lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(S)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: VHZCCIRHQVLGCE-TVASZCQJSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30277
Assay: Compound was evaluated for inhibition of rat Nicotinic acetylcholine receptor alpha7 (nAChR) in Xenopus Oocytes
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1642.95
Compound (SMILES): COc1ccccc1-c1cccc2c1CNCC2
InChIKey: RVFFYFPIZYIKEY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 239.32, ALogP 3.01, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): COc1ccc(C2NCCc3ccccc32)cc1
InChIKey: FSFZUYODRIULLG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of [3H]1-[1-(2-thienyl) piperidine ([3H]TCP) binding to PCP receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 239.32, ALogP 2.93, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-PKNMDTBHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CN(C)CCN(C)C(=O)C1=C/C(=C\c2ccccn2)c2ccccc21
InChIKey: QDIDITZTHXPBSB-JQIJEIRASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 333.44, ALogP 3.04, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: WOTXBFGWYQHVLY-LFENUTDDSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30277
Assay: Compound was evaluated for inhibition of rat Nicotinic acetylcholine receptor alpha7 (nAChR) in Xenopus Oocytes
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1713.88
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(N)=O
InChIKey: UCMCIMRDJCGRNT-KLMBZYLCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1613.86
Compound (SMILES): CC(C)(C)/N=C(/S)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: RGGXEZXJJJANGJ-YBFXNURJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.54, ALogP 5.26, HBA 3, HBD 3, PSA 74.58, QED 0.26
Compound (SMILES): CN(C)CCN(C)C(=O)C1=C/C(=C\c2cccnc2)c2ccccc21
InChIKey: OPLKWFZZUZVAEU-GHRIWEEISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.44, ALogP 3.04, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CN(C)CCNC(=O)C1=C/C(=C\c2ccncc2)c2ccccc21
InChIKey: IAVVJRZRDIWUJA-DTQAZKPQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.41, ALogP 2.7, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): c1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: WJCNZQLZVWNLKY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 201.25, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CN(C)CCOC(=O)C1=C/C(=C\c2cccnc2)c2ccccc21
InChIKey: ITTZJEYXTVMDSM-FOWTUZBSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 320.39, ALogP 3.12, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O
InChIKey: BZMKNPGKXJAIDV-VAWYXSNFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.56, ALogP 5.8, HBA 4, HBD 2, PSA 79.29, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: CZEHIPZTTDKBEM-YBFXNURJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 381.48, ALogP 4.69, HBA 3, HBD 3, PSA 91.32, QED 0.61
Compound (SMILES): CN1CC[C@@H]2CCc3ccncc3[C@@H]21
InChIKey: ZZGFWRKTYORFQP-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Effective concentration against rat alpha7 nicotinic acetylcholine receptor
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 188.27, ALogP 2.02, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): CN(C)CC/N=C(/NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: REJHDEMCQLIUIO-UFFVCSGVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 420.52, ALogP 3.17, HBA 5, HBD 3, PSA 113.64, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: MCZQOXNSCXTMMV-NKSUJDJASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]- DPDPE binding to delta opioid receptor of guinea pig brain
Measurement: Ki = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 786.86, ALogP -1.52, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCCN(CCC)CC1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: MZDYABXXPZNUCT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 478.64, ALogP 4.47, HBA 5, HBD 2, PSA 80.81, QED 0.56
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1
InChIKey: HALPINAQGOXQAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for the binding affinity against HIV-1 Protease
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 362.47, ALogP 5.62, HBA 3, HBD 1, PSA 50.44, QED 0.59
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: UCQSBGOFELXYIN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR M24A
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 667.74, ALogP 6.52, HBA 8, HBD 2, PSA 97.6, QED 0.16
Compound (SMILES): CCCCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: JOLJIIDDOBNFHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards M1 muscarinic receptor expressed in A9 L cells by displacing [3H](R)-QNB radioligand.
