALogP 2.7, HBA 5, HBD 2, PSA 98.21, QED 0.71
Compound (SMILES): CN(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DVWHCFFOQZQHTQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 410.42, ALogP 3.27, HBA 5, HBD 1, PSA 81.22, QED 0.72
Compound (SMILES): NC(C/C=C(\c1cccc(-c2ccccc2)c1)c1ccc(F)cc1F)C(=O)[O-].[Na+]
InChIKey: JWPUCSSGUKZUQZ-YLFUTEQJSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.41, ALogP 4.87, HBA 2, HBD 2, PSA 63.32, QED 0.64
Compound (SMILES): CCCCN(C(=O)c1ccc(O)cc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: AGAKGDNXFKHLQS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 receptor in human adrenal tissue
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 585.67, ALogP 5.45, HBA 9, HBD 1, PSA 119.03, QED 0.24
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccccc2Cl)O[C@@H]1c1ccccc1O
InChIKey: WHUIENZXNGAHQI-GKZDNZBASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonistic activity against TP-receptor by inhibition of U 46619-induced contraction of isolated guinea pig trachea
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 402.87, ALogP 5.26, HBA 4, HBD 2, PSA 75.99, QED 0.62
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: LVACOVVOTCZAIW-JVVMDBNWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity against human melanocortin receptor hMC1R
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 770.9, ALogP -0.69, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): O=C(c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1)C(F)(F)F
InChIKey: RUDHABLOJWIPEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.27, ALogP 5.44, HBA 3, HBD 0, PSA 34.89, QED 0.43
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)C(C)(C)C)c1C
InChIKey: QXJMSZDXBBMLGU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 522.63, ALogP 5.42, HBA 7, HBD 1, PSA 118.54, QED 0.34
Compound (SMILES): OC(c1ccc(F)cc1)(c1cncnc1)C1CC1
InChIKey: SITVKQLSCKELFI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 244.27, ALogP 2.26, HBA 3, HBD 1, PSA 46.01, QED 0.9
Compound (SMILES): Cc1nc2nc(N)nc(N)c2nc1C
InChIKey: NBGMCAGDMQPEBF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Thermodynamic Dissociation Constant for compound-Tyr31-dihydrofolate reductase (DHFR) complex at pH 6
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 190.21, ALogP 0.2, HBA 6, HBD 2, PSA 103.6, QED 0.61
Compound (SMILES): COc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccc1
InChIKey: QDCUOCIUFBRJEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 397.38, ALogP 3.21, HBA 5, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1cncnc1)C1CC1
InChIKey: GHALJIWVFQMGND-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 260.72, ALogP 2.78, HBA 3, HBD 1, PSA 46.01, QED 0.92
Compound (SMILES): CCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DFSTZAKEISRAOK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 411.41, ALogP 3.6, HBA 5, HBD 1, PSA 87.21, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NAWWYLUQZOLWBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 397.38, ALogP 3.21, HBA 5, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIKey: KFMKDAFANAIVEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.26, ALogP 4.61, HBA 4, HBD 0, PSA 60.96, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIKey: TTZNQDOUNXBMJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 385.34, ALogP 3.34, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2F)cc1
InChIKey: IEZXKXSCRRMNQK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 385.34, ALogP 3.34, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(F)c2)cc1
InChIKey: CPCDNKFXSPUXSE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 385.34, ALogP 3.34, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CCc2ccccc21
InChIKey: WEBULUVFDZSBFP-SDNWHVSQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.3, ALogP 3.81, HBA 3, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): CN1C(=O)CC[C@@]2(C)C1=CCc1cc(Cl)ccc12
InChIKey: UZVKWKIMAVUXSA-OAHLLOKOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 261.75, ALogP 3.29, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): O=C(O)[C@H]1NCCC[C@H]1C(=O)O
InChIKey: PTLWNCBCBZZBJI-UHNVWZDZSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 173.17, ALogP -0.48, HBA 3, HBD 3, PSA 86.63, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(Cl)c2-c2ccccc2)cc1
InChIKey: AJYWXMJXJSEWLW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 333.8, ALogP 2.84, HBA 4, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(O)c2-c2ccccc2)cc1
InChIKey: BCKFRHIUIGWJAH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.35, ALogP 2.91, HBA 5, HBD 2, PSA 98.21, QED 0.73
Compound (SMILES): OC(c1ccc(Br)cc1)(c1cncnc1)C1CC1
InChIKey: SGXIWKLQNYDIKD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 305.18, ALogP 2.89, HBA 3, HBD 1, PSA 46.01, QED 0.95
