lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: XNPXCWOQSAQIEL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake from dopamine transporter in rat striatum using [3H]DA as radioligand
Measurement: IC50 = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 403.54, ALogP 6.23, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): O[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1
InChIKey: SEGLRXUOVKIQDG-BKMJKUGQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter in rat striatum using [3H]WIN-35 428 as radioligand
Measurement: IC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 419.54, ALogP 5.2, HBA 3, HBD 1, PSA 32.7, QED 0.54
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: CONLBRJPCFRHHU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 459.98, ALogP 4.99, HBA 5, HBD 1, PSA 53.4, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: HZWWMRNNXWFLMB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.95, ALogP 5.48, HBA 4, HBD 1, PSA 67.23, QED 0.44
Compound (SMILES): Ic1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: HLDXQIZPYLLWBO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 328.15, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CC(=O)O)C(N)=O
InChIKey: BHSURCCZOBVHJJ-CPADYZMMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3c4ccccc4c(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: FLCAVEJFGFMDRI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 546.06, ALogP 6.16, HBA 7, HBD 0, PSA 65.07, QED 0.19
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3c4c(c5cc(Cl)ccc53)CCCCC4)cc1C(c1ccccc1Cl)=NC2
InChIKey: SUSIZHMWWKYDHR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 570.55, ALogP 7.57, HBA 6, HBD 0, PSA 48, QED 0.16
Compound (SMILES): OC1CN(Cc2ccc(F)cc2)CC[C@@H]1CCOC(c1ccccc1)c1ccccc1
InChIKey: SEGLRXUOVKIQDG-FPSALIRRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter in rat striatum using [3H]WIN-35 428 as radioligand
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 419.54, ALogP 5.2, HBA 3, HBD 1, PSA 32.7, QED 0.54
Compound (SMILES): Nc1ccc2nc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1
InChIKey: QOHFBKIKGAINLL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Concentration required for 50% inhibition of [125I]eotaxin binding to human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 481.47, ALogP 5.06, HBA 6, HBD 2, PSA 71.25, QED 0.38
Compound (SMILES): CCOc1ccc2nc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1
InChIKey: DMLMULMWAGUVQC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Concentration required for 50% inhibition of [125I]eotaxin binding to human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 510.51, ALogP 5.87, HBA 6, HBD 1, PSA 54.46, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc2nc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1
InChIKey: MUBFOUDNGKIFMW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Concentration required for 50% inhibition of [125I]eotaxin binding to human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 538.52, ALogP 5.65, HBA 7, HBD 1, PSA 71.53, QED 0.3
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: BFHKONATEMTJLB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Concentration required for 50% inhibition of [125I]eotaxin binding to human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 466.46, ALogP 5.48, HBA 5, HBD 1, PSA 45.23, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIKey: PQLXHQMOHUQAKB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.58, ALogP 5.68, HBA 4, HBD 0, PSA 58.59, QED 0.15
Compound (SMILES): OC1CCCCC1N1CCc2ccccc2C1
InChIKey: TYFVIIFOPODLOW-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 231.34, ALogP 2.35, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Cc1ccc(C)c(N2CCN(C3CCCCC3O)CC2)c1
InChIKey: YORQDRPWKACAAW-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 288.44, ALogP 2.73, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): O=C(c1ccccc1)N1CCN(C2CCCCC2O)CC1
InChIKey: ISHDJDGJOHHRHW-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 1.75, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C(N)=O)c1
InChIKey: JLCDXYUIYXCSEW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 260.3, ALogP -0.03, HBA 6, HBD 3, PSA 123.09, QED 0.69
Compound (SMILES): CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1.[I-]
InChIKey: FOAFBMYSXIGAOX-LQGGPMKRSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 528.54, ALogP 7.63, HBA 2, HBD 1, PSA 38.33, QED 0.32
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O
