lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCc2c(C)nc3c(OC)cccc3c21
InChIKey: ZVCLXPNROWCWPR-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles of pig using ATPase assay with pH 7
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 320.39, ALogP 4.25, HBA 4, HBD 0, PSA 34.59, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CCN)c(F)c1
InChIKey: SMYLEWDHZPISRT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 546.55, ALogP 4.85, HBA 6, HBD 2, PSA 107.08, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CN)c(F)c1
InChIKey: LZFIHIOOLORBAJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 532.52, ALogP 4.81, HBA 6, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccc(O)cc1O
InChIKey: MACMAADVRVVHBD-VMPITWQZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
InChIKey: IKKTVWCKRXZHRN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 516.5, ALogP 4.47, HBA 6, HBD 2, PSA 116.31, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: JSMYYNOYYAOCNX-LMDOGRNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor was measured using [3H]U-69593
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 421.45, ALogP 2.39, HBA 7, HBD 2, PSA 108.96, QED 0.58
Compound (SMILES): COCCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: XRPJJJVZPOUKHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 619.72, ALogP 3.04, HBA 9, HBD 3, PSA 166.13, QED 0.13
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VRDGFJSTQSDKOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 589.69, ALogP 3.42, HBA 8, HBD 3, PSA 156.9, QED 0.16
Compound (SMILES): COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)cc1
InChIKey: GIBFSRBTDFHVKQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 463.52, ALogP 3.15, HBA 7, HBD 2, PSA 129.2, QED 0.45
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(NCc5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SEGZUCCHONUCHO-QVDUQQMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor was measured using [3H]U-69593
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 481.6, ALogP 4.1, HBA 6, HBD 3, PSA 77.85, QED 0.51
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CC)c1
InChIKey: YOOMCQRTUQTUJB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 0.07-0.59
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 288.39, ALogP 2.63, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)C)c1
InChIKey: ZXLPWFKSNFNNOW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 0.09-0.16
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 274.36, ALogP 2.24, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): C#CCNC(C)Cc1cccc(OC(=O)N(C)CCCC)c1
InChIKey: IYWJZKJJGUCNHL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 13-17
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 302.42, ALogP 3.07, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O
InChIKey: UWCVGPLTGZWHGS-ZORIOUSZSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): COc1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: YMPMBNSALFUAEJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 462.53, ALogP 3.76, HBA 6, HBD 2, PSA 116.31, QED 0.45
Compound (SMILES): CNC(c1cccc(O)c1)C(C)(C)C(=O)NCc1ccccc1
InChIKey: DLVNXVNKPOZNAC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.41, ALogP 3, HBA 3, HBD 3, PSA 61.36, QED 0.77
Compound (SMILES): CNC(c1cccc(O)c1)C(C)(C)C(=O)NCCc1ccccc1
InChIKey: LUOMARBMGVOTCK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 326.44, ALogP 3.04, HBA 3, HBD 3, PSA 61.36, QED 0.73
Compound (SMILES): C=CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
InChIKey: VPTUKIJZQGRZHS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in HIV-1 mutant resistant to TIBO(L100I) strain
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.79, ALogP 2.3, HBA 6, HBD 1, PSA 91.39, QED 0.51
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccc(C(F)(F)F)cc3)nc12
InChIKey: GDPZGQDEZJRADO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant IMPDH2 by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.27, ALogP 4.33, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c(O)cccc12
InChIKey: ZZCRCAHSCCNAPB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 3105 nM (pChEMBL 5.510000228881836)
Descriptors: MW 306.24, ALogP 3.73, HBA 4, HBD 2, PSA 66.24, QED 0.72
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(C)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: WFTUNFKSJYIJPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 574.68, ALogP 4.13, HBA 8, HBD 2, PSA 130.88, QED 0.19
Compound (SMILES): CNC(c1ccccc1)C(C)(C)C(=O)NCCc1ccccc1
InChIKey: PLNQOLJVFFNRAF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 310.44, ALogP 3.33, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1ccccc1-n1nc(C)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: KADIXLCBNDLURG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 462.53, ALogP 3.76, HBA 6, HBD 2, PSA 116.31, QED 0.45
