lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCn1c(=O)c2[nH]c(/C=C/c3cccc(Cl)c3)nc2n(CC(C)C)c1=O
InChIKey: XGQKCXRYLZPINK-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 382.85, ALogP 3, HBA 5, HBD 1, PSA 72.68, QED 0.69
Compound (SMILES): CN(C)CCCOc1cccc2ccccc12
InChIKey: SXGKLZKUQVTUDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 229.32, ALogP 3.17, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): Cc1cn(-c2nccc(N3C[C@@H](C)N(c4ccnc([C@@H](C)O)n4)[C@@H](C)C3)n2)cn1
InChIKey: UOBDMGUAUKCVNY-OWCLPIDISA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27867
Assay: Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.48, ALogP 1.92, HBA 9, HBD 1, PSA 96.09, QED 0.72
Compound (SMILES): COc1cc(COCC(c2ccccc2)N2CCNCC2)cc(OC)c1OC
InChIKey: XZQROZSCHKOGLE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 386.49, ALogP 2.88, HBA 6, HBD 1, PSA 52.19, QED 0.72
Compound (SMILES): CN(C(=O)Cc1c[nH]c2ccc(C(=N)N)cc12)c1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: IDEBRVLRSCFDGV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 461.55, ALogP 2.97, HBA 4, HBD 4, PSA 146.13, QED 0.26
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(C2CCCNC2)n1
InChIKey: ODQOVPZYTCNITC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 439.54, ALogP 2.68, HBA 6, HBD 3, PSA 119.11, QED 0.56
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(c1cccc2ccccc12)N1CCC(N2CCCCC2)CC1
InChIKey: UEXAKWLHQITACD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 591.64, ALogP 7.23, HBA 3, HBD 1, PSA 35.58, QED 0.29
Compound (SMILES): CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1S(=O)(=O)c1ccccc1C(=O)O
InChIKey: YJKCUVNGSUFXLA-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity towards LTB4 receptor guinea pig spleen cells using [3H]LTB4 as radioligand
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 592.69, ALogP 7.09, HBA 6, HBD 2, PSA 110.13, QED 0.16
Compound (SMILES): CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Sc1ccccc1C(=O)O
InChIKey: CAVSVHMDTRPSFI-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity towards LTB4 receptor guinea pig spleen cells using [3H]LTB4 as radioligand
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 560.69, ALogP 8.41, HBA 5, HBD 2, PSA 75.99, QED 0.16
Compound (SMILES): CCCc1c(Cc2ccccc2C(=O)O)cccc1OCCCOc1cc(O)c(-c2ccc(F)cc2)cc1CC
InChIKey: RNMNAOKPFGPBSK-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity towards LTB4 receptor guinea pig spleen cells using [3H]LTB4 as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 542.65, ALogP 7.85, HBA 4, HBD 2, PSA 75.99, QED 0.17
Compound (SMILES): CC(C)NCCCOc1cccc2[nH]ccc12
InChIKey: WVZTUANJXARAQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.33, ALogP 2.93, HBA 2, HBD 2, PSA 37.05, QED 0.75
Compound (SMILES): CCCN(C)CCOc1ccccc1C1CCCC1
InChIKey: CYBKSEBILRDZJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 261.41, ALogP 4.06, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc(COCC(c2ccccc2)N2CCNCC2)c(C(F)(F)F)c1
InChIKey: IHOJMXXFLZHXRR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 432.41, ALogP 4.89, HBA 3, HBD 1, PSA 24.5, QED 0.66
Compound (SMILES): CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC(c1ccccc1)N1CCC(N2CCCCC2)CC1
InChIKey: MQKHVKMWIBXXJD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 541.62, ALogP 6.89, HBA 3, HBD 0, PSA 9.72, QED 0.34
Compound (SMILES): CN(CC(c1ccccc1Br)N1CCC(N2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YHNFCOYWNUQUGQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 634.5, ALogP 7.18, HBA 3, HBD 0, PSA 26.79, QED 0.3
Compound (SMILES): CC(C)N1CCN(C(CN(C)C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc3c2OCO3)CC1
InChIKey: YOMKURGHXWLZFQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 559.55, ALogP 5.22, HBA 5, HBD 0, PSA 45.25, QED 0.44
Compound (SMILES): CC1(C)CCOc2ccc(C(=O)Oc3ccc(/C=N/N=C(/N)S)cc3)cc21
InChIKey: SMLQDCCTDXVYIJ-WSDLNYQXSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing human Retinoic acid receptor RAR alpha
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.47, ALogP 3.54, HBA 5, HBD 2, PSA 86.27, QED 0.21
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CCCNC(=O)[C@H]3CCNC[C@@H]3c3ccccc3)c2=O)cc1