Compound (SMILES): COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VSQLZYPQFJIORU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 379.39, ALogP 3.13, HBA 5, HBD 1, PSA 87.21, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIKey: ZDIDRUYEHQWJIA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.37, ALogP 4.07, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CCc2ccccc21
InChIKey: AWXLDILHUGGCBX-GXDHUFHOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.3, ALogP 3.81, HBA 3, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): COc1cccc(/C=C2\CCc3ccccc3C2=O)c1
InChIKey: BFLYDBJQMZPJGI-RVDMUPIBSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.32, ALogP 3.91, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(Cl)cc3CC[C@H]12
InChIKey: KTBSRSVHEOTHLD-DZGCQCFKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 263.77, ALogP 3.16, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): NC(C/C=C(/c1ccc(F)cc1F)c1ccccc1-c1ccccc1)C(=O)[O-].[Na+]
InChIKey: PUEYPMMRDMKBJO-NNTHFVATSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 379.41, ALogP 4.87, HBA 2, HBD 2, PSA 63.32, QED 0.64
Compound (SMILES): Cc1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(F)cc2F)cc1.[Na+]
InChIKey: KVBFOISSXOCORH-XHIXCECLSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 317.34, ALogP 3.51, HBA 2, HBD 2, PSA 63.32, QED 0.89
Compound (SMILES): NC(C/C=C(\c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F)C(=O)[O-].[Na+]
InChIKey: SONCIDWBSHPXGE-NNTHFVATSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.41, ALogP 4.87, HBA 2, HBD 2, PSA 63.32, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(F)c2-c2ccccc2)cc1
InChIKey: FUHLJNQTSZQWBE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 385.34, ALogP 3.34, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIKey: FEXGKMNZRBMJMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.4, ALogP 3.95, HBA 4, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(cccc2N(C)C)C1
InChIKey: LSYZHBPXGYVTPN-PMLIRHLVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity against human melanocortin receptor hMC1R
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 864.06, ALogP 1.36, HBA 8, HBD 9, PSA 272.02, QED 0.03
Compound (SMILES): COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC
InChIKey: JQSAYKKFZOSZGJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 468.54, ALogP 4.9, HBA 5, HBD 0, PSA 34.17, QED 0.47
Compound (SMILES): CC(C)c1cccc(/C(=C\CC(N)C(=O)[O-])c2ccc(F)cc2F)c1.[Na+]
InChIKey: KSOUQKINHNISKU-OHGISNTKSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.39, ALogP 4.32, HBA 2, HBD 2, PSA 63.32, QED 0.82
Compound (SMILES): CN(C)c1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: QSKAZCNCPOMALT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 410.42, ALogP 3.27, HBA 5, HBD 1, PSA 81.22, QED 0.72
Compound (SMILES): CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QONAWCBVRKXWKM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 413.45, ALogP 3.93, HBA 5, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(Cl)c2-c2ccc(Cl)cc2)cc1
InChIKey: XRHRZRHLXNWUTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 436.24, ALogP 4.51, HBA 4, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)CC(F)(F)F)c1C
InChIKey: CLLGOUWASYEJSI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 520.53, ALogP 5.41, HBA 7, HBD 1, PSA 101.47, QED 0.33
Compound (SMILES): N#Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1Cl
InChIKey: RWFQVGQYGYLUOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 393.25, ALogP 3.37, HBA 5, HBD 1, PSA 101.77, QED 0.74
Compound (SMILES): Cc1ccc(C(O)(c2ccccc2)c2cncnc2)cc1C
InChIKey: QKRFFDDAXWWNEI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 290.37, ALogP 3.38, HBA 3, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): OC(c1ccccc1)(c1cncnc1)c1ccc(Cl)c(Cl)c1
InChIKey: NIHUFSCGSUFGST-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.2, ALogP 4.07, HBA 3, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2cncnc2)cc1
InChIKey: QYEGTISZRWIKGU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 307.31, ALogP 2.67, HBA 5, HBD 1, PSA 89.15, QED 0.59
Compound (SMILES): CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12
InChIKey: RQTOOFIXOKYGAN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.35, ALogP 2.48, HBA 6, HBD 2, PSA 126.81, QED 0.66
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: PPJJDRHEENWOPI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 397.38, ALogP 3.21, HBA 5, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(O)cc2)cc1
InChIKey: GWKIGBPJRYWOIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.35, ALogP 2.91, HBA 5, HBD 2, PSA 98.21, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YLMZYVZMVKJGOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 412.35, ALogP 3.11, HBA 6, HBD 1, PSA 121.12, QED 0.52
