lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OCCCCc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: ORVUCMUEXPKXML-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 466.44, ALogP 3.62, HBA 8, HBD 5, PSA 161.59, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CN)cc1
InChIKey: GSPLBMSOTFGRNO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Tested in vitro for inhibition of rabbit Coagulation factor X
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 514.53, ALogP 4.67, HBA 6, HBD 2, PSA 107.08, QED 0.39
Compound (SMILES): NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: QTOOBBSLGMTGLR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Tested in vitro for inhibition of rabbit Coagulation factor X
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 515.52, ALogP 3.92, HBA 6, HBD 3, PSA 133.1, QED 0.36
Compound (SMILES): O=C(O)CC(Cc1ccccc1)C(=O)O
InChIKey: GTOFKXZQQDSVFH-UHFFFAOYSA-N
Target: Mast cell carboxypeptidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P15088
Assay: The compound was evaluated for the inhibition of Carboxypeptidase A
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 208.21, ALogP 1.4, HBA 2, HBD 2, PSA 74.6, QED 0.77
Compound (SMILES): COc1cccc2c(O)nc(-c3ccc(N)cc3)nc12
InChIKey: OEJHWPFKCMOXFG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 267.29, ALogP 2.59, HBA 5, HBD 2, PSA 81.26, QED 0.7
Compound (SMILES): O=C(OC1COc2cc(O)cc(O)c2C1)c1cc(O)c(O)c(O)c1
InChIKey: JHAUIQDZLXLNSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for its ability to inhibit HIV-1 reverse transcriptase strand transfer using A17 double mutant HIV-1-RT enzyme
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 334.28, ALogP 1.38, HBA 8, HBD 5, PSA 136.68, QED 0.41
Compound (SMILES): CCc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccccc2[S@+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NSRJRZGIVAVYNI-UDKJZQBVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro binding affinity towards human Tachykinin receptor 2 was determined by using [125I]NKA as a radioligand
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 660.71, ALogP 8.44, HBA 4, HBD 0, PSA 70.4, QED 0.16
Compound (SMILES): O=c1oc2ccccc2cc1O
InChIKey: MJKVTPMWOKAVMS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO Y224F mutant expressed in Escherichia coli BL21(DE3) using D-alanine as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RXAACDRLBPKKHH-YGXYGYJOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 766.9, ALogP 0.87, HBA 7, HBD 10, PSA 266.28, QED 0.07
Compound (SMILES): O=C(OC1COc2ccccc2C1)c1cc(O)c(O)c(O)c1
InChIKey: DHZFJGMXZNYFJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for its ability to inhibit HIV-1 reverse transcriptase strand transfer using A17 double mutant HIV-1-RT enzyme
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 302.28, ALogP 1.96, HBA 6, HBD 3, PSA 96.22, QED 0.58
Compound (SMILES): CC(=O)c1cc2ccccc2oc1=O
InChIKey: CSPIFKKOBWYOEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 188.18, ALogP 2, HBA 3, HBD 0, PSA 47.28, QED 0.51
Compound (SMILES): O=C(OCCc1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QXRABVWZNGKJQT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for its ability to inhibit HIV-1 reverse transcriptase strand transfer using A17 double mutant HIV-1-RT enzyme
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 306.27, ALogP 1.61, HBA 7, HBD 5, PSA 127.45, QED 0.43
Compound (SMILES): CC1=C(/C=C/C#Cc2cccc(C(=O)O)c2)C(C)(C)CCC1
InChIKey: LIFPWEGANPHLQB-LFYBBSHMSA-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): CC1=C(/C=C/C#Cc2ccc(C(=O)O)cc2)C(C)(C)CCC1
InChIKey: BNVDMMYUHOFRII-WEVVVXLNSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity towards retinoic acid receptor beta was determined using [3H]ATRA (5 nM) as radioligand
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 294.39, ALogP 4.82, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): C#CCNC(C)Cc1cccc(OC(=O)N(C)CCC)c1
InChIKey: RCRBGLVNYDDALK-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 0.08-0.38
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 288.39, ALogP 2.68, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): C#CCNC(C)Cc1cccc(OC(=O)N(C)CC)c1
InChIKey: RLJGNKUWFSRASJ-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 9.5-17.2
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 274.36, ALogP 2.29, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): C#CCNC(C)Cc1cccc(OC(=O)N(C)C)c1
InChIKey: JVHQRHHNABNBOK-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 4.8-6.9
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 260.34, ALogP 1.9, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): O=C(OCCCc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: DWKWEQIKOVHMQW-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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 452.42, ALogP 3.23, HBA 8, HBD 5, PSA 161.59, QED 0.2
Compound (SMILES): O=C(NC(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1)c1ccccc1
InChIKey: WKLWTTAEKXMDBA-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Evaluated against recombinant human Protein kinase C epsilon
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 571.54, ALogP 3.64, HBA 9, HBD 6, PSA 190.69, QED 0.12
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OCCCc2ccc(O)cc2)cc1O
