lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)C2(CCc3ccccc32)N1
InChIKey: CDALGRHRPPTQPM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 202.21, ALogP 0.67, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): COc1cc(/C=C(\C#N)c2ccccn2)ccc1O
InChIKey: VNGWLLJZPDZEQS-XYOKQWHBSA-N
Target: Cation-independent mannose-6-phosphate receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11717
Assay: Inhibition of IGF-II stimulated MCF-7 human breast tumor cell proliferation
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 252.27, ALogP 2.86, HBA 4, HBD 1, PSA 66.14, QED 0.85
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccccn3)cc12
InChIKey: UHYGTCSPRAOTBE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.13, ALogP 7.86, HBA 5, HBD 1, PSA 64.35, QED 0.22
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
InChIKey: NOSIYYJFMPDDSA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 326.47, ALogP 4.44, HBA 4, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: JWZLANUHRXGDET-JVPBZIDWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Evaluated for the inhibition of [3H]EKC binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.52, ALogP -0.9, HBA 6, HBD 6, PSA 176.64, QED 0.26
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: MLGCITBDCGSKQS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of Angiotensin II receptor, type 1
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 562.74, ALogP 6.49, HBA 7, HBD 1, PSA 103.18, QED 0.21
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@H]1CCN(CCc2ccccc2)C[C@H]1C
InChIKey: MLQRZXNZHAOCHQ-DENIHFKCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]U-69593 as radioligand.
Measurement: Ki = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 350.51, ALogP 4.38, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1
InChIKey: DUGOZIWVEXMGBE-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: The compound was tested for its affinity at the rat striatal dopamine transporter by the displacement of [3H]WIN-35428
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCC1(c2ccncc2)CCC(=O)NC1=O
InChIKey: QXKJWHWUDVQATH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 with androstenedione
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 218.26, ALogP 1.17, HBA 3, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): N[C@@]1(C(=O)O)CN[C@@H](C(=O)O)C1
InChIKey: XZFMJVJDSYRWDQ-AWFVSMACSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonistic activity evaluated in CHO(Chinese hamster ovary) cells expressing mGluR2 receptor
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 174.16, ALogP -1.78, HBA 4, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): Cc1csc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)n1
InChIKey: WWCOYKGGJVFNGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2 expressed in CHO (chinese hamster ovary) cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 354.48, ALogP 3.1, HBA 6, HBD 1, PSA 76.13, QED 0.91
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ccccn1)C(=O)CC2
InChIKey: URWLQWBEXRFSCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 2.73, HBA 5, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): Cc1ccc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)nc1
InChIKey: JOOQXUJRKXIPED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2 expressed in CHO (chinese hamster ovary) cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 348.45, ALogP 3.04, HBA 5, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: IIBYAHWJQTYFKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 361.83, ALogP 3.55, HBA 3, HBD 2, PSA 75.63, QED 0.79
Compound (SMILES): c1ccc2c(c1)Nc1ccccc1S2
InChIKey: WJFKNYWRSNBZNX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 199.28, ALogP 3.89, HBA 2, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ncc(Cl)cc1Cl)C(=O)CC2
InChIKey: UTKWUVCLIJBSRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2 expressed in CHO (chinese hamster ovary) cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.31, ALogP 4.04, HBA 5, HBD 1, PSA 76.13, QED 0.83
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: RINPELQWLUGERM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of Angiotensin II receptor, type 2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 582.79, ALogP 6.8, HBA 8, HBD 1, PSA 103.18, QED 0.2
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: GABMQILPAPONQS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity towards Angiotensin II receptor, type 2 was measured through displacement of [125I]-Ang II in pig uterus myometrial membranes
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 576.76, ALogP 6.74, HBA 7, HBD 1, PSA 103.18, QED 0.2