InChIKey: FACAUYLYCYUNSS-NNQWSVJYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 525.69, ALogP 3.75, HBA 5, HBD 4, PSA 130.75, QED 0.32
Compound (SMILES): CCCCCCCCCCCCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: ZDOWVJFTJBBSAO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 385.6, ALogP 5.34, HBA 5, HBD 2, PSA 80, QED 0.48
Compound (SMILES): CCCCCCCCCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: OYCWDHDJTHQWFU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 343.52, ALogP 4.17, HBA 5, HBD 2, PSA 80, QED 0.66
Compound (SMILES): CCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: MBNBZXNACITBKV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 245.33, ALogP 1.43, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): O=C(O)COCCCCC1=CCC[C@@H]1NS(=O)(=O)c1ccc(F)cc1
InChIKey: JVICSHHHDGNHAT-INIZCTEOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.43, ALogP 2.46, HBA 4, HBD 2, PSA 92.7, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CCC=C2CCCCOCC(=O)O)cc1
InChIKey: LZDSMSIGSRGFHQ-KRWDZBQOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 367.47, ALogP 2.63, HBA 4, HBD 2, PSA 92.7, QED 0.49
Compound (SMILES): O=C(O)CCC/C=C\C[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1
InChIKey: FSSSDPWFJBFSRT-CIWJSOGRSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 387.45, ALogP 3.42, HBA 3, HBD 2, PSA 83.47, QED 0.5
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NC1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: ZOSLWYPGKZWGQK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Concentration required for 50% inhibition of [125I]eotaxin binding to human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 432.01, ALogP 4.82, HBA 5, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): COc1cccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
InChIKey: HDNCDAIQTLSPPL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 353.43, ALogP 2.46, HBA 7, HBD 2, PSA 98.46, QED 0.86
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: XDQRBLYRUNYSPJ-MWHXNUDOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 828.99, ALogP -0.97, HBA 11, HBD 11, PSA 301.24, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: NUNBRHVOPFWRRG-RCEFDBTISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CC(=O)O)C(N)=O
InChIKey: JRLZOSJEGCSPDI-MYEXFQPZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1
Measurement: Ki = 9.46 nM (pChEMBL 8.020000457763672)
Descriptors: MW 818.03, ALogP 0.44, HBA 11, HBD 9, PSA 272.14, QED 0.07
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: JRLZOSJEGCSPDI-CKGIDNKHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 818.03, ALogP 0.44, HBA 11, HBD 9, PSA 272.14, QED 0.07
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: ONMGGZXFFLHFSX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 517.01, ALogP 5.55, HBA 5, HBD 2, PSA 107.08, QED 0.32
Compound (SMILES): OC1CCCCC1NC1CCc2ccccc21
InChIKey: HJLPABFCTRFICV-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 231.34, ALogP 2.57, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(C2CCCCC2O)CC1
InChIKey: QJCCAWADLGRXFF-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.42, ALogP 2.68, HBA 5, HBD 2, PSA 61.52, QED 0.89
Compound (SMILES): O=C(CCC(=O)Nc1cccc2c1CC(N1CCC(c3ccccc3)CC1)C(O)C2)NNC(=O)CCC(=O)Nc1cccc2c1CC(N1CCC(c3ccccc3)CC1)C(O)C2
InChIKey: RPKDUSNTVQLLLU-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 841.07, ALogP 5.39, HBA 8, HBD 6, PSA 163.34, QED 0.1
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: NLYFLAHUZKJMBO-JXWMPUJASA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% control drug free uninfected cells on serotype 14
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 634.77, ALogP 3.58, HBA 7, HBD 4, PSA 151.93, QED 0.16
Compound (SMILES): O=C(O)CCC/C=C\C[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: ZBGCMRMFDMEKCH-HCBHUFDISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.44, ALogP 3.56, HBA 3, HBD 2, PSA 83.47, QED 0.49
Compound (SMILES): O=C(O)COCCCCC1=CCC[C@@H]1NS(=O)(=O)c1ccccc1
InChIKey: HZDNKUBXMSGHSC-INIZCTEOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.44, ALogP 2.33, HBA 4, HBD 2, PSA 92.7, QED 0.5
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C(O)c2ccccc2)c1
InChIKey: UFLGFZJGNWQDJQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 323.4, ALogP 1.95, HBA 6, HBD 3, PSA 100.23, QED 0.8
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CNc2ccc(Cl)cc2)c1
InChIKey: ZWDTZORUEWRXEV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Pneumocystis carinii.