InChIKey: PEHFMYWGWHPKOC-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 466.44, ALogP 3.32, HBA 9, HBD 4, PSA 150.59, QED 0.22
Compound (SMILES): O=C(OC1COc2cc(O)cc(O)c2C1)c1ccc(O)c(O)c1
InChIKey: KYCOPOHRIRSVPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for its ability to inhibit HIV-1 reverse transcriptase strand transfer using A17 double mutant HIV-1-RT enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.28, ALogP 1.67, HBA 7, HBD 4, PSA 116.45, QED 0.49
Compound (SMILES): COc1cc(OC)c2c(c1)OCC(OC(=O)c1cc(O)c(O)c(O)c1)C2
InChIKey: QEWXEVYMYZMESU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for its ability to inhibit HIV-1 reverse transcriptase strand transfer using A17 double mutant HIV-1-RT enzyme
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 362.33, ALogP 1.98, HBA 8, HBD 3, PSA 114.68, QED 0.56
Compound (SMILES): COC(=O)/C=C/c1ccc(O)cc1
InChIKey: NITWSHWHQAQBAW-QPJJXVBHSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 178.19, ALogP 1.58, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CNCC#Cc1cccnc1
InChIKey: NTEDXDYFBMNKGE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 146.19, ALogP 0.65, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): O=C(OCCc1ccccc1)c1cc(O)c(O)c(O)c1
InChIKey: UHPALUGVFOSLRU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.27, ALogP 2.2, HBA 5, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: CAAOWRJNPRFDJE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for recombinant human Alpha-2A adrenergic receptor using [3H]rauwolscine as radioligand.
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 589.69, ALogP 3.29, HBA 8, HBD 3, PSA 142.91, QED 0.17
Compound (SMILES): COC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
InChIKey: CFLIUILCSZVHJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Inhibitory activity against HIV rRT activity in HIV-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 314.75, ALogP 1.75, HBA 6, HBD 1, PSA 91.39, QED 0.69
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1NC(C)=O
InChIKey: KDRUOLUGIPIVOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Inhibitory activity against HIV rRT activity in HIV-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.81, ALogP 2.51, HBA 6, HBD 1, PSA 94.47, QED 0.82
Compound (SMILES): COc1ccccc1N1CCc2c(C)nc3c(OC)cccc3c21
InChIKey: ZVCLXPNROWCWPR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
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-c2ccccc2CN)c(F)c1
InChIKey: LZFIHIOOLORBAJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Tested in vitro for inhibition of rabbit Coagulation factor X
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
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: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
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), Homo sapiens
UniProt: P27338
Assay: Displacement of 14C-phenylethylamine from MAO-B (unknown origin) preincubated for 60 mins followed by substrate addition measured after 20 mins in presence of clorgyline by liquid scintillation counting method
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] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 0.3-1.2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 0.2-0.8
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): C=CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
InChIKey: VPTUKIJZQGRZHS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Inhibitory activity against HIV rRT activity in HIV-2
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: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) after 1 hr by spectrophotometry
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 304.27, ALogP 4.33, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): C#CCNCCc1cccc(OC(=O)N(C)C)c1
InChIKey: HYXHQZASJISSQN-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 11-52
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 246.31, ALogP 1.51, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F
InChIKey: TYPXEIGMGZWOGB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Tested in vitro for inhibition of rabbit Coagulation factor X
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 533.51, ALogP 4.06, HBA 6, HBD 3, PSA 133.1, QED 0.32
Compound (SMILES): C#CCNCCc1cccc(OC(=O)N(C)CCC)c1
InChIKey: FKERSMNGUWCIGY-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 0.19-0.44
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 5.8-10.5
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 260.34, ALogP 1.9, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(C)ccc1N
InChIKey: XIGWJQLIOYLFKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Inhibitory activity against HIV rRT activity in HIV-2
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): Oc1ccc2c3c1O[C@H]1c4ncc(-n5cccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: AQPCHMHRVHPFAE-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity on agonist stimulated [35S]GTP-gamma-S, binding in guinea pig caudate membranes (10 uM SNC-80 as the agonist ligand for delta-receptor)
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 441.53, ALogP 3.28, HBA 6, HBD 2, PSA 70.75, QED 0.65
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIKey: JARIZJJOVRIIQG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Inhibitory activity against HIV rRT activity in HIV-2