Compound (SMILES): CNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIKey: DMYSIIFBWILMSH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.37, ALogP 3.61, HBA 4, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): CN(c1nc2ccccc2s1)C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1
InChIKey: OZFSWVOEXHGDES-INIZCTEOSA-N
Target: Calmodulin (SINGLE PROTEIN), Bos taurus
UniProt: P62157
Assay: Binding affinity to bovine brain CaM by FTPFACE analysis
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 433.52, ALogP 3.92, HBA 6, HBD 1, PSA 48.83, QED 0.61
Compound (SMILES): Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: UEDYWDJWTZVWJX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 382.37, ALogP 2.79, HBA 5, HBD 2, PSA 104, QED 0.68
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YUDKAOHWTPCIOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 397.38, ALogP 3.21, HBA 5, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)s2)cc1
InChIKey: TVETVUKIGCRVNH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.28, ALogP 4.03, HBA 5, HBD 1, PSA 77.98, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccncc2)cc1
InChIKey: OKOUBBVDQFHAAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 368.34, ALogP 2.6, HBA 5, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: QMNFFXRFOJIOKZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase in Pneumocystis carinii at 37 centigrade.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 251.72, ALogP 1.53, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CCc1nc(N)nc(N)c1-c1cccc(OC)c1
InChIKey: BCMQURZZONLYKB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity was evaluated as inhibition of mutant (C59R + S108N) Plasmodium falciparum DHFR-TS.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 244.3, ALogP 1.88, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): CN1C(=O)CC[C@@H]2c3ccc(Cl)cc3CC[C@@H]21
InChIKey: WQBIOEFDDDEARX-OLZOCXBDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 249.74, ALogP 2.99, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): OC(c1ccccc1)(c1ccc(C(F)(F)F)cc1)c1cncnc1
InChIKey: RFFUZOIHRIEKIC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 330.31, ALogP 3.78, HBA 3, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1Cl
InChIKey: NMOJAXQDSULNMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 411.27, ALogP 2.59, HBA 5, HBD 2, PSA 121.07, QED 0.69
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl
InChIKey: NHOWDZOIZKMVAI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 4102.04 nM (pChEMBL 5.389999866485596)
Descriptors: MW 331.2, ALogP 4.07, HBA 3, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1
InChIKey: BBOGYKPAKFQZFU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 385.34, ALogP 3.34, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)s2)cc1
InChIKey: BKFJGWJMNRLCOI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 407.83, ALogP 3.92, HBA 5, HBD 1, PSA 77.98, QED 0.71
Compound (SMILES): Cc1cc(NCc2cc(-c3ncco3)ccc2-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)no1
InChIKey: FAXAQTJCDNWXMJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 505.56, ALogP 5.32, HBA 9, HBD 2, PSA 136.29, QED 0.29
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CNc2ccncn2)c1C
InChIKey: VHHUBYWYNJXLPT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 502.56, ALogP 4.82, HBA 9, HBD 2, PSA 136.04, QED 0.31
Compound (SMILES): C[n+]1ccccc1/C=N/O.[Cl-]
InChIKey: HIGSLXSBYYMVKI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to VX-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 31390 nM (pChEMBL 4.5)
Descriptors: MW 137.16, ALogP 0.32, HBA 2, HBD 1, PSA 36.47, QED 0.26
Compound (SMILES): C/C(=C\C(N)C(=O)O)CP(=O)(O)O
InChIKey: BDYHNCZIGYIOGJ-DUXPYHPUSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of [3H]Glu binding to rat N-methyl-D-aspartic acid receptor 2A
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 209.14, ALogP -0.48, HBA 3, HBD 4, PSA 120.85, QED 0.37
Compound (SMILES): OC(c1ccc(F)cc1)(c1ccc(Cl)cc1)c1cncnc1
InChIKey: OCYZFOMLYIWENI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 314.75, ALogP 3.55, HBA 3, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cncnc1
InChIKey: PBJIUWJHFIQGEE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 329.23, ALogP 5.14, HBA 2, HBD 0, PSA 25.78, QED 0.66
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(Cl)cc3CC[C@@H]12
InChIKey: KTBSRSVHEOTHLD-UKRRQHHQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 263.77, ALogP 3.16, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc(Br)c2ccccc12
InChIKey: BCFBGMFQLQASNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine D2 receptors in rat striatum by [3H]spiperone displacement.