Compound (SMILES): C#CCNCCc1cccc(OC(=O)N(C)C)c1
InChIKey: HYXHQZASJISSQN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 1.3-5.6
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 246.31, ALogP 1.51, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)N=C(C)/C(=C(/O)OCCO)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: PBRNXCWKTJNIAH-CCFHIKDMSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 620.7, ALogP 3.92, HBA 10, HBD 3, PSA 163.83, QED 0.1
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: HVJHLWDXQXIFIC-CCFHIKDMSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 604.7, ALogP 4.95, HBA 9, HBD 2, PSA 143.6, QED 0.12
Compound (SMILES): CNC(c1ccccc1)C(C)(C)C(=O)NCC1CCCCC1
InChIKey: PRJJTKSOBSDZRY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 302.46, ALogP 3.67, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CNC(c1ccccc1)C(C)(C)C(=O)NCc1ccccc1
InChIKey: ZWTVJSVNQFQXRB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 296.41, ALogP 3.29, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F
InChIKey: TYPXEIGMGZWOGB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 533.51, ALogP 4.06, HBA 6, HBD 3, PSA 133.1, QED 0.32
Compound (SMILES): C#CCN(C)CCc1cccc(OC(=O)N(C)C)c1
InChIKey: XFPHEDHECANCFF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 1.5-5.2
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 260.34, ALogP 1.85, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): C#CCNCCc1cccc(OC(=O)N(C)CCC)c1
InChIKey: FKERSMNGUWCIGY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 1.5-2.2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 274.36, ALogP 2.29, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): C#CCNCCc1cccc(OC(=O)N(C)CC)c1
InChIKey: OONWVXGETLDJLU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 1.7-3.9
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 260.34, ALogP 1.9, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(CN)c1
InChIKey: KQFAYMXIXLIVEC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 491.57, ALogP 3.21, HBA 7, HBD 3, PSA 142.33, QED 0.36
Compound (SMILES): Nc1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: YDPDYJPVIDRZBN-LMDOGRNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor was measured using [3H]U-69593
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 391.47, ALogP 2.07, HBA 6, HBD 3, PSA 91.84, QED 0.73
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc3c(c2)OCO3)CC1
InChIKey: RZKNQTFDVDQOIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 588.71, ALogP 3.24, HBA 8, HBD 3, PSA 132.22, QED 0.28
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(C)=O)C2c2ccc3c(c2)OCO3)CC1
InChIKey: SDLAGDZFGDPJLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 573.69, ALogP 3.95, HBA 8, HBD 2, PSA 106.2, QED 0.34
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(C)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: JUEGCEMTUPDDGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 588.71, ALogP 4.52, HBA 8, HBD 2, PSA 130.88, QED 0.17
Compound (SMILES): CNC(c1cccc(O)c1)C(C)(C)C(=O)NCCCc1ccccc1
InChIKey: AHTQSMPGKJEFNT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 340.47, ALogP 3.43, HBA 3, HBD 3, PSA 61.36, QED 0.65
Compound (SMILES): CNC(c1cccc(O)c1)C(C)(C)C(=O)NCC1CCCCC1
InChIKey: WLUVQLNWUAZDSM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 318.46, ALogP 3.38, HBA 3, HBD 3, PSA 61.36, QED 0.75
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(C)ccc1N
InChIKey: XIGWJQLIOYLFKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in HIV-1 mutant resistant to TIBO(L100I) strain
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.36, ALogP 1.79, HBA 6, HBD 1, PSA 91.39, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1)C(=O)c1nccs1
InChIKey: ASNCUJROIVRVPI-OALUTQOASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of trypsin
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 484.63, ALogP 2.09, HBA 6, HBD 4, PSA 141.27, QED 0.16
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(CNc5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JYIWFCDCZGICHX-QVDUQQMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor was measured using [3H]U-69593
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 481.6, ALogP 4.1, HBA 6, HBD 3, PSA 77.85, QED 0.51
Compound (SMILES): CCOC(=O)c1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: GZKCUSKJYBMNIU-QTYVQNMISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor was measured using [3H]U-69593
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 448.52, ALogP 2.66, HBA 7, HBD 2, PSA 92.12, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc(O)cc2)n1
InChIKey: OUCSIVJSDQZNMB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 448.5, ALogP 3.45, HBA 6, HBD 3, PSA 127.31, QED 0.43
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-n5cccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: AQPCHMHRVHPFAE-NVSKSXHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor was measured using [3H]U-69593
