lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc2c(C3=CCN(CCC4OCCc5cc(C(N)=O)ccc54)CC3)c[nH]c12
InChIKey: PPSMJBTUSUDLMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.52, ALogP 3.93, HBA 4, HBD 2, PSA 95.14, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: RZJPYZWXIJSYFQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.5, ALogP 3.46, HBA 6, HBD 1, PSA 78.67, QED 0.49
Compound (SMILES): COC(=O)c1ccc2c(c1)oc(=O)n2C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: JWKSOUFQGFGEKE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 1958 nM (pChEMBL 5.710000038146973)
Descriptors: MW 513.57, ALogP 2.64, HBA 9, HBD 0, PSA 119.13, QED 0.35
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3cc(Cl)ccc23)CC1
InChIKey: BGSCMPXCMQXFNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 435.96, ALogP 4.71, HBA 3, HBD 2, PSA 71.35, QED 0.61
Compound (SMILES): CN(C[C@@H](CCN1CCC(c2cccc(C(F)(F)F)c2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: HJKLDWTVFUDTGJ-RUZDIDTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 565.1, ALogP 7.03, HBA 3, HBD 0, PSA 40.62, QED 0.28
Compound (SMILES): COc1ccccc1C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1
InChIKey: HQINIQYECXZZQZ-RUZDIDTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 527.13, ALogP 6.02, HBA 4, HBD 0, PSA 49.85, QED 0.32
Compound (SMILES): Cc1ccccc1C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1
InChIKey: SDPKOURSOIKXBE-AREMUKBSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 511.13, ALogP 6.32, HBA 3, HBD 0, PSA 40.62, QED 0.34
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CS)Cc1ccccc1)C(N)=O
InChIKey: OFMAEPPAMWAPPB-QWHCGFSZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 326.49, ALogP 1.5, HBA 4, HBD 3, PSA 72.19, QED 0.6
Compound (SMILES): CCSC[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)O
InChIKey: DDZXMZMIRUSLFJ-CHWSQXEVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 327.47, ALogP 2.1, HBA 4, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): O=C(N[C@H](CSCCc1ccccc1)C(=O)O)[C@H](CS)Cc1ccccc1
InChIKey: SZLMBLVDKKRCDJ-RBUKOAKNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.57, ALogP 3.32, HBA 4, HBD 3, PSA 66.4, QED 0.4
Compound (SMILES): O=C(N[C@H](CSCCc1ccccc1)C(=O)O)[C@@H](CS)Cc1ccccc1
InChIKey: SZLMBLVDKKRCDJ-RTBURBONSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.57, ALogP 3.32, HBA 4, HBD 3, PSA 66.4, QED 0.4
Compound (SMILES): Cc1ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc2ccccc2)C(=O)O)cc1C
InChIKey: VYTTUYRKQJLJKH-VQTJNVASSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.6, ALogP 3.89, HBA 4, HBD 3, PSA 66.4, QED 0.51
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: LNRFTLQUUQAWMM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase at 100 nM ATP
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 395.42, ALogP 3.89, HBA 8, HBD 1, PSA 94.86, QED 0.64
Compound (SMILES): CCOc1ccc(/C=C/C(=O)OC)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIKey: BBHZJDWNUYJWFP-FSJABKHUSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase-7
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 651.15, ALogP 4.21, HBA 8, HBD 3, PSA 148.1, QED 0.17
Compound (SMILES): CN(CC1CC2c3ccccc3Cc3ccccc3N2O1)C(=O)C(F)(F)F
InChIKey: DQAMCNMFLLPWQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells using [3H]mesulergine as radioligand
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 376.38, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1N1OC(CN3CCNCC3)CC21
InChIKey: ONUZLDLDGNZGFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells using [3H]mesulergine as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.45, ALogP 2.75, HBA 4, HBD 1, PSA 27.74, QED 0.91
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(N)=O
InChIKey: OFMAEPPAMWAPPB-CHWSQXEVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 326.49, ALogP 1.5, HBA 4, HBD 3, PSA 72.19, QED 0.6
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: ILKQRUVBTOCMJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1C)C(=O)O
InChIKey: FGXXIAHRYGHABD-ZIAGYGMSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 341.5, ALogP 2.41, HBA 4, HBD 3, PSA 66.4, QED 0.6
Compound (SMILES): O=C(NCCO)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: VPPVTAXVSCINNS-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 331.35, ALogP 0.79, HBA 5, HBD 2, PSA 100.54, QED 0.74