Measurement: Ki = 5692 nM (pChEMBL 5.25)
Descriptors: MW 513.39, ALogP 4.07, HBA 6, HBD 1, PSA 87.95, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2-c2ccc(F)cc2)cc1
InChIKey: XEWAXRCPHFULFT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.35, ALogP 2.02, HBA 5, HBD 2, PSA 115.28, QED 0.74
Compound (SMILES): N#Cc1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UUGSJYRNELHGOL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 342.36, ALogP 2.2, HBA 5, HBD 1, PSA 101.77, QED 0.79
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
InChIKey: LSPANGZZENHZNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 360.21, ALogP 4.15, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): CNCC(O)c1ccc(O)c2nc(O)sc12
InChIKey: AWWPNKWNJLNEKN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 240.28, ALogP 0.96, HBA 6, HBD 4, PSA 85.61, QED 0.64
Compound (SMILES): Cc1onc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2N(C)C(=O)CC(C)(C)C)c1C
InChIKey: AXFKGEZDVMCYEO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 522.63, ALogP 5.81, HBA 7, HBD 1, PSA 118.54, QED 0.33
Compound (SMILES): N#Cc1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(F)cc2F)cc1.[Na+]
InChIKey: BOPOHXPRWJFEFJ-FJUODKGNSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.32, ALogP 3.07, HBA 3, HBD 2, PSA 87.11, QED 0.88
Compound (SMILES): CCC(C)C(NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C
InChIKey: IEVZTPJUFMSHHO-UOBIKFCOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against endopeptidase 24.11
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 435.52, ALogP 1.5, HBA 5, HBD 5, PSA 144.83, QED 0.25
Compound (SMILES): CC(C)c1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(F)cc2F)cc1.[Na+]
InChIKey: LVXOGLBFCLZVBY-QOVZSLTQSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.39, ALogP 4.32, HBA 2, HBD 2, PSA 63.32, QED 0.82
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(Br)c2ccccc12
InChIKey: RAZKAAYRLZXGBT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Stimulation of mitogenesis in Dopamine receptor D3 transfected CHO p-5 cells
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 537.29, ALogP 5.47, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): NC(C/C=C(/c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F)C(=O)[O-].[Na+]
InChIKey: SONCIDWBSHPXGE-JHMJKTBASA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 379.41, ALogP 4.87, HBA 2, HBD 2, PSA 63.32, QED 0.64
Compound (SMILES): CC(C)c1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(-c3ccccc3)cc2)cc1.[Na+]
InChIKey: VNDIGZJCMPWYKM-RSOFWHLMSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 5.71, HBA 2, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): COc1ccc(/C(=C/CC(N)C(=O)[O-])c2ccc(C(C)C)cc2)cc1.[Na+]
InChIKey: XIZWYRYZBKOMDG-NNTHFVATSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 4.05, HBA 3, HBD 2, PSA 72.55, QED 0.8
Compound (SMILES): CCCCCN(C(=O)c1ccc(O)cc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: OURZJUVVAKFFMH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity against AT1 receptor in human adrenal tissue
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 599.7, ALogP 5.84, HBA 9, HBD 1, PSA 119.03, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cc(Br)c3ccccc3c2OC)CC1
InChIKey: SQMUNKWOFRBGIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine D2 receptors in rat striatum by [3H]spiperone displacement.