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(Cc2cccc(OC)c2)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: SRCIRAKBWHTYIX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang II from AT1 receptor in rat liver membranes
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 640.81, ALogP 7.14, HBA 8, HBD 1, PSA 112.41, QED 0.14
Compound (SMILES): C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KRKRAOXTGDJWNI-DMTCNVIQSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 161.16, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COC(=O)/C(=C\C=C\c1cc2ccccc2[nH]1)OC
InChIKey: AUGIGZGPNISFRF-WYMAPRSLSA-N
Target: V-type proton ATPase subunit B, kidney isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15313
Assay: Compound was tested for inhibition of V-ATPase from human kidney cortex(hK)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 257.29, ALogP 2.88, HBA 3, HBD 1, PSA 51.32, QED 0.4
Compound (SMILES): CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O
InChIKey: XDHNQDDQEHDUTM-JQWOJBOSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 adenosine receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 622.84, ALogP 4.69, HBA 9, HBD 4, PSA 134.91, QED 0.3
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)O[C@H]1CN2CCC1CC2
InChIKey: HBNLYLTXNASDDE-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor antagonist activity expressed as the concentration which produced a 50% reduction of 5-HT induced contraction in guinea pig ileum
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 310.78, ALogP 2.18, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): CC1(C)NC(=O)N(C[C@@H](COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C1=O
InChIKey: IIHFBHZWJNGWRC-INIZCTEOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 481.43, ALogP 3.18, HBA 6, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): CCN(CC)CCCNC(=O)/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)OC
InChIKey: QZHLOJGOYSUBAK-PSHJVPLCSA-N
Target: V-type proton ATPase subunit B, kidney isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15313
Assay: Compound was tested for inhibition of V-ATPase from human kidney cortex(hK)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 424.37, ALogP 4.87, HBA 3, HBD 2, PSA 57.36, QED 0.25
Compound (SMILES): CC1(C)NC(=O)N(C[C@H](COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C1=O
InChIKey: IIHFBHZWJNGWRC-MRXNPFEDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 481.43, ALogP 3.18, HBA 6, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): CCc1csc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)n1
InChIKey: FSLBQTAGYFUJKD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2 expressed in CHO (chinese hamster ovary) cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 368.51, ALogP 3.36, HBA 6, HBD 1, PSA 76.13, QED 0.88
Compound (SMILES): CSc1csc(Sc2cc3c(cc2NS(C)(=O)=O)COC3=O)n1
InChIKey: FCRDFQWYMOBSIT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2 expressed in CHO (chinese hamster ovary) cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 388.52, ALogP 3.06, HBA 8, HBD 1, PSA 85.36, QED 0.62
Compound (SMILES): N[C@H](C(=O)O)C12CC(C(=O)O)(C1)C2
InChIKey: KNSHLWJBSDBBRH-XOJFDHPMSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Stimulation of [3H]phosphatidylinositol accumulation by rat Metabotropic glutamate receptor 4 co-expressed with Gqi9 protein in HEK 293 cells; Inactive
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 185.18, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
InChIKey: OSSYTOVYXCAWPG-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 4.2, HBA 3, HBD 5, PSA 124.76, QED 0.27
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)Cn2cccc(NS(=O)(=O)Cc3ccccc3)c2=O)C1O
InChIKey: OSTVSACFFDGYPT-FUKCDUGKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory concentration required to inhibit human plasmin enzyme was determined
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 462.53, ALogP -0.42, HBA 7, HBD 5, PSA 170.61, QED 0.27
Compound (SMILES): Cc1csc(Sc2cc3c(cc2NS(C)(=O)=O)COC3=O)n1
InChIKey: SJLVVNVCCNUXHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2 expressed in CHO (chinese hamster ovary) cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 356.45, ALogP 2.64, HBA 7, HBD 1, PSA 85.36, QED 0.85
Compound (SMILES): C=Cc1csc(Sc2cc3c(cc2NS(C)(=O)=O)COC3=O)n1
InChIKey: FLVUYAPQRNSZDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2 expressed in CHO (chinese hamster ovary) cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 368.46, ALogP 2.98, HBA 7, HBD 1, PSA 85.36, QED 0.82
Compound (SMILES): O=C(O)[C@H]1C[C@H](C(=O)O)N1