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 281.42, ALogP 3.22, HBA 5, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): Cc1c(C)c(C)c(C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C)c(C)c1C
InChIKey: GLVGLEWNIBLSII-JMJHPKHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]- DPDPE binding to delta opioid receptor of guinea pig brain
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 839, ALogP -0.12, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): CN(C)CCC1=C/C(=C\c2cccnc2)c2ccccc21
InChIKey: OBCGRJKQZYJHMU-SFQUDFHCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 276.38, ALogP 3.97, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CN(C)CCC1=C/C(=C\c2ccccn2)c2ccccc21
InChIKey: GVOLYPPAXQIHQQ-JQIJEIRASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.38, ALogP 3.97, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): Cc1noc(C2CN=CNC2)n1.O=C(O)C(F)(F)F
InChIKey: VNNPKITYMMVTIG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Binding affinity (low) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-S
Measurement: Ki = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 166.18, ALogP 0.09, HBA 5, HBD 1, PSA 63.31, QED 0.64
Compound (SMILES): O=C(O)CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)O
InChIKey: PZIFPMYXXCAOCC-JWQCQUIFSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor in human lung membranes using [3H]LTD4 as the radioligand.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 458.62, ALogP 5.51, HBA 4, HBD 3, PSA 94.83, QED 0.29
Compound (SMILES): CN1CCN(C(=O)C2=C/C(=C\c3ccncc3)c3ccccc32)CC1
InChIKey: VWJYXQWEMPOSAS-SAPNQHFASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 331.42, ALogP 2.79, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): N#CN/C(=N/C1CCCCC1)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: QGTKGOGDYIAADK-YDZHTSKRSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.54, ALogP 4.94, HBA 4, HBD 3, PSA 110.4, QED 0.18
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(C#N)c3)C3CCN(CCC4CCCC4)CC3)cc21
InChIKey: DSEJCLDJIFTPPH-FMIVXFBMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor by [35]GTPgammaS assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 510.68, ALogP 5.56, HBA 4, HBD 0, PSA 67.65, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ZFSHMYPYENGXAG-PMYVZMRKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]- DPDPE binding to delta opioid receptor of guinea pig brain
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 858.82, ALogP -0.97, HBA 10, HBD 10, PSA 301.24, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: YSZYFTORTNQDNC-NKSUJDJASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]- DPDPE binding to delta opioid receptor of guinea pig brain
Measurement: Ki = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 786.86, ALogP -1.52, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CCC(C(=O)O)O3)ccc(C(C)=O)c1O
InChIKey: FGGYJWZYDAROFF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity to inhibit Inophore-induced arachidonic acid metabolism (inhibition of TXB2 formation) in rat
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 498.57, ALogP 5.16, HBA 7, HBD 2, PSA 119.36, QED 0.29
Compound (SMILES): CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12
InChIKey: OZGNYLLQHRPOBR-DHZHZOJOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 287.41, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): N#CN/C(=N/Cc1cccnc1)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: YKMLNPDQLWRQKS-AUEPDCJTSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 440.51, ALogP 4.2, HBA 5, HBD 3, PSA 123.29, QED 0.15
Compound (SMILES): CC(=O)OC1CN2CCC1CC2
InChIKey: WRJPSSPFHGNBMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 2427 nM (pChEMBL 5.619999885559082)
Descriptors: MW 169.22, ALogP 0.64, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CSc1c2c(nc(NC(=O)Cc3ccc(CC(C)C)cc3)n3nc(-c4ccco4)nc23)nn1C
InChIKey: PPKKSLWWZOBHPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 475.58, ALogP 4.37, HBA 9, HBD 1, PSA 103.14, QED 0.35
Compound (SMILES): CCc1noc(C2CN=CNC2)n1.O=C(O)C(F)(F)F
InChIKey: DGWZWAJULKDIKA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERZ3
Assay: Tested against Muscarinic acetylcholine receptor M3 expressed in A9 L cell line
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 180.21, ALogP 0.35, HBA 5, HBD 1, PSA 63.31, QED 0.71