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 498.42, ALogP 4.17, HBA 5, HBD 1, PSA 54.04, QED 0.53
Compound (SMILES): Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
InChIKey: KQOXLKOJHVFTRN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human recombinant GST tagged P14KIII beta incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.35, ALogP 4.68, HBA 6, HBD 0, PSA 74.18, QED 0.58
Compound (SMILES): O[C@@H]1c2cc(OCc3ccc4ccccc4n3)ccc2OC[C@@H]1Cc1cccnc1
InChIKey: HEVNATFMGRLJPZ-DFBJGRDBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-Lipoxygenase (5-LO) in rat basophilic leukemia cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 398.46, ALogP 4.49, HBA 5, HBD 1, PSA 64.47, QED 0.54
Compound (SMILES): CCCN(c1ccncc1)n1ccc2ccccc21
InChIKey: OTPPJICEBWOCKD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 251.33, ALogP 3.72, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2COC(C)C)c1C
InChIKey: XJUXAAFCMXUBET-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human endothelin B receptor expressed in CHO cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 467.55, ALogP 5.34, HBA 7, HBD 1, PSA 107.46, QED 0.37
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: UYIFTLBWAOGQBI-BZDYCCQFSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.5, ALogP 5.12, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): COc1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(F)cc2F)cc1.[Na+]
InChIKey: ZVPVCLHGUGVYIV-XHIXCECLSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.33, ALogP 3.21, HBA 3, HBD 2, PSA 72.55, QED 0.85
Compound (SMILES): O=C(O)c1cccc(C[C@@H]2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3[C@@H]2O)c1
InChIKey: RYSLZFOZDSIPHK-VOIUYBSRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-Lipoxygenase (5-LO) in rat basophilic leukemia cells
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 465.5, ALogP 5, HBA 6, HBD 2, PSA 88.88, QED 0.42
Compound (SMILES): CC(C)c1ccc(/C(=C\CC(N)C(=O)[O-])c2cccnc2)cc1.[Na+]
InChIKey: CVAZCRQNFLDRAS-WWIHJBQESA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 310.4, ALogP 3.44, HBA 3, HBD 2, PSA 76.21, QED 0.86
Compound (SMILES): NS(=O)(=O)Cc1noc2ccccc12
InChIKey: UBQNRHZMVUUOMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Mean inhibitory constant towards human carbonic anhydrase II determined by stopped-flow method
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 212.23, ALogP 0.62, HBA 4, HBD 1, PSA 86.19, QED 0.79
Compound (SMILES): CC(C)c1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(C(C)(C)C)cc2)cc1.[Na+]
InChIKey: JLNNQRTYIUSOSQ-UNLLECTCSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.52, ALogP 5.34, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): CC(C)c1ccc(/C(=C\CC(N)C(=O)[O-])c2ccccc2F)cc1.[Na+]
InChIKey: HMJLCWZFRMMGNU-YFMOEUEHSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.4, ALogP 4.18, HBA 2, HBD 2, PSA 63.32, QED 0.84
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: DASHZBBQOARCMQ-QPJJXVBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity was determined at the Serotonin transporter labeled with radioligand [125 I] RTI-55
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 448.56, ALogP 5.4, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): CCCn1c(=O)n(CC)c(=O)c2[nH]cnc21
InChIKey: UUNPXVUWXYVOOY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 222.25, ALogP 0.32, HBA 5, HBD 1, PSA 72.68, QED 0.81
Compound (SMILES): CC(C)c1ccc(/C(=C/CC(N)C(=O)[O-])c2ccc(F)cc2F)cc1.[Na+]
InChIKey: LVXOGLBFCLZVBY-LFMIJCLESA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-1 isoform C (GlyT-1c) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.39, ALogP 4.32, HBA 2, HBD 2, PSA 63.32, QED 0.82