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 356.86, ALogP 3.14, HBA 6, HBD 3, PSA 92.03, QED 0.78
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1c1ccccc1)N2
InChIKey: JEZUFWYDKGYUCS-DBBXXEFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine (DA) transporter
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 245.32, ALogP 2.08, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)P(=O)(O)CC(CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: SNARVSKRSPZKKQ-UUONJMKCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 657.75, ALogP 3.17, HBA 6, HBD 6, PSA 182.8, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MVZCJIWBCGVQKO-GEECORNHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1167.28
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(Cl)c2)c1
InChIKey: JEJKECLVSUQMHZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 357.85, ALogP 3.1, HBA 6, HBD 2, PSA 89.23, QED 0.88
Compound (SMILES): CCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: LYIAPCQBECZCGT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 261.33, ALogP 1.27, HBA 6, HBD 2, PSA 89.23, QED 0.86
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](CNS(=O)(=O)c2ccc(F)cc2)CC[C@H]1F
InChIKey: TXVHIPLHALDMNA-XZFNAPLISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 401.48, ALogP 3.67, HBA 3, HBD 2, PSA 83.47, QED 0.46
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C3=NCCN3C)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: XBCIKUZXKQMGHW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.47, ALogP 4.56, HBA 5, HBD 1, PSA 62.52, QED 0.5
Compound (SMILES): COP(=O)(CCC1CCN(C[C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1)c1ccccc1
InChIKey: RPBLAMOSILDGGB-DYOXTUNASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 556.66, ALogP 5.45, HBA 5, HBD 1, PSA 70.08, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1CCc2ccccc21
InChIKey: PRRJHDLIZGFHHO-NETNXBRUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 528.69, ALogP 5.54, HBA 4, HBD 3, PSA 87.66, QED 0.32
Compound (SMILES): CO[C@H]1CCC[C@@H](N2CCC(c3ccccc3)CC2)[C@@H]1O
InChIKey: NAKRPILSDWVBMV-SQNIBIBYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 289.42, ALogP 2.79, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CC(C)(C)C(=O)NCCCCN1CCN(c2ccccc2)CC1
InChIKey: DEBXCTLSFPSLKI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 317.48, ALogP 2.75, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): O[C@H]1[C@H](N2CCC(c3ccccc3)CC2)CCC[C@H]1c1ccccc1
InChIKey: ARMCCMGWCGEPLI-YTFSRNRJSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 335.49, ALogP 4.56, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H](O)[C@H](N2CCC(c3ccccc3)CC2)C1
InChIKey: RPVNWNSCIMFVSA-XUVXKRRUSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 315.5, ALogP 4.44, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): OC1CCCC1N1CCC(c2ccccc2)CC1
InChIKey: ZCHXQEYBMVFQQT-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 245.37, ALogP 2.78, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: HNGKQKBNYUXDJL-MAJWKWKESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 588.76, ALogP 5.59, HBA 5, HBD 1, PSA 77.92, QED 0.36
Compound (SMILES): CCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC(CC1CCNCC1)C(=O)C(=O)O
InChIKey: XGBZCNBGRVNZRS-JUODMZLFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin with respect to Argatroban
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 542.7, ALogP 0.78, HBA 7, HBD 4, PSA 161.98, QED 0.26
Compound (SMILES): O=C(Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O)N[C@@H](CC1CCNCC1)C(=O)C(=O)NCc1ccccc1
InChIKey: IIVPRVZZJSGVHM-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin with respect to Argatroban
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 593.71, ALogP 1.55, HBA 8, HBD 4, PSA 155.47, QED 0.22
Compound (SMILES): O=C(NCc1ccccc1)C(=O)[C@H](CC1CCNCC1)NC(=O)[C@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1
InChIKey: APMJXWYGVOBYKJ-AJQTZOPKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin with respect to Argatroban
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 594.76, ALogP 3.96, HBA 5, HBD 3, PSA 107.61, QED 0.28
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCN(C)Cc1ccccc1
InChIKey: VAHDNXLTPLSBHW-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 5-hydroxytryptamine 3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 347.85, ALogP 2.79, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): O=C1/C(=C\c2ccccc2)c2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: SVSXJEHCGDMBTP-QOMWVZHYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 458, ALogP 5.44, HBA 3, HBD 0, PSA 26.79, QED 0.46
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2F)=NC1Cc1c[nH]c2cc(F)ccc12
InChIKey: GQTCTQRKCLZYOT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 ~ 100000 nM (pChEMBL 4)