InChIKey: ZTDASVGLWSALBL-URLMMPGGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required to inhibit binding of [125I]-NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-4-receptor (MC4R)
Measurement: IC50 = 2755 nM (pChEMBL 5.559999942779541)
Descriptors: MW 589.16, ALogP 5.49, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CCCNC(=O)[C@H]3CNCC[C@@H]3c3ccccc3)c2=O)cc1
InChIKey: XNTXBSPADVVTGZ-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required to inhibit binding of [125I]-NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-4-receptor (MC4R)
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 589.16, ALogP 5.49, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(c1ccccc1Br)N1CCC(N2CCCCC2)CC1
InChIKey: IKLSMBSHBLSZOC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 620.48, ALogP 6.84, HBA 3, HBD 1, PSA 35.58, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: YSNFTNHTIDTYQW-HBMCJLEFSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 531.63, ALogP 2.05, HBA 7, HBD 6, PSA 154.06, QED 0.24
Compound (SMILES): COc1ccccc1C(CNC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(O)(c2ccccc2)CC1
InChIKey: HWAOAHKCJZNXSB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 580.57, ALogP 6.12, HBA 4, HBD 2, PSA 61.8, QED 0.32
Compound (SMILES): CN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIKey: YMPYNBMELXUYDF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 446.44, ALogP 5.23, HBA 3, HBD 0, PSA 15.71, QED 0.57
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(C)(C)CC(C)(C)S3)cc1
InChIKey: JZHWLPKXASYCHY-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing human Retinoic acid receptor RAR alpha
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 383.51, ALogP 5.28, HBA 4, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): COc1cccc(CCCCNCCOc2ccccn2)c1
InChIKey: KNABGQWLUPBQHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 300.4, ALogP 3.08, HBA 4, HBD 1, PSA 43.38, QED 0.68
Compound (SMILES): O=C(c1ccc(-c2ccc(O)cc2)o1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: FMOZDELGJWKWRP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 492.49, ALogP 5.38, HBA 7, HBD 2, PSA 105.26, QED 0.35
Compound (SMILES): CCCN[C@@H]1CCc2c(F)cccc2C1
InChIKey: PAFOMDPWWHFCGE-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]quinpirole from Dopamine receptor D2
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 207.29, ALogP 2.68, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CC(C)N[C@@H]1CCc2c(F)cccc2C1
InChIKey: PEALWHNJZNZNMZ-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]quinpirole from Dopamine receptor D2
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 207.29, ALogP 2.68, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): N[C@@H]1CCc2c(F)cccc2C1
InChIKey: VCSRUJJOQUHUJC-MRVPVSSYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]quinpirole from Dopamine receptor D2
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 165.21, ALogP 1.64, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): Cc1cc(Cl)ccc1OCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1
InChIKey: RWSDJJXSOOFDEQ-QFIPXVFZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of Prolyl endopeptidase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 440.97, ALogP 4.38, HBA 3, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CC(C)OC(=O)C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
InChIKey: WQIKVOZGRZYJOV-HBMCJLEFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 524.66, ALogP 1.13, HBA 8, HBD 4, PSA 168.13, QED 0.14
Compound (SMILES): COc1cccc2c(CCCNCCOc3ccccn3)cccc12
InChIKey: DFNUNBHMMOZMON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 336.44, ALogP 3.84, HBA 4, HBD 1, PSA 43.38, QED 0.6
Compound (SMILES): NCCCC[C@H](NC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1)C(=O)C(=O)O
InChIKey: BKVHHNCGQAGLEV-VQTJNVASSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 510.63, ALogP 1.04, HBA 7, HBD 5, PSA 179.13, QED 0.15
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CCC(=O)NCCOc3ccccc3)c2=O)cc1
InChIKey: SZUBEEHEROIUPN-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required to inhibit binding of [125I]NDP-alpha-MSH from membranes prepared from CHO cells expressing human MC4R
Measurement: IC50 = 5.598 nM (pChEMBL 8.25)