Compound (SMILES): CCOc1nc2ccccc2c(=O)o1
InChIKey: LNKMWCFXYLCVPI-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 191.19, ALogP 1.59, HBA 4, HBD 0, PSA 52.33, QED 0.72
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2[nH]nc3cc(F)ccc23)CC1
InChIKey: NPKCLZQNGLZUCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.49, ALogP 3.59, HBA 4, HBD 2, PSA 84.24, QED 0.66
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2coc3cc(F)ccc23)CC1
InChIKey: URMWJMIKSZNNLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 420.48, ALogP 4.46, HBA 4, HBD 1, PSA 68.7, QED 0.66
Compound (SMILES): Cn1cc(C2=CCN(CCC3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21
InChIKey: HMBHJNCGAIXIKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 433.53, ALogP 4.21, HBA 4, HBD 1, PSA 60.49, QED 0.66
Compound (SMILES): Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2cccc3ccccc23)C(=O)O)cc1
InChIKey: PECKPZOVWLMFRH-FYYLOGMGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.63, ALogP 4.74, HBA 4, HBD 3, PSA 66.4, QED 0.39
Compound (SMILES): COc1ccc2[nH]cc(C3=CCN(CCC4OCCc5cc(C(N)=O)ccc54)CC3)c2c1
InChIKey: SPGZQVBCFBJOGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 431.54, ALogP 4.07, HBA 4, HBD 2, PSA 80.58, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCN2
InChIKey: IXFWDXZFHJCFHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)
Measurement: Ki = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 268.34, ALogP -0.41, HBA 6, HBD 2, PSA 106.33, QED 0.72
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CC(=O)c1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: MWFPHTFCMXOFGJ-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 537.13, ALogP 5.75, HBA 4, HBD 0, PSA 57.69, QED 0.37
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3c(Cl)c(Cl)ccc23)CC1
InChIKey: MQVUUDPTRYMPLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 470.4, ALogP 5.37, HBA 3, HBD 2, PSA 71.35, QED 0.53
Compound (SMILES): CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2O
InChIKey: JWFPVMJOUHAGJP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B (MAO B) in rat brain.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.34, ALogP 1.27, HBA 4, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)SC(CCO)CN2
InChIKey: BJOZIYHSSGERSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 280.4, ALogP 0.66, HBA 6, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N=[N+]=[N-])ccc3n2CCN(CC)CC)cc1
InChIKey: XRJKLEVINATTLW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor delta 1 apparent binding constant from rat brain membranes using [3H]DADLE binding assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.51, ALogP 5.31, HBA 5, HBD 0, PSA 79.05, QED 0.27
Compound (SMILES): COCCN(CCOC)CCC1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIKey: SANCXLDERSCSBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 427.57, ALogP -0.05, HBA 9, HBD 2, PSA 128.03, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)C(CCN1CCOCC1)CN2
InChIKey: ZTDKQTILOLZGPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)
Measurement: Ki = 4.46 nM (pChEMBL 8.350000381469727)
Descriptors: MW 381.5, ALogP -0.31, HBA 8, HBD 2, PSA 118.8, QED 0.73
Compound (SMILES): CN1C(=O)c2ccccc2C12CCN(CC[C@H](CN(C)S(=O)(=O)c1ccccc1)c1cccc(Cl)c1)CC2
InChIKey: WFIFDHURFZVODR-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 552.14, ALogP 5.21, HBA 4, HBD 0, PSA 60.93, QED 0.39
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2cccc(F)c2)CC1
InChIKey: GZVYNCBPEHDVIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 425.53, ALogP 3.7, HBA 4, HBD 0, PSA 43.86, QED 0.63
Compound (SMILES): CN(C[C@@H](CCN1CCC(c2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: BALBRXHVFNIXBS-AREMUKBSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 497.1, ALogP 6.01, HBA 3, HBD 0, PSA 40.62, QED 0.36
Compound (SMILES): CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1
InChIKey: PXDBZSCGSQSKST-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYW9
Assay: Binding affinity to mu opioid receptor in rhesus monkey brain membrane in absence of Na+ ions
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 396.49, ALogP 4.28, HBA 6, HBD 0, PSA 73.43, QED 0.38