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): O=C1NCc2c3c(c4[nH]c5ccccc5c4c21)Cc1ccccc1-3
InChIKey: ABMSAGZBJYEZGT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: Inhibition of GST-MLK2
Measurement: IC50 = 2664 nM (pChEMBL 5.570000171661377)
Descriptors: MW 310.36, ALogP 4.14, HBA 1, HBD 2, PSA 44.89, QED 0.44
Compound (SMILES): CCOC(=O)CC(=O)Nc1ccc(Cl)cc1S(=O)(=O)n1cccc1C(=O)OCC
InChIKey: RZVGLEGUQLDRRR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Inhibitory activity against HIV rRT activity in HIV-2
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): CN1CCCC(C)(c2cccc(O)c2)C1
InChIKey: IBRMGIQKMQEATN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Opioid receptor affinity against Opioid receptor kappa 1 by using the curve-fitting program LIGAND
Measurement: Kd = 625 nM (pChEMBL 6.199999809265137)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Opioid receptor affinity against Opioid receptor kappa 1 by using the curve-fitting program LIGAND
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Opioid receptor affinity against Opioid receptor kappa 1 by using the curve-fitting program LIGAND
Measurement: Kd = 137 nM (pChEMBL 6.860000133514404)
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 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Inhibitory activity against HIV rRT activity in HIV-2
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): 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 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 = 2.3 nM (pChEMBL 8.640000343322754)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human group IB PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human recombinant sPLA2 G1B
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 366.37, ALogP 2.13, HBA 5, HBD 2, PSA 111.62, QED 0.49
Compound (SMILES): C[C@@H]1CN(C/C=C/c2ccccc2)CC[C@]1(C)c1cccc(O)c1
InChIKey: SUIRCGLIUIROIR-FIHPSEJCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [35S]GTP-gamma-S, binding from Opioid receptor delta 1 in Guinea pig Caudate stimulated by SNC80
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 321.46, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.88
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cell membranes was determined
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity was determined in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor mu 1 in chinese Hamster Ovary (CHO)membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 817.21, ALogP 11.82, HBA 6, HBD 0, PSA 59.08, QED 0.09
Compound (SMILES): Oc1c(Br)cc(Br)cc1Oc1c(O)c(Br)c(Br)c(Br)c1Br
InChIKey: OMYZFHYKAPRFFQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-lipoxygenase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 675.58, ALogP 7.47, HBA 3, HBD 2, PSA 49.69, QED 0.26
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 delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Evaluated against recombinant human Protein kinase C delta
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
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: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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 delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Evaluated against recombinant human Protein kinase C delta
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Evaluated against recombinant human Protein kinase C delta
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 466.44, ALogP 3.62, HBA 8, HBD 5, PSA 161.59, QED 0.25
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: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 490.63, ALogP 3.07, HBA 5, HBD 3, PSA 124.68, QED 0.54
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 delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Evaluated against recombinant human Protein kinase C delta
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
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 delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Evaluated against recombinant human Protein kinase C delta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at Dopamine receptor D4 in CHO cells by radioligand displacement.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
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)CCCCCC)c1
InChIKey: YNBUJXJHKVCTQX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated 60 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 344.5, ALogP 4.19, HBA 3, HBD 0, PSA 32.78, QED 0.47
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 delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Evaluated against recombinant human Protein kinase C delta
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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 delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Evaluated against recombinant human Protein kinase C delta
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 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 = 39810.72 nM (pChEMBL 4.400000095367432)
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 delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Evaluated against recombinant human Protein kinase C delta