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CCC1OC1(C)CCC=C(C)C
InChIKey: ZBGRMKZSJNJFTN-HKWLGGFDSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Compound was tested for its inhibitory activity against squalene epoxidase from rat liver microsomes
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 426.73, ALogP 9.82, HBA 1, HBD 0, PSA 12.53, QED 0.14
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(N(C)c3nn[nH]n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: QFHQGRDCNWYXBA-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type B receptor in guinea pig cortical membranes
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 481.52, ALogP 2.93, HBA 7, HBD 3, PSA 131.5, QED 0.4
Compound (SMILES): N#CN/C(=N/C12CC3CC(CC(C3)C1)C2)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: RMDNILWXZXFTSB-MWRNPHMMSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 483.62, ALogP 5.58, HBA 4, HBD 3, PSA 110.4, QED 0.15
Compound (SMILES): O=C(OC1CN2CCC1CC2)C1=C/C(=C\c2cccnc2)c2ccccc21
InChIKey: OMYFTZZTQULVGM-LDADJPATSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 358.44, ALogP 3.66, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CN(C)CCNc1ccc(CO)c2oc3ccc(O)cc3c(=O)c12
InChIKey: BOTXZPXSICDQHE-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  14100 nM (pChEMBL 4.85099983215332)
Descriptors: MW 328.37, ALogP 2.12, HBA 6, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12
InChIKey: FBQPGGIHOFZRGH-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Binding affinity to full length human APE1 expressed in Escherichia coli BL21/DE3
Measurement: Kd = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 340.49, ALogP 4.48, HBA 4, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1ncc2ccc(NC(=O)OC3CCCC3)cc21
InChIKey: YRCPIXCRSAKRGM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was evaluated for its ability to displace [3H]LTD4 from LTD4 receptor in guinea pig lung membranes
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 548.62, ALogP 4.7, HBA 8, HBD 2, PSA 128.62, QED 0.33
Compound (SMILES): N#CN/C(=N/C1CCCCC1)Nc1ccc(/C(=C\CCCC(=O)O)c2cccnc2)cc1
InChIKey: KSBITYJDPRHPMG-AUEPDCJTSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 431.54, ALogP 4.94, HBA 4, HBD 3, PSA 110.4, QED 0.18
Compound (SMILES): CC(C)(C)/N=C(\Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)NS(C)(=O)=O
InChIKey: JEILTEAKGWGOSO-UDWIEESQSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 458.58, ALogP 3.88, HBA 5, HBD 3, PSA 120.75, QED 0.31
Compound (SMILES): CCNc1c2c(nc(NC(=O)Cc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)nn1C
InChIKey: LFBRGRYXSNFOQV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 460.45, ALogP 2.61, HBA 11, HBD 2, PSA 133.63, QED 0.39
Compound (SMILES): CCNC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: QXPNCZJTKXSGQY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Tested for antagonist concentration required to inhibit specific binding of [125I]leuprorelin to Leutinizing releasing hormone receptor in monkey (chinese hamster ovary (CHO) cells)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 665.77, ALogP 6.98, HBA 7, HBD 2, PSA 88.37, QED 0.17
Compound (SMILES): CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12
InChIKey: MFZWMTSUNYWVBU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.49, ALogP 3.66, HBA 5, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): CC(C)(C)/N=C(\Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)NS(=O)(=O)c1ccccc1
InChIKey: QTOGSJCFEGPTJN-PCLIKHOPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 520.66, ALogP 5.31, HBA 5, HBD 3, PSA 120.75, QED 0.2
Compound (SMILES): Cc1cc(=O)n(-c2ccccc2)n1C
InChIKey: VEQOALNAAJBPNY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.23, ALogP 1.48, HBA 3, HBD 0, PSA 26.93, QED 0.67
Compound (SMILES): C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21
InChIKey: ZPMKQFOGINQDAM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 293.41, ALogP 4.18, HBA 1, HBD 0, PSA 23.06, QED 0.61
Compound (SMILES): NC(C(=O)O)c1ccc(P(=O)(O)O)cc1
InChIKey: JRQRKFDFHAPMGQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist potency against cloned human Metabotropic glutamate receptor 4 (mGluR-4)
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 231.14, ALogP -0.43, HBA 3, HBD 4, PSA 120.85, QED 0.52
Compound (SMILES): CN(C)CCNc1ccc(CO)c2sc3ccc(O)cc3c(=O)c12