Compound (SMILES): CC(c1ccc(Cl)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: KFEYPBZJPJJRFX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor delta 1 apparent binding constant from rat brain membranes using [3H]DADLE binding assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 369.9, ALogP 3.83, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C(O)CCNC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2
InChIKey: PTMCXHYHUJMORP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 348.4, ALogP 0.47, HBA 5, HBD 4, PSA 120.42, QED 0.51
Compound (SMILES): Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1
InChIKey: WLFSVKZPSBSVBG-JWQCQUIFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 479.67, ALogP 5.25, HBA 4, HBD 3, PSA 66.4, QED 0.33
Compound (SMILES): O=C(N[C@H](CSCc1ccccc1)C(=O)O)[C@H](CS)Cc1ccc(Cl)cc1
InChIKey: XFDQFILRGZFZCE-FUHWJXTLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.99, ALogP 3.93, HBA 4, HBD 3, PSA 66.4, QED 0.51
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccc(N=[N+]=[N-])cc2)CC1
InChIKey: JJNIRYXPIANNDH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor delta 1 apparent binding constant from rat brain membranes using [3H]DADLE binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 435.53, ALogP 4.62, HBA 5, HBD 0, PSA 98.61, QED 0.26
Compound (SMILES): O=C1C(Nc2ccccc2)=CC(=O)c2ncccc21
InChIKey: GXIJYWUWLNHKNW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.26, ALogP 2.46, HBA 4, HBD 1, PSA 59.06, QED 0.89
Compound (SMILES): CC(=O)c1ccc2c(c1)Oc1ccc(C(C)=O)cc1S2(=O)=O
InChIKey: BPQFBIOMKSUYNQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B (MAO B) in rat brain.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.33, ALogP 3.03, HBA 5, HBD 0, PSA 77.51, QED 0.68
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3c(F)cccc23)CC1
InChIKey: PNTQCYZWFHYKJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3cc(C(F)(F)F)ccc23)CC1
InChIKey: ULBUUAFUKXEBCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 469.51, ALogP 5.08, HBA 3, HBD 2, PSA 71.35, QED 0.55
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: NTXTWVRSZIGFAM-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 573.18, ALogP 4.96, HBA 5, HBD 0, PSA 74.76, QED 0.38
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCCCN1CCCCC1
InChIKey: NQSBMNUPJHCOCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity against 5-HT4 receptor in rat esophageal muscularis mucosae
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 324.85, ALogP 3.77, HBA 4, HBD 1, PSA 55.56, QED 0.47
Compound (SMILES): CC(C)CNCCC1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIKey: HQKIQECHTDDZLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)
Measurement: Ki = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 367.52, ALogP 0.6, HBA 7, HBD 3, PSA 118.36, QED 0.63
Compound (SMILES): CSCC[C@@H](NC(=O)C1(CS)CCCC1)C(=O)O
InChIKey: HNVWSNMGQQKFFV-SECBINFHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 291.44, ALogP 1.8, HBA 4, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): CN(C[C@@H](CCN1CCC(CCCc2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: CAKYRGCYMHIWJD-GDLZYMKVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 539.19, ALogP 6.87, HBA 3, HBD 0, PSA 40.62, QED 0.25
Compound (SMILES): CN(C)CC1CC2c3ccccc3Oc3ccc(Cl)cc3N2O1
InChIKey: VMLLHZVDHFWOOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells using [3H]mesulergine as radioligand
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 330.82, ALogP 4.26, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): O=C(O)CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)O)[nH]c2ccccc12
InChIKey: WKVZBEWEEYDDMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 440.55, ALogP 5.48, HBA 4, HBD 4, PSA 106.18, QED 0.26
Compound (SMILES): C[C@H](CS)C(=O)N[C@H](CSCc1ccccc1)C(=O)O
InChIKey: BWBMGYXXENMIJX-ZYHUDNBSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 313.44, ALogP 2.06, HBA 4, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): CCSCC[C@@H](NC(=O)[C@H](CS)Cc1ccccc1)C(=O)O
InChIKey: ZYBMHXFQTKTNOS-UONOGXRCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.5, ALogP 2.49, HBA 4, HBD 3, PSA 66.4, QED 0.45
Compound (SMILES): CCCC(CS)C(=O)N[C@H](CSCC)C(=O)O
InChIKey: KSEIURSKBFNXNX-YGPZHTELSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 279.43, ALogP 1.65, HBA 4, HBD 3, PSA 66.4, QED 0.56
Compound (SMILES): CSC[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)O