Descriptors: MW 401.42, ALogP 4.85, HBA 2, HBD 2, PSA 57.25, QED 0.51
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(N3CCCCC3)ccc21
InChIKey: GZFMTTIEYCQXLS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 570.18, ALogP 7.02, HBA 4, HBD 1, PSA 48.71, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)NO)C(=O)C(N)CNC(=O)OCc2ccccc2Cl)cc1
InChIKey: OPQJIHUFOGLFFW-NRWPOFLRSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 649.08, ALogP 1.97, HBA 11, HBD 4, PSA 195.82, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FDMHNZMFFDOIBY-NPXOPAQHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1491.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: YUSVDNMVXIYFKT-NGASOAAYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1492.7
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: WPCFPVBNYCMTBX-RWMPNLSWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1206.28
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCNCCC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: XKWFITBTBHJPRG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 535.6, ALogP 3.46, HBA 7, HBD 2, PSA 113.4, QED 0.4
Compound (SMILES): O=C(OC1CCCCC1N1CCC(c2ccccc2)CC1)c1ccccc1
InChIKey: FFBGIFBVWIAEIA-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 363.5, ALogP 5.03, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccc(C(F)(F)F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: UPFGSIPNBKPQPB-LXLYTFERSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 574.7, ALogP 7.24, HBA 3, HBD 1, PSA 43.78, QED 0.29
Compound (SMILES): COc1ccc(N2CCN(C3CCCCC3O)CC2)cc1
InChIKey: VIMVGICKXAZKDC-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 290.41, ALogP 2.12, HBA 4, HBD 1, PSA 35.94, QED 0.92
Compound (SMILES): CN(C)c1ccc(C2CCN(C3CCCCC3O)CC2)cc1
InChIKey: PYZSPSOZFSNJEF-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 302.46, ALogP 3.24, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): Nc1ccc(C2CCN(C3CCCCC3O)CC2)cc1
InChIKey: QKZZLSKHUZZWJR-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.41, ALogP 2.75, HBA 3, HBD 2, PSA 49.49, QED 0.82
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: YBQKEAUCKLRLLA-LXLYTFERSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 556.71, ALogP 7.16, HBA 3, HBD 1, PSA 43.78, QED 0.34
Compound (SMILES): O=C1Cc2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: DJGZZEUZZHAVEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 369.9, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): N=C(N)S/C=C\C(=O)O
InChIKey: QEYNZJBVNYDZKZ-UPHRSURJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 146.17, ALogP 0.21, HBA 3, HBD 3, PSA 87.17, QED 0.3
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C
InChIKey: CSWRAOHDICNMPU-LLZJGCNPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease (NY-5)
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 555.74, ALogP 3.37, HBA 6, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): OB(O)c1ccc(Cl)cc1Cl
InChIKey: QNEGDGPAXKYZHZ-UHFFFAOYSA-N
Target: Subtilisin BL (SINGLE PROTEIN), Bacillus lentus
UniProt: P29599
Assay: Competitive inhibition of Subtilisin BL wild type enzyme from Bacillus lentus
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 190.82
Compound (SMILES): N=C(N)Nc1ccc(C(=O)O)cc1
InChIKey: SXTSBZBQQRIYCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped-flow assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 179.18, ALogP 0.69, HBA 2, HBD 4, PSA 99.2, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ACVHWIAXUHRQNU-QFQBIIJLSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 1233.34
Compound (SMILES): OC1CCCCC1N1CCC(CCC2CCN(C3CCCCC3O)CC2)CC1
InChIKey: UXJJXSCTIJAESY-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.63, ALogP 3.8, HBA 4, HBD 2, PSA 46.94, QED 0.75
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: BAIHRGSFCCUSBJ-ZIEPZQJASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1169.26
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: YNOZWYYXUDMUKS-VJWVKIIASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1023.15
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VWTHCQXZBUNSGJ-VSGHQPEVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1135.29
Compound (SMILES): O=C(CCC1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: YDBGAVBSGNGJBY-QTKNLHBISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 534.72, ALogP 6.25, HBA 4, HBD 1, PSA 60.85, QED 0.37
Compound (SMILES): OC1CCCCC1N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: ZXCRMZVVQZLJGE-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 293.84, ALogP 3.82, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CCP(=O)(O)c3ccccc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: WDNJDEHYMQIMMS-RFYMFKDESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 542.63, ALogP 4.79, HBA 4, HBD 2, PSA 81.08, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1C(N)=O