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 441.53, ALogP 3.28, HBA 6, HBD 2, PSA 70.75, QED 0.65
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(O)(c3ccccc3)CC2)=C(C)N1
InChIKey: ITROEMUZOALOMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 533.63, ALogP 2.8, HBA 7, HBD 4, PSA 150.83, QED 0.22
Compound (SMILES): COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)cc1
InChIKey: JSJQUUOZSGSQMO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 480.52, ALogP 3.9, HBA 6, HBD 2, PSA 116.31, QED 0.43
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIKey: JARIZJJOVRIIQG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in HIV-1 mutant resistant to TIBO(L100I) strain
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.34, ALogP 2.12, HBA 7, HBD 0, PSA 108.51, QED 0.47
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(CN)c1
InChIKey: CDQDSUSZBIFPBX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 545.54, ALogP 3.93, HBA 7, HBD 3, PSA 142.33, QED 0.32
Compound (SMILES): NC(N)=CCCSCC(CS)C(=O)O
InChIKey: CCERQBAQGHKARC-UHFFFAOYSA-N
Target: Carboxypeptidase M (SINGLE PROTEIN), Homo sapiens
UniProt: P14384
Assay: In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 236.36, ALogP 0.5, HBA 5, HBD 4, PSA 89.34, QED 0.38
Compound (SMILES): O=C1NCc2c3c(c4[nH]c5ccccc5c4c21)Cc1ccccc1-3
InChIKey: ABMSAGZBJYEZGT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 310.36, ALogP 4.14, HBA 1, HBD 2, PSA 44.89, QED 0.44
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccccc2O)n1
InChIKey: PFGIYBCUVNRZKQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 448.5, ALogP 3.45, HBA 6, HBD 3, PSA 127.31, QED 0.43
Compound (SMILES): CCOC(=O)CC(=O)Nc1ccc(Cl)cc1S(=O)(=O)n1cccc1C(=O)OCC
InChIKey: RZVGLEGUQLDRRR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in HIV-1 mutant resistant to TIBO(L100I) strain
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.88, ALogP 2.45, HBA 8, HBD 1, PSA 120.77, QED 0.49
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)CC
InChIKey: FSBHLSINBYYIIF-SNPVRQPZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 359.6, ALogP 7.05, HBA 1, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](C)CC
InChIKey: FSBHLSINBYYIIF-HRJYBQMVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 377.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 359.6, ALogP 7.05, HBA 1, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCCl
InChIKey: QPBVZTQMIRREQE-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 380.02, ALogP 6.88, HBA 1, HBD 1, PSA 29.1, QED 0.17
Compound (SMILES): C#CCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: JEBXKPDQLHOFKK-GKFVBPDJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 from mouse spleen membranes using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 341.54, ALogP 5.88, HBA 1, HBD 1, PSA 29.1, QED 0.22
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: SNGBYOSTSPYKJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 559.67, ALogP 3.44, HBA 7, HBD 3, PSA 147.67, QED 0.23
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(C(=O)Oc3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: RZIZBETWVGIROJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 637.74, ALogP 4.46, HBA 8, HBD 3, PSA 156.9, QED 0.09
Compound (SMILES): CN1CCCC(C)(c2cccc(O)c2)C1
InChIKey: IBRMGIQKMQEATN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor affinity against the Opioid receptor delta 1 by using the curve-fitting program LIGAND
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 205.3, ALogP 2.38, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CC1(c2cccc(O)c2)CCCN(CC2CC2)C1
InChIKey: BFJGDYASFRFDRK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor affinity against the Opioid receptor delta 1 by using the curve-fitting program LIGAND
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 245.37, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C=CCN1CCCC(C)(c2cccc(O)c2)C1
InChIKey: PDNXCHZQJQBVIV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor affinity against the Opioid receptor delta 1 by using the curve-fitting program LIGAND
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 231.34, ALogP 2.93, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1NC(=O)CC
InChIKey: UCQSWSSAMLXKRN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in HIV-1 mutant resistant to TIBO(L100I) strain
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.84, ALogP 2.9, HBA 6, HBD 1, PSA 94.47, QED 0.77
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCCC1
InChIKey: MRGFIKKMPYGMGF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 416.88, ALogP 4.65, HBA 6, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OCCOC
InChIKey: XTELADPHRDQWCD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.86, ALogP 4.22, HBA 7, HBD 1, PSA 74.73, QED 0.49
Compound (SMILES): COCCOc1cc2ncnc(Nc3cc(O)c(Cl)cc3F)c2cc1OC