InChIKey: FZRGABJCSDRJBM-VXGBXAGGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 313.44, ALogP 1.71, HBA 4, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): O=C(N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C(CS)Cc1ccccc1
InChIKey: HBNNXGOBWORHML-SNSSHHSLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 541.74, ALogP 6.07, HBA 4, HBD 3, PSA 66.4, QED 0.15
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CS)CCc1ccccc1)C(=O)O
InChIKey: XZJCTWVYKRGLQJ-UONOGXRCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.5, ALogP 2.49, HBA 4, HBD 3, PSA 66.4, QED 0.57
Compound (SMILES): COCCOCCN(CCOC)CCC1C(=O)Nc2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIKey: CDURGSMXWOCEOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)
Measurement: Ki = 4.14 nM (pChEMBL 8.380000114440918)
Descriptors: MW 485.61, ALogP -0.51, HBA 10, HBD 2, PSA 154.33, QED 0.35
Compound (SMILES): COCCOCCN(CCOC)C(=O)CC1C(=O)Nc2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIKey: KCLUQLGONVCARH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 499.59, ALogP -0.98, HBA 10, HBD 2, PSA 171.4, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)C1(CC1)CN2
InChIKey: MGYODXJZQNQTNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)
Measurement: Ki = 10.93 nM (pChEMBL 7.960000038146973)
Descriptors: MW 294.38, ALogP 0.13, HBA 6, HBD 2, PSA 106.33, QED 0.77
Compound (SMILES): Cc1ccccc1N1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1
InChIKey: ASNNTFFABYDNRF-RUZDIDTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 349.95 nM (pChEMBL 6.460000038146973)
Descriptors: MW 512.12, ALogP 5.27, HBA 4, HBD 0, PSA 43.86, QED 0.39
Compound (SMILES): COCCOCCN(CCOC)CCC1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIKey: QFJNRABBMPWASC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)
Measurement: Ki = 4.14 nM (pChEMBL 8.380000114440918)
Descriptors: MW 471.62, ALogP -0.04, HBA 10, HBD 2, PSA 137.26, QED 0.38
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: AKHJHGFAKBSNDF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.41, ALogP 3.39, HBA 7, HBD 3, PSA 132.99, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N(CCCCN1CCC(n3c(=O)oc4ccccc43)CC1)C2=O
InChIKey: PKNHRPIRHMNNHQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in COS-7 cells
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 533.63, ALogP 2.26, HBA 9, HBD 0, PSA 126.97, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)C(CCO)CN2
InChIKey: SWJFJILZVWPRQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 312.39, ALogP -0.65, HBA 7, HBD 3, PSA 126.56, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CC(=O)N2
InChIKey: BPWMBDNQLXXVNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 282.32, ALogP -0.88, HBA 6, HBD 2, PSA 123.4, QED 0.69
Compound (SMILES): C[C@]12CCC(O)CC1=CCC1C2CC[C@]2(C)C(Cc3ccccn3)=CCC12
InChIKey: LYEZZXKWQAOTRN-KCAONXANSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.55, ALogP 5.48, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): C[C@]12CCC3c4ccc(O)cc4CCC3C1CC=C2c1cccnc1
InChIKey: SHEKPCQUIGUFBA-MJQPMCEXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 331.46, ALogP 5.34, HBA 2, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1CC=C2c1cccnc1
InChIKey: UNJQRCXVHBZVTM-UEIYRWQUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 351.53, ALogP 5.48, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): O=C1c2cc(Cl)ccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: CAQYVHKVLYTXRT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 489.98, ALogP 3.51, HBA 7, HBD 0, PSA 92.83, QED 0.49
Compound (SMILES): CN(c1ccc(N=[N+]=[N-])cc1)C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
InChIKey: ZGKLZGMAGDHXEN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor delta 1 apparent binding constant from rat brain membranes using [3H]DADLE binding assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 473.58, ALogP 4.4, HBA 6, HBD 2, PSA 104.93, QED 0.38
Compound (SMILES): CN(c1ccc([N+]#N)cc1)C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
InChIKey: YWQHZAFCJGFSEL-UHFFFAOYSA-O
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor delta 1 apparent binding constant from rat brain membranes using [3H]DADLE binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 459.57, ALogP 3.95, HBA 6, HBD 2, PSA 84.32, QED 0.67