InChIKey: JMVIGOFRIJJUAW-PWNYCUMCSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 145.11, ALogP -1.11, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): CCc1csc(Sc2cc3c(cc2NS(C)(=O)=O)COC3=O)n1
InChIKey: FVASPVMUIHTHCA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2 expressed in CHO (chinese hamster ovary) cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 370.48, ALogP 2.9, HBA 7, HBD 1, PSA 85.36, QED 0.81
Compound (SMILES): CN1C(=O)N(CC(COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: MIXVCULNWAELJE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of Matrix metalloprotease-3
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 436.47, ALogP 2.49, HBA 6, HBD 1, PSA 114.18, QED 0.29
Compound (SMILES): COCCC1CN(c2ccccc2)NC1=O
InChIKey: JCJXJRYNFQOFBM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 220.27, ALogP 1.19, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: QSEQSUVWYBZMLJ-OEAKJJBVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of N-terminal 6-his-tagged HIV-1 reverse transcriptase RNase H (427 to 560 residues) transfected in Escherichia coli BL21 (DE3)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 346.43, ALogP 4.61, HBA 3, HBD 2, PSA 61.69, QED 0.54
Compound (SMILES): CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
InChIKey: ZZHLYYDVIOPZBE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 298.45, ALogP 4.49, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCN(O)C(N)=O)cc2)cc1
InChIKey: GMIPYLIWDLRSEB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.31, ALogP 2.37, HBA 4, HBD 2, PSA 99.58, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ZWXUIJOENHRFLU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 448.59, ALogP 4.27, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)[C@@H]1c1ccccc1
InChIKey: IFLWVSHRWAIVQF-KATARQTJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Concentration required for the half-maximal inhibition of cAMP hydrolysis in BHK cells expressing mGluR2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 235.24, ALogP 0.51, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): N[C@H](C(=O)O)c1ccc(C(=O)O)c(O)c1
InChIKey: GXZSAQLJWLCLOX-ZETCQYMHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.17, ALogP 0.17, HBA 4, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): N[C@H](C(=O)O)c1cc(O)cc(O)c1
InChIKey: HOOWCUZPEFNHDT-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Compound was tested for its agonist activity against Ser165 and Thr188 (Metabotropic glutamate receptor 1) receptor.
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 183.16, ALogP 0.18, HBA 4, HBD 4, PSA 103.78, QED 0.52
Compound (SMILES): Cn1cc(NS(=O)(=O)Cc2ccccc2)c(=O)n(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
InChIKey: QTYFXTWDKLMQPO-MBIQTGHCSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory concentration required to inhibit human plasmin enzyme was determined
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 493.55, ALogP -1.72, HBA 9, HBD 5, PSA 192.61, QED 0.22
Compound (SMILES): Cc1ncc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: PGUYNSUWECOWIP-BUSXIPJBSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory concentration required to inhibit human plasmin enzyme was determined
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 477.55, ALogP -0.71, HBA 8, HBD 5, PSA 183.5, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1nccs1)C(=O)OC2
InChIKey: TVSFBCFQMGXADL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2 expressed in CHO (chinese hamster ovary) cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 342.42, ALogP 2.34, HBA 7, HBD 1, PSA 85.36, QED 0.86
Compound (SMILES): Cc1cnc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)s1
InChIKey: SSFFYRPUPWNGCV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2 expressed in CHO (chinese hamster ovary) cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 354.48, ALogP 3.1, HBA 6, HBD 1, PSA 76.13, QED 0.91
Compound (SMILES): O=[N+]([O-])c1ccc2nc(N3CCNCC3)ccc2c1
InChIKey: GGDBEAVVGFNWIA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 258.28, ALogP 1.55, HBA 5, HBD 1, PSA 71.3, QED 0.65
Compound (SMILES): C[C@@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KRKRAOXTGDJWNI-IMJSIDKUSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 161.16, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: KECUOJSZXRRSCI-UCFFOFKASA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory concentration required to inhibit human plasmin enzyme was determined
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 476.56, ALogP -0.11, HBA 7, HBD 5, PSA 170.61, QED 0.27
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CCCC3)CC1
InChIKey: WLVCZYGIAIOYFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to displace [3H]ketanserin bound to 5-hydroxytryptamine 2A receptor in rat pre-frontal cortex