InChIKey: YDQFGJFCLNZQJY-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  20160 nM (pChEMBL 4.696000099182129)
Descriptors: MW 344.44, ALogP 2.59, HBA 6, HBD 3, PSA 72.8, QED 0.62
Compound (SMILES): CSc1c2c(nc(NC(=O)Cc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)nn1C
InChIKey: JEUBWTWZNZWFQP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 463.48, ALogP 2.9, HBA 11, HBD 1, PSA 121.6, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)c3ccccc3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: BUQOFLIIFITOQJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from GnRHR F272L mutant expressed in COS7 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 698.8, ALogP 8.09, HBA 7, HBD 1, PSA 76.34, QED 0.16
Compound (SMILES): CC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=C\CCC(=O)O)c2cccnc2)c1
InChIKey: PVQYCYOIOKLQMP-VXLYETTFSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.48, ALogP 4.02, HBA 4, HBD 3, PSA 110.4, QED 0.3
Compound (SMILES): CC(C)(C)N/C(=N\C#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: XUTLOCQNGLJNSA-RGVLZGJSSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.5, ALogP 4.41, HBA 4, HBD 3, PSA 110.4, QED 0.27
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCO2
InChIKey: DFQLRIXABZAEHT-WYMLVPIESA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing RAR-beta receptor
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 322.4, ALogP 5.01, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: IRPSOMIAYKIXLG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 389.85, ALogP 3.62, HBA 7, HBD 1, PSA 86.92, QED 0.51
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)=C(O)O1
InChIKey: NBPXCYKNOJWAMV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H9 cells.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 559.69, ALogP 6.18, HBA 7, HBD 2, PSA 129.38, QED 0.29
Compound (SMILES): c1ccc(CC2NCCc3ccccc32)cc1
InChIKey: YRYCIFUZSUMAAY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: The compound has been evaluated for its binding affinity towards Dopamine transporter by displacing the radioligand [3H]GBR-12935 (1.0 nM) in rat striatal synaptosomes.
Measurement: Ki = 36620 nM (pChEMBL 4.440000057220459)
Descriptors: MW 223.32, ALogP 3.12, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CC1NCCc2ccsc21
InChIKey: NDKKMCDMZGOMPQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 153.25, ALogP 1.95, HBA 2, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): C=CCN1C(C)Cc2ccccc2C1C
InChIKey: DAYJPDHSHGZODO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 201.31, ALogP 3.18, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CC1Cc2ccccc2CN1C
InChIKey: OSHNQAZTSFMABP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 161.25, ALogP 2.06, HBA 1, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): CC1Cc2ccccc2CN1Cc1ccccc1
InChIKey: CSCFEDOGGKUFCG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 237.35, ALogP 3.63, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1CCc2ccccc2C1
InChIKey: KYXSVGVQGFPNRQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 147.22, ALogP 1.67, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: RNOHJNOPQBIUAQ-QCYKOXEBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]- DPDPE binding to delta opioid receptor of guinea pig brain
Measurement: Ki = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 769.86, ALogP -2.27, HBA 11, HBD 10, PSA 314.13, QED 0.06
Compound (SMILES): C=CCN1CCc2ccccc2C1C1CCCCC1
InChIKey: HIDXMUJJERVIFY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 255.41, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): O=C(NCCCCCCNC(=O)c1ccccc1O)c1ccccc1O
InChIKey: RCZUFIIUHYDLDD-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 356.42, ALogP 2.82, HBA 4, HBD 4, PSA 98.66, QED 0.52
Compound (SMILES): CCOCCN1CCc2ccccc2C1c1ccccc1
InChIKey: JDXXDZMZEZAOSU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 281.4, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): c1csc(C2NCCc3ccccc32)c1
InChIKey: FHDLSGWIMXIQQV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 215.32, ALogP 2.98, HBA 2, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): c1ccc(C2NCCc3ccsc32)cc1
InChIKey: IQLLTWUYCZCIMV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 215.32, ALogP 2.98, HBA 2, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): c1csc(C2(N3CCCCC3)CCCCC2)c1