InChIKey: UCSSQROSBFPVKH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 393.8, ALogP 3.91, HBA 7, HBD 2, PSA 85.73, QED 0.59
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c(CN)c1
InChIKey: SBWNTOAALXMENS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 544.56, ALogP 4.68, HBA 7, HBD 2, PSA 116.31, QED 0.35
Compound (SMILES): O=C(/C=C/C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: AJIAOWVCYKDFGH-KBJNHENKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U-69593 radioligand
Measurement: Ki = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 702.98, ALogP 8.47, HBA 6, HBD 0, PSA 59.08, QED 0.16
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1-c1ccccc1
InChIKey: KFJOAXDOAYZVOY-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Compound was tested for inhibition of porcine secretory pancreatic Phospholipase A2
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 442.47, ALogP 3.8, HBA 5, HBD 2, PSA 111.62, QED 0.32
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: FBGWHCFPQBQYNU-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Compound was tested for inhibition of porcine secretory pancreatic Phospholipase A2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.37, ALogP 2.13, HBA 5, HBD 2, PSA 111.62, QED 0.49
Compound (SMILES): COc1ccc(CN2CCc3nc4nc(N)nc(N)c4cc3C2)cc1
InChIKey: DFUWEQVEBOXBPG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii (tg) Dihydrofolate reductase (DHFR)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 336.4, ALogP 1.76, HBA 7, HBD 2, PSA 103.18, QED 0.75
Compound (SMILES): Nc1nc(N)c2cc3c(nc2n1)CCN(C(=O)OCc1ccccc1)C3
InChIKey: KNMOJBKUTVKLMX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii (tg) Dihydrofolate reductase (DHFR)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 350.38, ALogP 1.88, HBA 7, HBD 2, PSA 120.25, QED 0.72
Compound (SMILES): C[C@@H]1CN(C/C=C/c2ccccc2)CC[C@]1(C)c1cccc(O)c1
InChIKey: SUIRCGLIUIROIR-FIHPSEJCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [35S]GTP-gamma-S, binding from Opioid receptor mu 1 in Guinea pig Caudate stimulated by DAMGO
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 321.46, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=S(=O)(Nc1ccncc1Oc1ccccc1)C(F)(F)F
InChIKey: CCVDPDRPPMKLTE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 318.28, ALogP 3.14, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): Nc1nc(N)c2cc3c(nc2n1)CCN(Cc1ccc(Cl)cc1Cl)C3
InChIKey: HDEAPWLQMIYFKW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii (tg) Dihydrofolate reductase (DHFR)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 375.26, ALogP 3.05, HBA 6, HBD 2, PSA 93.95, QED 0.72
Compound (SMILES): N[C@H](CCS(=O)(=O)O)[C@@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIKey: VWCXFZYAOLHQOH-CBBWQLFWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Binding affinity against Angiotensin I converting enzyme from rat testis
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 557.63, ALogP -1.83, HBA 10, HBD 8, PSA 250.49, QED 0.09
Compound (SMILES): O=C(CCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: XZOSATCOBKLHCF-YPMSWROLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 705, ALogP 8.69, HBA 6, HBD 0, PSA 59.08, QED 0.19
Compound (SMILES): O=C(CCCCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: WFMQFEDXEBTDHZ-NTASORKHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 817.21, ALogP 11.82, HBA 6, HBD 0, PSA 59.08, QED 0.09
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccc(C(=O)Nc4ccc(O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)o1
InChIKey: NLGSHZDQUKRUEL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-hydroxytryptamine reuptake
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 483.57, ALogP 4.73, HBA 7, HBD 2, PSA 94.73, QED 0.4
Compound (SMILES): Oc1c(Br)cc(Br)cc1Oc1c(O)c(Br)c(Br)c(Br)c1Br
InChIKey: OMYZFHYKAPRFFQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against recombinant human aldose reductase (ALR2) was determined
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 675.58, ALogP 7.47, HBA 3, HBD 2, PSA 49.69, QED 0.26
Compound (SMILES): Oc1c(Br)cc(Br)cc1Oc1c(Br)cc(Br)c(Br)c1O
InChIKey: OBMWDTFRQJRRIM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-lipoxygenase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 596.69, ALogP 6.7, HBA 3, HBD 2, PSA 49.69, QED 0.38
Compound (SMILES): O=C(NCCOC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: AGFZKGRTVAVKSP-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Evaluated against recombinant human Protein kinase C gamma
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 481.41, ALogP 2.02, HBA 9, HBD 6, PSA 190.69, QED 0.16
Compound (SMILES): Nc1cc2nc3ccccc3oc-2cc1=O
InChIKey: RDJXPXHQENRCNG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 212.21, ALogP 1.88, HBA 4, HBD 1, PSA 69.12, QED 0.46