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 281.4, ALogP 2.87, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): C[C@H]1OCC2(CN3CCC2CC3)O1
InChIKey: NUCNXJPAVKOMRW-PEHGTWAWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Compound was evaluated for its binding affinity against muscarinic acetylcholine receptor M3 in guinea pig parotid gland using (-)-[3H]-QNB as radioligand
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 183.25, ALogP 0.84, HBA 3, HBD 0, PSA 21.7, QED 0.56
Compound (SMILES): C[C@@H]1OCC2(CN3CCC2CC3)O1
InChIKey: NUCNXJPAVKOMRW-HNHGDDPOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Compound was evaluated for its binding affinity against muscarinic acetylcholine receptor M3 in guinea pig parotid gland using (-)-[3H]-QNB as radioligand
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 183.25, ALogP 0.84, HBA 3, HBD 0, PSA 21.7, QED 0.56
Compound (SMILES): N#C/C(=C\c1ccc(Oc2ccccc2)c(I)c1)c1ccccn1
InChIKey: BQWIFXVHBXNNOI-FOWTUZBSSA-N
Target: Cation-independent mannose-6-phosphate receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11717
Assay: Inhibition of IGF-II stimulated MCF-7 human breast tumor cell proliferation
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 424.24, ALogP 5.54, HBA 3, HBD 0, PSA 45.91, QED 0.41
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCNC(=O)NO)cc2)cc1
InChIKey: YBEJDLYIFZAISG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.31, ALogP 2.29, HBA 4, HBD 3, PSA 94.38, QED 0.45
Compound (SMILES): CC1(C)NC(=O)N(CC(COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C1=O
InChIKey: UZBOAJFAUCURIC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 422.44, ALogP 2.15, HBA 6, HBD 2, PSA 122.97, QED 0.29
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: FRQKYYNHZICJDA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 363.47, ALogP 4.35, HBA 4, HBD 2, PSA 71.84, QED 0.72
Compound (SMILES): COc1ccc2c(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c(CC=C(C)C)[nH]c2c1
InChIKey: XNRPVPHNDQHWLJ-PMACEKPBSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to full length human LXRalpha assessed as dissociation constant by SPR analysis
Measurement: Kd = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 381.48, ALogP 2.72, HBA 3, HBD 2, PSA 74.43, QED 0.78
Compound (SMILES): NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: IDEHCMNLNCJQST-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 = 10 nM (pChEMBL 8)
Descriptors: MW 340.88, ALogP 3.29, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
InChIKey: ZQTVCQIJTREKSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 340.49, ALogP 4.83, HBA 4, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): N[C@H](C(=O)O)c1cccc(O)c1
InChIKey: DQLYTFPAEVJTFM-ZETCQYMHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 167.16, ALogP 0.48, HBA 3, HBD 3, PSA 83.55, QED 0.6
Compound (SMILES): N[C@@H](C[C@H](CCCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: DWLOVDOPFJPWNE-HKUYNNGSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Inhibitory activity against human Metabotropic glutamate receptor 2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.43, ALogP 3.49, HBA 3, HBD 3, PSA 100.62, QED 0.61
Compound (SMILES): N[C@@H](C[C@H](CC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: LSXSDBGWRLZZIR-RDJZCZTQSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist potency against cloned Metabotropic glutamate receptor 3 (mGluR-3).
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 327.38, ALogP 2.71, HBA 3, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ccc(F)cc1F)C(=O)CC2
InChIKey: HDUWKQUHMUSICC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 369.41, ALogP 3.62, HBA 4, HBD 1, PSA 63.24, QED 0.89
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ncccc1Cl)C(=O)CC2
InChIKey: MMEYELFGJMQHKW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2 expressed in CHO (chinese hamster ovary) cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 368.87, ALogP 3.39, HBA 5, HBD 1, PSA 76.13, QED 0.89
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)c1ccccn1
InChIKey: MYYUZGQPEYHJTC-FMIVXFBMSA-N
Target: Cation-independent mannose-6-phosphate receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11717
Assay: Inhibition of IGF-II stimulated MCF-7 human breast tumor cell proliferation
Measurement: IC50 = 77100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 222.25, ALogP 2.85, HBA 3, HBD 1, PSA 56.91, QED 0.79
Compound (SMILES): CN(C)CC#CCN1CCCC1=O
InChIKey: VFCXPAQOWQSKLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at [3H]PZ radiolabeled muscarinic M1 receptor in rat cortex.