InChIKey: JUZZEWSCNBCFRL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of specific binding of [3H]NANM of sigma receptor in Guinea pig brain membranes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 249.42, ALogP 4.39, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C=CCN1CC[C@]2(C)c3ccccc3CC1[C@@H]2C
InChIKey: DCDPEUIZVWTSCT-KAKCIXEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 241.38, ALogP 3.4, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): c1ccc(-c2cccc3c2CNCC3)cc1
InChIKey: MELFXSDLADDYAB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 209.29, ALogP 3, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): c1ccc(C2CNCc3ccccc32)cc1
InChIKey: OSZMNJRKIPAVOS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 209.29, ALogP 2.92, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CCCCCCCCCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BCRHIOMGOHZPSX-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 439.62, ALogP 3.29, HBA 5, HBD 2, PSA 101.73, QED 0.46
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCC2
InChIKey: YLIBXJUYQINVGV-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 308.81, ALogP 2.49, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CN(C/C=C\c1ccccc1)Cc1cccc2ccccc12
InChIKey: OZGNYLLQHRPOBR-FLIBITNWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 287.41, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CC(C)C1c2sccc2CCN1C
InChIKey: QKQIZBXKGOBGFZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 195.33, ALogP 2.93, HBA 2, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): C=CCN1CCc2ccsc2C1C(C)C
InChIKey: IUOZYCSUAHKCCP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 221.37, ALogP 3.49, HBA 2, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): c1ccc(C2Cc3ccccc3CN2)cc1
InChIKey: RFLDHZLAQOBNRW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 209.29, ALogP 3.07, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CC(C)C1NCCc2ccsc21
InChIKey: ZCNMMQMJTOQMAF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 181.3, ALogP 2.59, HBA 2, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): c1ccc2c(c1)CCNC2C1CCCCC1
InChIKey: OMYOTQLWOQIIKW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 215.34, ALogP 3.45, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CC(C)CC1NCCc2ccccc21
InChIKey: LCDYBYNFNGTEKK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 189.3, ALogP 2.92, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIKey: FJIKWRGCXUCUIG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.19, ALogP 3.13, HBA 3, HBD 1, PSA 52.9, QED 0.87
Compound (SMILES): CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: BYPFEZZEUUWMEJ-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.31, ALogP 0.19, HBA 7, HBD 0, PSA 78.89, QED 0.73
Compound (SMILES): CCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C
InChIKey: AHCLBNDBOQTPGQ-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its ability to displace [3H]8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 365.91, ALogP 3.16, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): CC1Cc2ccccc2C(C)N1
InChIKey: OASVVFGGGPJVPM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 161.25, ALogP 2.28, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccn1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: NKYZCEZHCWDFSL-QCYKOXEBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]- DPDPE binding to delta opioid receptor of guinea pig brain
Measurement: Ki = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 769.86, ALogP -2.27, HBA 11, HBD 10, PSA 314.13, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: SNPUAPGFHRJGOV-UAKCFMCSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]- DPDPE binding to delta opioid receptor of guinea pig brain
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 774.9, ALogP -1.6, HBA 11, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC(C)C1NCCc2ccccc21
InChIKey: ZGSAVXFMPOZYTJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 175.27, ALogP 2.53, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): CN1CC[C@@H]2CCc3cc[n+]([BH2-]C#N)cc3[C@@H]21
InChIKey: RMZBFAYJNSPNBO-WCQYABFASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Effective concentration against rat alpha-7 nicotinic acetylcholine receptor
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 227.12
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+]([BH2-]C#N)c1