InChIKey: ROOKYLNNFCRHNK-YKLNUHBLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 571.72, ALogP 4.25, HBA 5, HBD 4, PSA 130.75, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: ZJBUCZFZQXPYFC-CDIAIWBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 544.69, ALogP 4.51, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): O=C(O)C(CCC1CCN(C[C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1)c1ccc(F)cc1
InChIKey: ADFRLQLNMJKEBV-XNUHKXAHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 554.68, ALogP 5.59, HBA 4, HBD 2, PSA 81.08, QED 0.36
Compound (SMILES): O=C(CN1CCCCC(NS(=O)(=O)Cc2ccccc2)C1=O)N[C@@H](CC1CCNCC1)C(=O)C(=O)NCc1ccccc1
InChIKey: GZNIESCUBHGBRT-GEVKEYJPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin with respect to Argatroban
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 611.77, ALogP 1.25, HBA 7, HBD 4, PSA 153.78, QED 0.25
Compound (SMILES): O=C(NCc1ccccc1)C(=O)[C@H](CC1CCNCC1)NC(=O)[C@H]1CCCN1C(=O)[C@@H]1NCC[C@H]2CCCC[C@H]21
InChIKey: WJAVJDNRILGCRZ-IURCNINISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin with respect to Argatroban
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 551.73, ALogP 1.91, HBA 6, HBD 4, PSA 119.64, QED 0.35
Compound (SMILES): COc1cc(Cl)ccc1N1CCN(CCCCNC(=O)C(C)(C)C)CC1
InChIKey: BXDBIOHPDJQSGV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.95, ALogP 3.41, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UZBRIIIMCCZYJP-UWIKHGGDSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1160.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AOTBKOSXAWUJRH-WZZBYECKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1178.31
Compound (SMILES): O=C1/C(=C/c2cccnc2)c2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: FYSWFXXEYMAVNL-XIEYBQDHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 458.99, ALogP 4.83, HBA 4, HBD 0, PSA 39.68, QED 0.5
Compound (SMILES): CCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC(CC1CCNCC1)C(=O)c1nccs1
InChIKey: QKNLMIPXSWFEPI-NRSZHQCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin with respect to Argatroban
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 581.81, ALogP 2.47, HBA 8, HBD 3, PSA 137.57, QED 0.32
Compound (SMILES): O=C(O)CCn1ccnc1
InChIKey: VSFNAZLYGOOSEY-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Binding affinity to recombinant human PHD3-Fe2+ complex expressed in Escherichia coli using HIF19 peptide as substrate by fluorescence emission spectroscopy
Measurement: Kd = 0.0544 nM (pChEMBL 10.260000228881836)
Descriptors: MW 140.14, ALogP 0.36, HBA 3, HBD 1, PSA 55.12, QED 0.66
Compound (SMILES): CN(CC(=O)O)C(=N)N
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -1.1, HBA 2, HBD 3, PSA 90.41, QED 0.33
Compound (SMILES): OB(O)c1cccc(Br)c1
InChIKey: AFSSVCNPDKKSRR-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory constant was determined against class A RTEM-1 Beta-lactamase from Escherichia coli
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 200.83
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: OGUBVLIFQZTDDU-ULNSLHSMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 516.68, ALogP 5.09, HBA 4, HBD 3, PSA 87.66, QED 0.31
Compound (SMILES): CN1C(=O)/C(=C\c2ccsc2)N=C(c2ccccc2)c2ccccc21
InChIKey: BLZAGSMIZITJHD-QGOAFFKASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 344.44, ALogP 4.6, HBA 3, HBD 0, PSA 32.67, QED 0.63
Compound (SMILES): CCOC(=O)C1(c2cccc(OCc3ccc4c(ccc(=O)n4C)c3)c2)CCOCC1
InChIKey: OATBNTYOFYSQDE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase from human whole blood
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 421.49, ALogP 3.73, HBA 6, HBD 0, PSA 66.76, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: BNWZXNCSAKOWGJ-LWCMRKJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1199.28
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)[C@@H](C)O)C(C)C
InChIKey: MKPBJORHTYAOHJ-XTKYLXMCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1065.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HIBHRGLLICSWBU-GVUYKIJGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1155.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YVYFHVXGVLURQW-UCJPANFXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1091.19
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: JKGWVAWQLMZWTL-NEHXLYQVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1224.33
Compound (SMILES): OC1CC2CCCCC2CC1N1CCC(c2ccccc2)CC1
InChIKey: KBAUXYUOKBLCFC-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 313.49, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): OC1CCCCC1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from Vesamicol receptor of Torpedo californica
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88