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 180.25, ALogP 0.17, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)O[C@@H]1CN2CCC1CC2
InChIKey: HBNLYLTXNASDDE-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor antagonist activity expressed as the concentration which produced a 50% reduction of 5-HT induced contraction in guinea pig ileum
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 310.78, ALogP 2.18, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1nccs1)C(=O)CC2
InChIKey: DXXOQPYKXLLPNU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2 expressed in CHO (chinese hamster ovary) cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 340.45, ALogP 2.79, HBA 6, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): Cc1nc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)sc1C
InChIKey: PNSZRMPAQOOLTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2 expressed in CHO (chinese hamster ovary) cells
Measurement: IC50 > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 368.51, ALogP 3.41, HBA 6, HBD 1, PSA 76.13, QED 0.89
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCC3)cc1.[Cl-]
InChIKey: VDALIBWXVQVFGZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of human wild type CXCR3
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 495.69, ALogP 6.78, HBA 2, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O
InChIKey: GJOHLWZHWQUKAU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Cell Viability Secondary Assay to Characterize qHTS Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccccc1)Nc1ccccc1
InChIKey: WAGLEYZONOCKDK-IZLXSDGUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 513.71, ALogP 4.77, HBA 3, HBD 3, PSA 59.64, QED 0.4
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1
InChIKey: JYCQQPHGFMYQCF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.38, ALogP 3.77, HBA 2, HBD 1, PSA 29.46, QED 0.86
Compound (SMILES): N/C(=N\O)c1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIKey: SAIGVFQIHXWUBA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 481.58, ALogP 3.24, HBA 5, HBD 3, PSA 128.33, QED 0.22
Compound (SMILES): c1ccc(CN2CCC3(CCc4ccccc4O3)CC2)cc1
InChIKey: CRKWADRIYCMTBU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Compound was tested for its binding affinity towards Alpha-1A adrenergic receptor using [3H]prazosin from rat submaxillary gland
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 4.05, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): S=C=Nc1cccc(C2(N3CCCCC3)CCCCC2)c1
InChIKey: FGSGBQAQSPSRJK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.47, ALogP 5.07, HBA 3, HBD 0, PSA 15.6, QED 0.57
Compound (SMILES): CN1CCN(c2nc3ccccc3c(-c3ccccc3)c2COC(=O)c2ccccc2)CC1
InChIKey: XCIRQPUTPHXDOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor of rat pre-frontal cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.54, ALogP 5.01, HBA 5, HBD 0, PSA 45.67, QED 0.41
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](C(=O)O)N1
InChIKey: JMVIGOFRIJJUAW-HRFVKAFMSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 145.11, ALogP -1.11, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): CN1CCN(c2ccc3ccccc3n2)CC1
InChIKey: HOMWNUXPSJQSSU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 227.31, ALogP 1.99, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): O=C1c2ccccc2CCC12CCN(Cc1ccccc1)CC2
InChIKey: PZWPPSAANHYITK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Compound was tested for its binding affinity towards Alpha-1A adrenergic receptor using [3H]prazosin from rat submaxillary gland
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.42, ALogP 4.1, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCC(=O)NO)cc2)cc1
InChIKey: XZWFHJUEAVOHHG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 282.3, ALogP 2.5, HBA 4, HBD 2, PSA 82.35, QED 0.65
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: ZBRVJLSHNVWEKS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.53, ALogP 6.29, HBA 5, HBD 0, PSA 74.63, QED 0.3
Compound (SMILES): c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@H]3c1ccc3c(c1)OCO3)OCO2
InChIKey: PEYUIKBAABKQKQ-WZBLMQSHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.36, ALogP 3.22, HBA 6, HBD 0, PSA 55.38, QED 0.83