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 587.54, ALogP 3.34, HBA 10, HBD 7, PSA 210.92, QED 0.11
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), Cavia porcellus
UniProt: Q63931
Assay: Agonist activity at CCK1 receptor assessed as stimulation of contraction in guinea pig gallbladder
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 605.65, ALogP 5.03, HBA 5, HBD 3, PSA 139.36, QED 0.24
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 delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Evaluated against recombinant human Protein kinase C delta
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 495.48, ALogP 2.77, HBA 9, HBD 5, PSA 164.83, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(C(=N)N)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: LBFHWQWAWLKTEK-UHFFFAOYSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of human TMPRSS2
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 457.58, ALogP 3.96, HBA 5, HBD 3, PSA 94.68, QED 0.38
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 delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Evaluated against recombinant human Protein kinase C delta
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
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 delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Evaluated against recombinant human Protein kinase C delta
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 621.62, ALogP 3.27, HBA 11, HBD 5, PSA 196.76, QED 0.12
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 delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Evaluated against recombinant human Protein kinase C delta
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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 delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Evaluated against recombinant human Protein kinase C delta
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 593.57, ALogP 3.31, HBA 10, HBD 6, PSA 207.76, QED 0.12
Compound (SMILES): O=C(OCCCCc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: ORVUCMUEXPKXML-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Evaluated against recombinant human Protein kinase C delta
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 466.44, ALogP 3.62, HBA 8, HBD 5, PSA 161.59, QED 0.18
Compound (SMILES): O=C(O)CC(Cc1ccccc1)C(=O)O
InChIKey: GTOFKXZQQDSVFH-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A1
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 208.21, ALogP 1.4, HBA 2, HBD 2, PSA 74.6, QED 0.77
Compound (SMILES): CCc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccccc2[S@+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NSRJRZGIVAVYNI-UDKJZQBVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards human Tachykinin receptor 1 was determined by using [3H]SP as a radioligand
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 660.71, ALogP 8.44, HBA 4, HBD 0, PSA 70.4, QED 0.16
Compound (SMILES): O=c1oc2ccccc2cc1O
InChIKey: MJKVTPMWOKAVMS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-alanine as substrate by colorimetric assay
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): CC(=O)c1cc2ccccc2oc1=O
InChIKey: CSPIFKKOBWYOEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 188.18, ALogP 2, HBA 3, HBD 0, PSA 47.28, QED 0.51
Compound (SMILES): CC1=C(/C=C/C#Cc2ccc(C(=O)O)cc2)C(C)(C)CCC1
InChIKey: BNVDMMYUHOFRII-WEVVVXLNSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity towards retinoic acid receptor gamma was determined using [3H]ATRA (5 nM) as radioligand
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 294.39, ALogP 4.82, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): O=C(OCCCc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: DWKWEQIKOVHMQW-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Evaluated against recombinant human Protein kinase C delta
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.42, ALogP 3.23, HBA 8, HBD 5, PSA 161.59, QED 0.2
Compound (SMILES): O=C(NC(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1)c1ccccc1
InChIKey: WKLWTTAEKXMDBA-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Evaluated against recombinant human Protein kinase C eta
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 571.54, ALogP 3.64, HBA 9, HBD 6, PSA 190.69, QED 0.12
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OCCCc2ccc(O)cc2)cc1O
InChIKey: PEHFMYWGWHPKOC-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Evaluated against recombinant human Protein kinase C delta
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 466.44, ALogP 3.32, HBA 9, HBD 4, PSA 150.59, QED 0.22
Compound (SMILES): COC(=O)/C=C/c1ccc(O)cc1
InChIKey: NITWSHWHQAQBAW-QPJJXVBHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 178.19, ALogP 1.58, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CNCC#Cc1cccnc1
InChIKey: NTEDXDYFBMNKGE-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 146.19, ALogP 0.65, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): O=C(OCCc1ccccc1)c1cc(O)c(O)c(O)c1
InChIKey: UHPALUGVFOSLRU-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.27, ALogP 2.2, HBA 5, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: CAAOWRJNPRFDJE-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity for recombinant human Alpha-2B adrenergic receptor using [3H]rauwolscine as radioligand.