InChIKey: SSJYJFFFLMEYNY-NSHDSACASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Effective concentration against rat alpha-7 nicotinic acetylcholine receptor
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 201.08
Compound (SMILES): CN(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: KRMDCWKBEZIMAB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells by confocal microscopy
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 277.41, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CC(C)(C)NC(Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)=C(C#N)C#N
InChIKey: JEJFHDDECMACOD-SSDVNMTOSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.52, ALogP 4.83, HBA 6, HBD 3, PSA 121.83, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O
InChIKey: KVSKGMLNBAPGKH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.92, ALogP 4.93, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: KQKPFRSPSRPDEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 295.41, ALogP 1.32, HBA 3, HBD 2, PSA 65.2, QED 0.84
Compound (SMILES): CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): N#CN/C(=N/C1CC1)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: IMMNAXXZSBKGMT-DNTJNYDQSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 389.46, ALogP 3.77, HBA 4, HBD 3, PSA 110.4, QED 0.21
Compound (SMILES): N#CN/C(=N/C1CCCC1)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: JLQUGIOTHHQRSB-WSDLNYQXSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.51, ALogP 4.55, HBA 4, HBD 3, PSA 110.4, QED 0.19
Compound (SMILES): CC(C)C/N=C(/NC(N)=O)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: HTEXFAJUBRSJDG-KEBDBYFISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.52, ALogP 3.86, HBA 4, HBD 4, PSA 129.7, QED 0.28
Compound (SMILES): N/C(=N/C1CCCC1)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: OOMKHQOWMHCVHB-CIAFOILYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 392.5, ALogP 4.44, HBA 3, HBD 3, PSA 100.6, QED 0.35
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(N/C(=C/[N+](=O)[O-])NC2CCCCC2)c1
InChIKey: AYMZVORQEONTPY-DOWPPDCRSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 450.54, ALogP 5.18, HBA 6, HBD 3, PSA 117.39, QED 0.25
Compound (SMILES): CSCc1noc(C2CN=CNC2)n1.O=C(O)C(F)(F)F
InChIKey: QLALQCQVMXPLIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERZ3
Assay: Tested against Muscarinic acetylcholine receptor M3 expressed in A9 L cell line
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 212.28, ALogP 0.65, HBA 6, HBD 1, PSA 63.31, QED 0.8
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C)cc1
InChIKey: ZHROATGUFVHNPC-LJXGPVSSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]- DPDPE binding to delta opioid receptor of guinea pig brain
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 782.9, ALogP -1.35, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CN1CC[C@H]2CCc3ncccc3[C@H]21
InChIKey: IWIBAQWOZHPVCE-SKDRFNHKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to alpha4-beta2 nicotinic acetylcholine receptor of rat brain membrane
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 188.27, ALogP 2.02, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): CCCCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C
InChIKey: AHCLBNDBOQTPGQ-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 365.91, ALogP 3.16, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-DVTGEIKXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone)
Measurement: Ki = 3.516 nM (pChEMBL 8.449999809265137)
Descriptors: MW 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): CC(C)CC/N=C(/NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: JIOGHZHDRQMSBB-LSHDLFTRSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 419.53, ALogP 4.65, HBA 4, HBD 3, PSA 110.4, QED 0.17
Compound (SMILES): CC(C)/N=C(/NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: QOIVFTOIMRANMQ-KEBDBYFISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 391.48, ALogP 4.02, HBA 4, HBD 3, PSA 110.4, QED 0.21
Compound (SMILES): CC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=N\OCCCCC(=O)O)c2cccnc2)c1
InChIKey: AKUSUAZJHUIURR-XHLNEMQHSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.52, ALogP 3.74, HBA 6, HBD 3, PSA 131.99, QED 0.14
Compound (SMILES): N#CN/C(=N/Cc1ccccc1)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: KEKQERHYRPEXLS-ZMOGYAJESA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 439.52, ALogP 4.81, HBA 4, HBD 3, PSA 110.4, QED 0.15