Compound (SMILES): O=C(OCC(Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: PQWWKDOKHDWZBH-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Evaluated against recombinant human Protein kinase C gamma
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 607.59, ALogP 3.18, HBA 10, HBD 6, PSA 207.76, QED 0.11
Compound (SMILES): CC(CCc1ccc(O)cc1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: TXVBBLNFLUZGIT-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Evaluated against recombinant human Protein kinase C gamma
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 466.44, ALogP 3.62, HBA 8, HBD 5, PSA 161.59, QED 0.25
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCCOc2ccccc2)c1Cl
InChIKey: CBUNQTSLJBKXPU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of the wild type murine Prostaglandin G/H synthase 2 wild-type enzyme
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.32, ALogP 5.85, HBA 3, HBD 2, PSA 50.36, QED 0.48
Compound (SMILES): CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O
InChIKey: WIGIZIANZCJQQY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 490.63, ALogP 3.07, HBA 5, HBD 3, PSA 124.68, QED 0.54
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DVQGHYMQIXFLEX-FPNDJTSKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Binding affinity against Angiotensin I converting enzyme from rat testis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 421.47, ALogP -0.95, HBA 7, HBD 7, PSA 196.12, QED 0.18
Compound (SMILES): Nc1nc(N)c2cc3c(nc2n1)CCN(Cc1ccc(Cl)c(Cl)c1)C3
InChIKey: CIMZNQGMRUUJFW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii (tg) Dihydrofolate reductase (DHFR)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 375.26, ALogP 3.05, HBA 6, HBD 2, PSA 93.95, QED 0.72
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc(Cl)c1
InChIKey: NFFDUBFVBHVZQY-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Compound was tested for inhibition of porcine secreted pancreatic PLA2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.85, ALogP 3.04, HBA 5, HBD 2, PSA 111.62, QED 0.43
Compound (SMILES): CS(=O)(=O)NC(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1
InChIKey: WMWXMWABKUQJNC-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Evaluated against recombinant human Protein kinase C gamma
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 545.52, ALogP 1.76, HBA 10, HBD 6, PSA 207.76, QED 0.16
Compound (SMILES): O=C(OC[C@@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: PQWWKDOKHDWZBH-LJQANCHMSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Evaluated against recombinant human Protein kinase C gamma
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 607.59, ALogP 3.18, HBA 10, HBD 6, PSA 207.76, QED 0.11
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: BHLXTPHDSZUFHR-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Compound was tested for inhibition of porcine secretory pancreatic PLA2
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 380.4, ALogP 2.38, HBA 5, HBD 2, PSA 111.62, QED 0.46
Compound (SMILES): O=C1COc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)ccc2N1
InChIKey: UFFHNEZNXKJHFB-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma2 receptor (unknown origin)
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 357.84, ALogP 2.99, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1
InChIKey: FTMQGFFVKGHYEQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 0.11-0.57
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 342.48, ALogP 3.95, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CCCCCC)c1
InChIKey: YNBUJXJHKVCTQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 0.8-2.9
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 344.5, ALogP 4.19, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OS(=O)(=O)C(F)(F)F)c(N5CCN(C)CC5)c4)cc3)c(C)c2)no1
InChIKey: PGZMFZSVWPPODZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-hydroxytryptamine reuptake
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 615.63, ALogP 5.25, HBA 9, HBD 1, PSA 117.87, QED 0.22
Compound (SMILES): O=C(OC[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: PQWWKDOKHDWZBH-IBGZPJMESA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Evaluated against recombinant human Protein kinase C gamma
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 607.59, ALogP 3.18, HBA 10, HBD 6, PSA 207.76, QED 0.11
Compound (SMILES): O=C(OCC(Cc1ccc(O)cc1)NS(=O)(=O)c1ccc2ccccc2c1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: CHWIXPJSXKQFCT-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Evaluated against recombinant human Protein kinase C gamma
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 657.65, ALogP 4.34, HBA 10, HBD 6, PSA 207.76, QED 0.09
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): Cc1cccc(C)c1OC[C@H](C)N
InChIKey: VLPIATFUUWWMKC-JTQLQIEISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 179.26, ALogP 2.03, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): O=C(NC(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: VPEJFQOFLQHCIE-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Evaluated against recombinant human Protein kinase C gamma