Descriptors: MW 536.05, ALogP 5.17, HBA 7, HBD 1, PSA 82.45, QED 0.27
Compound (SMILES): CN(C)CCn1ccc2ccc(C3=CCSCC3)cc21
InChIKey: DMVIFNBSEKFYMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in Chinese hamster ovary cells (CHO cells)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 286.44, ALogP 3.72, HBA 3, HBD 0, PSA 8.17, QED 0.85
Compound (SMILES): CC1(C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC32C)N=N1
InChIKey: XFRVTPWXXZOYFP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibitory activity against Cytochrome P450 17 from human testicular microsomes
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 328.5, ALogP 5.11, HBA 3, HBD 1, PSA 44.95, QED 0.67
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CCC(=O)NC3CCCCNC3=O)c2=O)cc1
InChIKey: WIQSKJYQQHUGDR-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required to inhibit binding of [125I]NDP-alpha-MSH from membranes prepared from CHO cells expressing human MC4R
Measurement: IC50 = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 527.05, ALogP 3.76, HBA 7, HBD 2, PSA 102.32, QED 0.46
Compound (SMILES): CN(CC(c1ccc(F)c(Cl)c1)N1CCC(N2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XISNOFDWXKRFRH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 608.04, ALogP 7.21, HBA 3, HBD 0, PSA 26.79, QED 0.31
Compound (SMILES): CC12CCC(O)CC1=CCC1C2CCC2(C)C(CC3CN3)CCC12
InChIKey: KRFWHRJXDKUGAA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Tested for inhibitory activity against Cytochrome P450 17 from rat testicular microsomes
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 329.53, ALogP 4.29, HBA 2, HBD 2, PSA 42.17, QED 0.59
Compound (SMILES): CN(CC(c1ccc(F)cc1Cl)N1CCC(N2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JNEKMFLSGNIIOD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 608.04, ALogP 7.21, HBA 3, HBD 0, PSA 26.79, QED 0.31
Compound (SMILES): C[C@]12N[C@H](Cc3ccccc31)c1ccccc12.O=C(O)/C=C\C(=O)O
InChIKey: QLTXKCWMEZIHBJ-PJGJYSAQSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal cortex homogenates after 2 hrs by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 221.3, ALogP 3.15, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nccs1
InChIKey: KEXNRHUZOQEOLZ-HBMCJLEFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 555.77, ALogP 2.21, HBA 8, HBD 3, PSA 151.56, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)O
InChIKey: YBXORDHMXAYVLX-ORYQWCPZSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.56, ALogP 2.14, HBA 6, HBD 5, PSA 154.06, QED 0.34
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(C(c1ccccc1)c1ccccc1)N1CCC(N2CCCCC2)CC1
InChIKey: UDONPFJJAMEMDG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 631.71, ALogP 7.53, HBA 3, HBD 1, PSA 35.58, QED 0.25
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NC(CCS)C(=O)O)c1ccc2ccccc2c1
InChIKey: NOMQSLQBBZOVCN-LBAQZLPGSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.53, ALogP 3.07, HBA 4, HBD 4, PSA 95.5, QED 0.39
Compound (SMILES): c1cc2c3c(c1)CC[C@@H]3CCC2
InChIKey: BDAGIAXQQBRORQ-NSHDSACASA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 158.24, ALogP 3.05, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): CN(CC(c1cccc2c1OCO2)N1CCC(N2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XTGGBXGXBHZDDH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 599.62, ALogP 6.15, HBA 5, HBD 0, PSA 45.25, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccccc1)[C@@H](O)CC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: AOLQBHBDLWMQMX-JITMHATOSA-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 = 0.2692 nM (pChEMBL 9.569999694824219)
Descriptors: MW 589.69, ALogP 4.42, HBA 7, HBD 4, PSA 151.03, QED 0.19
Compound (SMILES): COc1cccc2nc(N)nc(N)c12
InChIKey: FYEWYRWGCVGNJW-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 190.21, ALogP 0.8, HBA 5, HBD 2, PSA 87.05, QED 0.69
Compound (SMILES): Nc1nc(N)nc(-c2ccccc2)n1
InChIKey: GZVHEAJQGPRDLQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 187.21, ALogP 0.7, HBA 5, HBD 2, PSA 90.71, QED 0.69
Compound (SMILES): O=Cc1ccc(-c2ccc(C(=O)N3Cc4c(nc5ccccc5c4O)C3c3ccc4c(c3)OCO4)o2)cc1
InChIKey: UWCZSTHYLRBLJW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: Ki = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 504.5, ALogP 5.49, HBA 7, HBD 1, PSA 102.1, QED 0.32