Compound (SMILES): CC(c1ccc(Cl)cc1)N1CCC2(CC1)C(=O)NCN2c1ccc(N=[N+]=[N-])cc1
InChIKey: DVABHJQRZOXTRV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor delta 1 apparent binding constant from rat brain membranes using [3H]DADLE binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 410.91, ALogP 4.77, HBA 4, HBD 1, PSA 84.34, QED 0.45
Compound (SMILES): Cc1cccc2oc(=O)n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c12
InChIKey: JOAYDGACBFIMIA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 1152 nM (pChEMBL 5.940000057220459)
Descriptors: MW 469.56, ALogP 3.16, HBA 7, HBD 0, PSA 92.83, QED 0.52
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3cc(F)ccc23)CC1
InChIKey: AYGLZYIWAZBQDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition constant against dopamine receptor D2
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): CSc1ccc2c(c1)C(=O)N(CCCCN1CCC(n3c(=O)oc4ccccc43)CC1)S2(=O)=O
InChIKey: AACTUBFOGVFADC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 501.63, ALogP 3.58, HBA 8, HBD 0, PSA 92.83, QED 0.36
Compound (SMILES): O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cnc2ccccc2c1
InChIKey: DSVRSYVZAMHQET-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human alpha V beta3
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 432.52, ALogP 4.03, HBA 5, HBD 3, PSA 104.21, QED 0.44
Compound (SMILES): O=C1c2cc(F)ccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: RVWSEMKVGGVMFS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 473.53, ALogP 3, HBA 7, HBD 0, PSA 92.83, QED 0.51
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CCCCN1CCC(n3c(=O)oc4ccccc43)CC1)S2(=O)=O
InChIKey: VGCCDDCHXNJOMD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 485.56, ALogP 2.86, HBA 8, HBD 0, PSA 102.06, QED 0.47
Compound (SMILES): CNC(=O)c1ccc2c(c1)Oc1ccccc1S2(=O)=O
InChIKey: FSVZSBWUANKCLR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B (MAO B) in rat brain.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 289.31, ALogP 1.98, HBA 4, HBD 1, PSA 72.47, QED 0.74
Compound (SMILES): CCCCCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: SNWNTDPDTKRCGC-HKBQPEDESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards Beta-1 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 593.79, ALogP 5.35, HBA 6, HBD 3, PSA 114.87, QED 0.18
Compound (SMILES): O=C(NO)c1c(F)cccc1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIKey: SMUHFCXUZGSRMF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: 50 percent inhibition of human Matrix metalloprotease-13 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 462.42, ALogP 3.2, HBA 5, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2ccc3cc(F)ccc3c2)CC1
InChIKey: OKKGMDDMZPMRPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 430.52, ALogP 4.87, HBA 3, HBD 1, PSA 55.56, QED 0.63
Compound (SMILES): O=C(N[C@H](CSCc1ccccc1)C(=O)O)[C@H](CS)Cc1ccccc1
InChIKey: QHBXTFDXKVCACS-ZWKOTPCHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.54, ALogP 3.28, HBA 4, HBD 3, PSA 66.4, QED 0.55
Compound (SMILES): O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2)C(=O)c2ccccc21
InChIKey: XWWLEUCIKOWDIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 436.42, ALogP 4.55, HBA 6, HBD 2, PSA 108.74, QED 0.62
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIKey: URNFYSXQOHQAJN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: 50 percent inhibition of human Matrix metalloprotease-13 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 444.43, ALogP 3.06, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2cccc3ccc(F)cc23)CC1
InChIKey: XZGSTXKWHGPPEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 430.52, ALogP 4.87, HBA 3, HBD 1, PSA 55.56, QED 0.63
Compound (SMILES): O=C(N[C@H](CSCc1ccccc1)C(=O)O)[C@@H](CS)Cc1ccccc1
InChIKey: QHBXTFDXKVCACS-QZTJIDSGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for its inhibitory activity against angiotensin converting enzyme
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 389.54, ALogP 3.28, HBA 4, HBD 3, PSA 66.4, QED 0.55
Compound (SMILES): CCCCCCCC(=O)NCC(=O)NCC1C2CCC(O2)C1C/C=C/CCCC(=O)O
InChIKey: CAMMMXQKSHSGID-SOFGYWHQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity was determined from the inhibition of [3H]-SQ 29,548 binding to Thromboxane A2 receptor in human platelet membranes.