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 587.54, ALogP 3.34, HBA 10, HBD 7, PSA 210.92, QED 0.11
Compound (SMILES): CC1=C(C#Cc2ccc3cc(C(=O)O)ccc3c2)C(C)(C)CCC1
InChIKey: CLVSDTWUASDNAN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation of retinoid X receptor RXR alpha; not active
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 5.42, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-c3ccc(-c4nnc(C)o4)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: JKUCDLNLWFSEAR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-hydroxytryptamine reuptake
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 533.65, ALogP 4.58, HBA 8, HBD 1, PSA 100.8, QED 0.37
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: CABBMMXFOOZVMS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human CCK1 receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 605.65, ALogP 5.03, HBA 5, HBD 3, PSA 139.36, QED 0.24
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OCCF)c(N5CCN(C)CC5)c4)cc3)c(C)c2)no1
InChIKey: DUMFBDNWYSCVRA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-hydroxytryptamine reuptake
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 529.62, ALogP 5.37, HBA 7, HBD 1, PSA 83.73, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(C(N)=O)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: VFXRXIHKXXMGNA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-hydroxytryptamine reuptake
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.56, ALogP 3.77, HBA 5, HBD 2, PSA 87.9, QED 0.59
Compound (SMILES): CN(C)C(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1
InChIKey: WQSCDMQTCWOCID-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Evaluated against recombinant human Protein kinase C gamma
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 495.48, ALogP 2.77, HBA 9, HBD 5, PSA 164.83, QED 0.22
Compound (SMILES): CC1=C(/C=C/C#Cc2ccccc2C(=O)O)C(C)(C)CCC1
InChIKey: XJDWNAKSTIPXAY-NTUHNPAUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation of retinoid X receptor RXR alpha; not active
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.39, ALogP 4.82, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(C(=N)N)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: LBFHWQWAWLKTEK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-hydroxytryptamine reuptake
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 457.58, ALogP 3.96, HBA 5, HBD 3, PSA 94.68, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4nnc(C)o4)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: QXLNAYIFEMXTDZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-hydroxytryptamine reuptake
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 497.6, ALogP 5.03, HBA 7, HBD 1, PSA 83.73, QED 0.4
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OS(C)(=O)=O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)o1
InChIKey: FRSKIBLQHPOBGH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-hydroxytryptamine reuptake
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 561.66, ALogP 4.36, HBA 9, HBD 1, PSA 117.87, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@@H](OC(=O)c3cc(O)c(C(=O)c4c(O)cccc4C(=O)O)c(O)c3)[C@H](NC(=O)c3ccc(O)cc3)C2)cc1
InChIKey: HYMQDYSTAVHSCZ-VAVYLYDRSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Evaluated against recombinant human Protein kinase C gamma
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 704.71, ALogP 3.56, HBA 11, HBD 6, PSA 228.07, QED 0.11
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC[C@@H](Cc2ccc(O)cc2)NS(=O)(=O)c2ccccc2)cc1O
InChIKey: QYEKPILGAVXHQH-HXUWFJFHSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Evaluated against recombinant human Protein kinase C gamma
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 621.62, ALogP 3.27, HBA 11, HBD 5, PSA 196.76, QED 0.12
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)no1
InChIKey: OXWCQAJYVSZJIP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-hydroxytryptamine reuptake
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.57, ALogP 4.73, HBA 7, HBD 2, PSA 94.73, QED 0.4
Compound (SMILES): O=C(OCC(COc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: ZMNWXCJLFBVMEJ-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Evaluated against recombinant human Protein kinase C gamma
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 623.59, ALogP 3.02, HBA 11, HBD 6, PSA 216.99, QED 0.1
Compound (SMILES): O=C(OCC(NS(=O)(=O)c1ccccc1)c1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: VMKYWYSMWRGVAG-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Evaluated against recombinant human Protein kinase C gamma
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 593.57, ALogP 3.31, HBA 10, HBD 6, PSA 207.76, QED 0.12