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)C(=O)O
InChIKey: VLAKJVSHPPHPOL-IKGGRYGDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 418.49, ALogP -0.19, HBA 6, HBD 4, PSA 155.82, QED 0.29
Compound (SMILES): NCCCC[C@H](NC(=O)CN(C1CC1)C1Cc2ccccc2C1)C(=O)c1nccs1
InChIKey: JSKMVHUXIFUGCO-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.59, ALogP 2.57, HBA 6, HBD 2, PSA 88.32, QED 0.43
Compound (SMILES): N=C(N)C[C@H]1CC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
InChIKey: ULBIQVFYMZSFPS-DSYNPFFXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 553.73, ALogP 2.71, HBA 5, HBD 4, PSA 145.45, QED 0.25
Compound (SMILES): NCCCC[C@H](NC(=O)CN(C(=O)[C@H](N)CC1CCCCC1)C1CC1)C(=O)c1nccs1
InChIKey: MIOHCCFKHZQDPS-MOPGFXCFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 463.65, ALogP 2.23, HBA 7, HBD 3, PSA 131.41, QED 0.3
Compound (SMILES): C1=NCCc2c1[nH]c1cccc(OCc3ccccc3)c21
InChIKey: PDDAAIIESIEEAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2A receptor by [3H]ketanserin displacement.
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 276.34, ALogP 3.72, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): Nc1nc(N)nc(-c2ccc(Cl)cc2)n1
InChIKey: ZHMAVICRSKFCFD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 221.65, ALogP 1.36, HBA 5, HBD 2, PSA 90.71, QED 0.76
Compound (SMILES): CC(C)N1CCN(C(CNC(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc3c2OCO3)CC1
InChIKey: UOHXABZVHYTRLO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 545.52, ALogP 4.88, HBA 5, HBD 1, PSA 54.04, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS)C(=O)O
InChIKey: QVTWSIWAZAOEHS-KBPBESRZSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 382.48, ALogP 2.01, HBA 5, HBD 4, PSA 104.73, QED 0.51
Compound (SMILES): CN(CC(c1cccc2c1OCO2)N1CCC(N2CCCCC2)CC1)C(=O)Cc1ccccc1Br
InChIKey: BZGHFPLJOCCYIG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 542.52, ALogP 4.87, HBA 5, HBD 0, PSA 45.25, QED 0.5
Compound (SMILES): COc1ccccc1C(CNC(=O)Cc1cccc(OC(C)C)c1)N1CCN(C2CCCCC2)CC1
InChIKey: IFHAMYMAFCZVIW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 493.69, ALogP 4.83, HBA 5, HBD 1, PSA 54.04, QED 0.51
Compound (SMILES): CSCCSCCC(=O)OC[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2C
InChIKey: WSLCFIYYDJNWLK-KAXARAQCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: The compound was tested in vitro for high binding affinity for the Dopamine transporter (DAT) using competitive binding assay.
Measurement: IC50 = 0.227 nM (pChEMBL 9.640000343322754)
Descriptors: MW 411.61, ALogP 4.42, HBA 5, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1C(=O)c1ccccc1C(=O)O
InChIKey: FTBUTMHYVSIDRY-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity towards LTB4 receptor guinea pig spleen cells using [3H]LTB4 as radioligand
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 556.63, ALogP 7.49, HBA 5, HBD 2, PSA 93.06, QED 0.13
Compound (SMILES): CN(CC(c1cccc2c1OCO2)N1CCN(C2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HHQOEPKLIPHRNY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 599.62, ALogP 6.15, HBA 5, HBD 0, PSA 45.25, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc(C(=O)N3Cc4c(nc5ccccc5c4O)C3c3ccc4c(c3)OCO4)o2)cc1
InChIKey: PHHZIJWFNAUADE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 569.6, ALogP 5.05, HBA 8, HBD 2, PSA 131.2, QED 0.3
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NS(=O)(=O)Cc1ccccc1)C(=O)C(=O)O
InChIKey: RYVLXFNMWHRYFM-BZSNNMDCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 540.6, ALogP -0.79, HBA 8, HBD 5, PSA 213.27, QED 0.14
Compound (SMILES): COc1ccccc1C(C1CCCCN1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCCCC2)CC1
InChIKey: OIPUCUYEXWXJEQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 611.67, ALogP 7.42, HBA 4, HBD 0, PSA 36.02, QED 0.32
Compound (SMILES): CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(Cc1c[nH]c2ccccc12)N1CCN(C2CCCCC2)CC1
InChIKey: CBPSLOOFWLIHIO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 608.67, ALogP 6.77, HBA 3, HBD 1, PSA 42.58, QED 0.29
Compound (SMILES): CC1=NCCc2c1[nH]c1cccc(OC(C)C)c21
InChIKey: TUZDNNOGTQZFTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2A receptor by [3H]ketanserin displacement.