Compound (SMILES): COC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: VOZJBFJHMHRLDN-ZUVMSYQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 232.24, ALogP 2.16, HBA 4, HBD 0, PSA 44.76, QED 0.45
Compound (SMILES): COc1cc(O)ccc1CN1CCC[C@@H]1C/N=C(\S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
InChIKey: XRVWCDCCYFTKBD-SXOMAYOGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 559.74, ALogP 4.9, HBA 5, HBD 4, PSA 89.43, QED 0.18
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H]3OC(C)(C)O[C@@H]3[C@@H]2C(=O)NO)cc1
InChIKey: RFJSQAZBRWXDMS-QBPKDAKJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human matrix metalloprotease-9
Measurement: Ki = 118.37 nM (pChEMBL 6.929999828338623)
Descriptors: MW 440.47, ALogP -0.15, HBA 8, HBD 3, PSA 134.63, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: CFNLVCZTXBNJGL-QBPKDAKJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human matrix metalloprotease-9
Measurement: Ki = 77.75 nM (pChEMBL 7.110000133514404)
Descriptors: MW 440.47, ALogP -0.15, HBA 8, HBD 3, PSA 134.63, QED 0.33
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCN(O)C=O)cc2)cc1
InChIKey: MJDJFIONJBJENE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.3, ALogP 2.45, HBA 4, HBD 1, PSA 73.56, QED 0.5
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: MXXWOMGUGJBKIW-YPCIICBESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in tetracycline-stimulated HEK293 cells assessed as increase in intracellular calcium levels by fluorimetric assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 285.34, ALogP 3, HBA 3, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): O=C(O)c1cc(O)c(O)c(O)c1
InChIKey: LNTHITQWFMADLM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 170.12, ALogP 0.5, HBA 4, HBD 4, PSA 97.99, QED 0.46
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: WSWMIGCNSWBCNT-KBUPBQIOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human matrix metalloprotease-9
Measurement: Ki = 14.24 nM (pChEMBL 7.849999904632568)
Descriptors: MW 400.41, ALogP -1.95, HBA 8, HBD 5, PSA 156.63, QED 0.22
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@H](OC)[C@@H]2C(=O)NO)cc1
InChIKey: NXWFYCXTAINJMY-BRSBDYLESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human matrix metalloprotease-9
Measurement: Ki = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 454.5, ALogP 0.5, HBA 8, HBD 2, PSA 123.63, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@H](OC)[C@@H]2C(=O)NO)cc1
InChIKey: WZZROHGXDJBEMY-KLHDSHLOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human matrix metalloprotease-9
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.44, ALogP -1.3, HBA 8, HBD 4, PSA 145.63, QED 0.26
Compound (SMILES): O=C(O)[C@@H]1C[C@H](C(=O)O)N1
InChIKey: JMVIGOFRIJJUAW-WSOKHJQSSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 354813.4 nM (pChEMBL 3.450000047683716)
Descriptors: MW 145.11, ALogP -1.11, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CNC(CF)C2
InChIKey: ZVBJVGBGWLUEOH-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Affinity for bovine Phenylethanolamine N-Methyltransferase
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 354.83, ALogP 3.12, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: YOKBGCTZYPOSQM-HPSWDUTRSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I-C5a] from C5a receptor in human PBMC by scintillation counting
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 896.11, ALogP 1.32, HBA 8, HBD 9, PSA 275.1, QED 0.07
Compound (SMILES): CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: SMVMSLPPAGGLDL-ZZTDLJEGSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Tested for time independent inhibition constant against porcine pepsin
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 485.67, ALogP 2.16, HBA 6, HBD 4, PSA 133.83, QED 0.26
Compound (SMILES): CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CC(C)(C)NC(C)(C)C1
InChIKey: HEUAKNQPRZZHJT-ORIKXAIESA-N
Target: V-type proton ATPase subunit B, kidney isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15313
Assay: Compound was tested for inhibition of V-ATPase from human kidney cortex(hK)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 450.41, ALogP 5.44, HBA 3, HBD 3, PSA 66.15, QED 0.32
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccc2c(c1)CNC(CF)C2