Measurement: Ki = 1281 nM (pChEMBL 5.889999866485596)
Descriptors: MW 589.69, ALogP 3.29, HBA 8, HBD 3, PSA 142.91, QED 0.17
Compound (SMILES): COc1ccccc1N1CCc2c(C)nc3c(OC)cccc3c21
InChIKey: ZVCLXPNROWCWPR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.39, ALogP 4.25, HBA 4, HBD 0, PSA 34.59, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccc(O)cc1O
InChIKey: MACMAADVRVVHBD-VMPITWQZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte assessed as potentiation of 200 uM ACh-induced current at holding potential of -80 mV by electrophysiology
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CC)c1
InChIKey: YOOMCQRTUQTUJB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 60 mins by Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 288.39, ALogP 2.63, HBA 3, HBD 0, PSA 32.78, 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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccc(C(F)(F)F)cc3)nc12
InChIKey: GDPZGQDEZJRADO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human tankyrase2 after 2 hrs by spectrophotometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 304.27, ALogP 4.33, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F
InChIKey: TYPXEIGMGZWOGB-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Tested in vitro for inhibition of human plasma Kallikriene
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 533.51, ALogP 4.06, HBA 6, HBD 3, PSA 133.1, QED 0.32
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-n5cccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: AQPCHMHRVHPFAE-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity on agonist stimulated [35S]GTP-gamma-S, binding in guinea pig caudate membranes (10 uM DAMGO as the agonist ligand for Mu-receptor)
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 441.53, ALogP 3.28, HBA 6, HBD 2, PSA 70.75, QED 0.65
Compound (SMILES): O=C1NCc2c3c(c4[nH]c5ccccc5c4c21)Cc1ccccc1-3
InChIKey: ABMSAGZBJYEZGT-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of DLK
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.36, ALogP 4.14, HBA 1, HBD 2, PSA 44.89, QED 0.44
Compound (SMILES): CN1CCCC(C)(c2cccc(O)c2)C1
InChIKey: IBRMGIQKMQEATN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor mu 1 affinity against the receptor site model site 1 (mu1) by using the curve-fitting program LIGAND
Measurement: Kd = 132 nM (pChEMBL 6.880000114440918)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor mu 1 affinity against the receptor site model site 1 (mu1) by using the curve-fitting program LIGAND
Measurement: Kd = 32 nM (pChEMBL 7.5)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor mu 1 affinity against the receptor site model site 1 (mu1) by using the curve-fitting program LIGAND
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 231.34, ALogP 2.93, HBA 2, HBD 1, PSA 23.47, QED 0.81
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 in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0Y2
Assay: Inhibition of mouse recombinant sPLA2 G1B
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 366.37, ALogP 2.13, HBA 5, HBD 2, PSA 111.62, QED 0.49
Compound (SMILES): C[C@@H]1CN(C/C=C/c2ccccc2)CC[C@]1(C)c1cccc(O)c1
InChIKey: SUIRCGLIUIROIR-FIHPSEJCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [35S]GTP-gamma-S, binding from Opioid receptor kappa 1 in Guinea pig Caudate stimulated by U69,593
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 321.46, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.88
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity was determined in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor mu 1 in chinese Hamster Ovary (CHO)membranes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 705, ALogP 8.69, HBA 6, HBD 0, PSA 59.08, QED 0.19
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 epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Evaluated against recombinant human Protein kinase C epsilon
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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 epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Evaluated against recombinant human Protein kinase C epsilon
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 607.59, ALogP 3.18, HBA 10, HBD 6, PSA 207.76, QED 0.11