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 242.32, ALogP 3.32, HBA 2, HBD 1, PSA 37.38, QED 0.86
Compound (SMILES): CC(C)Oc1cccc2[nH]c3c(c12)CCN=C3
InChIKey: AVEXRLIJJJGQHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2A receptor from fundus tissue was determined using [3H]mesulergine as radioligand
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 228.29, ALogP 2.93, HBA 2, HBD 1, PSA 37.38, QED 0.84
Compound (SMILES): CN(CC(c1cccc2c1OCO2)N1CCC(N2CCCCC2)CC1)C(=O)Cc1ccccc1Cl
InChIKey: FXCOGDWCXOXCRA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 498.07, ALogP 4.76, HBA 5, HBD 0, PSA 45.25, QED 0.55
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NC(CCS)C(=O)OCc1ccccc1
InChIKey: CQXJDCFQFSSEBI-AMVUTOCUSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.65, ALogP 3.89, HBA 5, HBD 3, PSA 84.5, QED 0.24
Compound (SMILES): Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1
InChIKey: KIFDSGGWDIVQGN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 348.45, ALogP 5.21, HBA 2, HBD 2, PSA 52.04, QED 0.43
Compound (SMILES): CC1(C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC32C)NN1
InChIKey: JHDIOWXROSUEFV-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Tested for inhibitory activity against Cytochrome P450 17 from rat testicular microsomes
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.52, ALogP 3.75, HBA 3, HBD 3, PSA 64.11, QED 0.51
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(c1cccc2c1OCO2)N1CCC(N2CCCCC2)CC1
InChIKey: OMLNPCUJLGBVNZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 585.59, ALogP 5.8, HBA 5, HBD 1, PSA 54.04, QED 0.42
Compound (SMILES): CN(C)c1ccc(-c2ccc(C(=O)N3Cc4c(nc5ccccc5c4O)C3c3ccc4c(c3)OCO4)o2)cc1
InChIKey: FIEUMTSYLULJML-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 3.74 nM (pChEMBL 8.430000305175781)
Descriptors: MW 519.56, ALogP 5.74, HBA 7, HBD 1, PSA 88.27, QED 0.32
Compound (SMILES): O=C(c1ccc(-c2ccncc2)o1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: VIEGJXZYPZFMLT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 477.48, ALogP 5.07, HBA 7, HBD 1, PSA 97.92, QED 0.39
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CCC(=O)N[C@@H]3CCc4ccccc4NC3=O)c2=O)cc1
InChIKey: KHNNYGWTTPEWBC-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required to inhibit binding of [125I]-NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-4-receptor (MC4R)
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 575.09, ALogP 5.05, HBA 7, HBD 2, PSA 102.32, QED 0.31
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: NJJUZJOCORNVNF-ROUUACIJSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 400.5, ALogP 1.85, HBA 4, HBD 4, PSA 95.5, QED 0.46
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCS)C(=O)O
InChIKey: PNSHFPPDCLOSSV-MOPGFXCFSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 414.53, ALogP 2.24, HBA 4, HBD 4, PSA 95.5, QED 0.42
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS)C(=O)O
InChIKey: PNSHFPPDCLOSSV-OALUTQOASA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.53, ALogP 2.24, HBA 4, HBD 4, PSA 95.5, QED 0.42
Compound (SMILES): COc1ccc(CC(=O)NCC(c2ccccc2OC)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: IPHLJEAOWLQDBF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 465.64, ALogP 4.05, HBA 5, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): COc1ccccc1C(CNC(=O)Cc1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: BGJIDILIDBTJSM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 470.06, ALogP 4.7, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): COc1ccccc1C(CNC(=O)Cc1cc(C)cc(C)c1)N1CCC(N2CCCCC2)CC1
InChIKey: AHBIGSLRJOQGEQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 463.67, ALogP 4.66, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): COc1ccccc1C(C1CCCCN1C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCCCC2)CC1
InChIKey: RLHGGWYQVKICLX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 625.7, ALogP 7.35, HBA 4, HBD 0, PSA 36.02, QED 0.3
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CCC(C)NC(=O)[C@H]3CCNC[C@@H]3c3ccccc3)c2=O)cc1