InChIKey: BYMUUJOFYVSRBW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 334.42, ALogP 2.15, HBA 3, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): N=C(N)c1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
InChIKey: SDAOBYDAFNNPLM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 479.61, ALogP 3.82, HBA 4, HBD 3, PSA 119.59, QED 0.28
Compound (SMILES): O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1NCCO
InChIKey: SURCGQGDUADKBL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of NGF-stimulated Trk A in PC12 cells
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 301.26, ALogP 0.84, HBA 6, HBD 2, PSA 112.78, QED 0.49
Compound (SMILES): Nc1c2ccccc2nc2ccccc12
InChIKey: XJGFWWJLMVZSIG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 194.24, ALogP 2.97, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)CC1
InChIKey: SYJMIXHRYXUAGD-FEROLFGZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity against human serine protease (plasma Kallikrein) (89000*)
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.71, ALogP 3.72, HBA 4, HBD 3, PSA 101.45, QED 0.54
Compound (SMILES): COc1cccc(CN2CCC[C@@H]2C/N=C(\S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1O
InChIKey: UZPYPPGLDSPJQD-SXOMAYOGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 559.74, ALogP 4.9, HBA 5, HBD 4, PSA 89.43, QED 0.18
Compound (SMILES): COc1cccc(CN2CCC[C@@H]2C/N=C(\S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1OC
InChIKey: AKLJLFUKFIPLSF-IZLXSDGUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 573.76, ALogP 5.2, HBA 5, HBD 3, PSA 78.43, QED 0.19
Compound (SMILES): CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCN(c2ncccn2)CC1
InChIKey: MJDINJZUFSVWFM-RZJIVJKBSA-N
Target: V-type proton ATPase subunit B, kidney isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15313
Assay: Compound was tested for inhibition of V-ATPase from human kidney cortex(hK)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 515.45, ALogP 4.14, HBA 6, HBD 2, PSA 86.38, QED 0.19
Compound (SMILES): CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1C[C@H]2CC[C@@H](C1)N2C
InChIKey: AFQWTODAHLZPFL-MYGQRMOZSA-N
Target: V-type proton ATPase subunit B, kidney isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15313
Assay: Compound was tested for inhibition of V-ATPase from human kidney cortex(hK)
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 434.37, ALogP 4.76, HBA 3, HBD 2, PSA 57.36, QED 0.41
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CC2CCC3C2)CC1
InChIKey: SRTWNZVLIRBNGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to displace [3H]ketanserin bound to 5-hydroxytryptamine 2A receptor in rat pre-frontal cortex
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 307.44, ALogP 3.43, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCO)CC2)C1
InChIKey: ZUKYKNIWXRZXON-YSYXNDDBSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for its inhibitory activity against Serine protease chymotrypsin
Measurement: Ki = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 542.73, ALogP 3.41, HBA 7, HBD 3, PSA 111.63, QED 0.4
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CCc2ccccc2-3)CC1
InChIKey: XZWNYGIFEAIRIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: The compound was tested for their binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 329.45, ALogP 3.75, HBA 3, HBD 0, PSA 19.37, QED 0.68
Compound (SMILES): CN1CCN(c2cc3c4c(cccc4n2)-c2ccccc2-3)CC1
InChIKey: XTTQFLVFNCITLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor of rat pre-frontal cortex
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 301.39, ALogP 3.63, HBA 3, HBD 0, PSA 19.37, QED 0.53
Compound (SMILES): COc1ccc2cc(S(=O)(=O)NN(Cc3ccc(C(=N)N)cc3)C(=O)N3CCC(C)CC3)ccc2c1
InChIKey: PAUQKVKGXNIALN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 509.63, ALogP 3.68, HBA 5, HBD 3, PSA 128.82, QED 0.25
Compound (SMILES): CC1CCN(C(=O)N(Cc2cccc(C(=N)NO)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: GCPPMBSGYIARDA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 495.61, ALogP 3.69, HBA 5, HBD 4, PSA 125.83, QED 0.24
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CCc2sccc2-3)CC1
InChIKey: UQLASFOWQSFVMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor of rat striatum.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 335.48, ALogP 3.81, HBA 4, HBD 0, PSA 19.37, QED 0.67