InChIKey: LUZCMPFRWPPMHW-CTIJWOEKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required to inhibit binding of [125I]-NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-4-receptor (MC4R)
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): O=C(c1ccc(-c2ccc(OCCN3CCCC3)cc2)o1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: OLQNPCDTUVACCH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 589.65, ALogP 6.15, HBA 8, HBD 1, PSA 97.5, QED 0.24
Compound (SMILES): CCCN(C(C)C)[C@@H]1CCc2c(F)cccc2C1
InChIKey: LHEQMLMJFATZEM-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]quinpirole from Dopamine receptor D2
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 249.37, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS)C(=O)O
InChIKey: UFWPUFCJAQLQPT-FDFHNCONSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 529.66, ALogP 2.74, HBA 6, HBD 5, PSA 133.83, QED 0.27
Compound (SMILES): COc1cccc(C(CNC(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCC(N3CCCCC3)CC2)c1
InChIKey: LLCSACQWSCTAJV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 571.61, ALogP 6.08, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1[S+]([O-])c1ccccc1C(=O)O
InChIKey: VWKBWVLXVQEVBG-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity towards LTB4 receptor guinea pig spleen cells using [3H]LTB4 as radioligand
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 576.69, ALogP 7.43, HBA 5, HBD 2, PSA 99.05, QED 0.13
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)C(=O)O
InChIKey: ITQNWOLLNYNACX-KSZLIROESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 480.56, ALogP 0.03, HBA 7, HBD 5, PSA 179.13, QED 0.13
Compound (SMILES): O=C(c1ccc(-c2cccnc2)o1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)CCO2
InChIKey: ZPFOXJASRZLHNP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 475.5, ALogP 5.28, HBA 6, HBD 1, PSA 88.69, QED 0.38
Compound (SMILES): O=C(c1ccc(-c2cccnc2)o1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: VACBVKDJXVLWTI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 477.48, ALogP 5.07, HBA 7, HBD 1, PSA 97.92, QED 0.39
Compound (SMILES): CC(C)C1CCN(C2CCN(C(CN(C)C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: MGGLLSWGBUFIRZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 666.58, ALogP 8.61, HBA 3, HBD 0, PSA 26.79, QED 0.26
Compound (SMILES): COc1ccc(C(CN(C)C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCC(N3CCCCC3)CC2)c(OC)c1OC
InChIKey: NTIPCTPRHXCHTR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 645.68, ALogP 6.44, HBA 6, HBD 0, PSA 54.48, QED 0.28
Compound (SMILES): COc1ccccc1CC(=O)N(C)CC(c1cccc2c1OCO2)N1CCC(N2CCCCC2)CC1
InChIKey: APNBVGOWKCRABK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 493.65, ALogP 4.12, HBA 6, HBD 0, PSA 54.48, QED 0.55
Compound (SMILES): COc1cccc2c1CCC/C2=C\CCN1CCN(c2ccccn2)CC1
InChIKey: MEJDASWPPCVZOR-UFWORHAWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 363.51, ALogP 4.02, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)C(=O)O
InChIKey: SXEPQMCBOLFWSB-OTWHNJEPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 496.61, ALogP 0.65, HBA 7, HBD 5, PSA 179.13, QED 0.17
Compound (SMILES): COc1cccc(C2=CCC(N3CCN(c4cccc5ccccc45)CC3)CC2)c1
InChIKey: COSIKLPCGWBEMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.55, ALogP 5.61, HBA 3, HBD 0, PSA 15.71, QED 0.57
Compound (SMILES): COc1cccc(C2=CCC(N3CCN(c4ccccc4OC)CC3)CC2)c1
InChIKey: WNELYPHBVMGNQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 378.52, ALogP 4.46, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): COc1cccc(C2=CCC(N3CCN(c4ccccc4)CC3)CC2)c1
InChIKey: MCVMARUOYHWORW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 348.49, ALogP 4.45, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3cc[nH]n3)=CCC12
InChIKey: NRHKVTYEWPUDKS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of Cytochrome P450 17 from rat testicular microsomes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 338.5, ALogP 4.73, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)O)cccc12
InChIKey: FHMANNOWAJQNPH-RRPNLBNLSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 618.71, ALogP 2.43, HBA 7, HBD 5, PSA 165.14, QED 0.15
Compound (SMILES): COc1cccc(CCCCN2CCN(c3ccccn3)CC2)c1
InChIKey: UYALMDJMDUJNMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in human HeLa cell membranes assessed as stimulation of [35S]GTPgammaS binding after 20 mins by liquid scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 325.46, ALogP 3.24, HBA 4, HBD 0, PSA 28.6, QED 0.73
Compound (SMILES): Cc1c(F)cccc1C(CNC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCCCC2)CC1
InChIKey: MWWXEEPLVDZLJW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 573.6, ALogP 6.52, HBA 3, HBD 1, PSA 35.58, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: BDMBGELOGLFFDM-HBMCJLEFSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.56, ALogP 1.12, HBA 7, HBD 6, PSA 174.29, QED 0.26
Compound (SMILES): CN(CC(c1ccc(F)c(F)c1F)N1CCC(N2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CZRKPNIVWXQJEF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 609.58, ALogP 6.83, HBA 3, HBD 0, PSA 26.79, QED 0.25
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)[C@H]12
InChIKey: QEHHONHMCXHDEB-YZEFDVQJSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 556.08, ALogP 3.54, HBA 5, HBD 0, PSA 95.07, QED 0.53
Compound (SMILES): N#CCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIKey: QDGXTXLVIWMVDH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.45, ALogP 5.12, HBA 4, HBD 0, PSA 39.5, QED 0.42
Compound (SMILES): O=C(O)CN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIKey: KHANBRBFKNNRSS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.44, ALogP 4.68, HBA 4, HBD 1, PSA 53.01, QED 0.54
Compound (SMILES): CSc1cc(C)nc(Cl)c1NC(=O)N(Cc1ccc(Oc2ccc(F)cc2)cc1)C1CCCCCC1
InChIKey: JXEWKNLTFYYEMH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 528.09, ALogP 8.45, HBA 4, HBD 1, PSA 54.46, QED 0.19
Compound (SMILES): CN(CC(c1ccccc1)N1CCC(N2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IXFOAHRLJSIABO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 555.61, ALogP 6.42, HBA 3, HBD 0, PSA 26.79, QED 0.37
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)C12CC1/C(=N\O)c1ccccc1O2
InChIKey: USPCVYGSUNDFSN-OROUUBLGSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibition of Quisqualate-Induced PI Hydrolysis measured in CHO Metabotropic glutamate receptor 1 Expressing Cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.4, ALogP 1.92, HBA 6, HBD 2, PSA 97.22, QED 0.47
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)C12CC1/C(=N\O)c1ccccc1O2
InChIKey: USPCVYGSUNDFSN-MHCBALFRSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibition of Quisqualate-Induced PI Hydrolysis measured in CHO Metabotropic glutamate receptor 1 Expressing Cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.4, ALogP 1.92, HBA 6, HBD 2, PSA 97.22, QED 0.47
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(c1ccc(Cl)c(Cl)c1)N1CCC(N2CCCCC2)CC1
InChIKey: YLAVOXZWKHCONB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 610.47, ALogP 7.38, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): Cc1c(F)cccc1C(CN(C)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCCCC2)CC1
InChIKey: PNZHOGAGCLLDMM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 587.62, ALogP 6.86, HBA 3, HBD 0, PSA 26.79, QED 0.33
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(c1ccc(F)c(F)c1)N1CCC(N2CCCCC2)CC1
InChIKey: GEZMPNGCDQGWGD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 577.56, ALogP 6.35, HBA 3, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1CCc2c(F)cccc2C1
InChIKey: BYVRVQNZFICZEB-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]quinpirole from Dopamine receptor D2
Measurement: Ki = 4.94 nM (pChEMBL 8.3100004196167)
Descriptors: MW 428.59, ALogP 4.88, HBA 3, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): COc1cccc2c(CCCN3CCN(c4ccccn4)CC3)cccc12
InChIKey: XTICRBGKPDRHCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 15 mins by ELISA
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 361.49, ALogP 4, HBA 4, HBD 0, PSA 28.6, QED 0.66