Measurement: Kd = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 436.59, ALogP 3.57, HBA 4, HBD 3, PSA 104.73, QED 0.25
Compound (SMILES): O=C(O)c1cc(=O)c2cc(OCCCN3CCC(=C(c4ccccc4)c4ccccc4)CC3)ccc2o1
InChIKey: KUMUDHNTTQIMEP-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Dissociation constant was determined against Cysteinyl leukotriene D4 receptor of guinea pig lung membranes using radioligand binding assays.
Measurement: Kd = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 495.58, ALogP 5.86, HBA 5, HBD 1, PSA 79.98, QED 0.31
Compound (SMILES): C[C@H]1CNC[C@@H]1c1c[nH]cn1
InChIKey: KTEPQLOOQDLKHF-BQBZGAKWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]N-alpha-methylhistamine binding to guinea pig brain Histamine H3 receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 151.21, ALogP 0.73, HBA 2, HBD 2, PSA 40.71, QED 0.62
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc3ccc(C(=O)O)c(O)c3n2)cc1
InChIKey: OMFUJBKZZVPIIG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.36, ALogP 2.97, HBA 5, HBD 4, PSA 120.78, QED 0.55
Compound (SMILES): O=C(Nc1ccc(O)c(O)c1)Nc1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: SVORWODTHVXZJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.31, ALogP 2.69, HBA 6, HBD 6, PSA 152.01, QED 0.31
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CCC(c2cccc3ccccc23)CC1
InChIKey: HRZOOXCBXLHFRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 414.55, ALogP 4.82, HBA 3, HBD 1, PSA 55.56, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2cccc3ccccc23)CC1
InChIKey: JNYHVVZVSHDECL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 412.53, ALogP 4.73, HBA 3, HBD 1, PSA 55.56, QED 0.66
Compound (SMILES): CN(C)CC1(C)CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: CQGTWGRGLDAJSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells using [3H]mesulergine as radioligand
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 308.43, ALogP 3.79, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CC(C)Nc1nc2cc(N)ccc2c(=O)o1
InChIKey: QAPGTJXWAXLVJV-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 219.24, ALogP 1.59, HBA 5, HBD 2, PSA 81.15, QED 0.75
Compound (SMILES): CC(C)Nc1nc2ccccc2c(=O)o1
InChIKey: HBHNPPYDPGIZKY-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 204.23, ALogP 2.01, HBA 4, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): CCCCCCCCn1c(=O)[nH]n(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: PWNRWNDSJIDVON-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards Beta-1 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 608.76, ALogP 3.75, HBA 9, HBD 4, PSA 151.11, QED 0.13
Compound (SMILES): COc1cc(NC(=O)c2ccc3ccc(C(=O)O)c(O)c3n2)cc(O)c1O
InChIKey: FVDVDZCXLFPDJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.32, ALogP 2.31, HBA 7, HBD 5, PSA 149.21, QED 0.35
Compound (SMILES): O=C(/C=C/C#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: IVTKCTFTVKYWIQ-WEVVVXLNSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 342.38, ALogP 1.9, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CCCCCCn1ncn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: WIUBNXGLGAMZDB-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards Beta-1 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 564.71, ALogP 3.68, HBA 9, HBD 3, PSA 131.14, QED 0.19
Compound (SMILES): CCCCCCn1cnn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: HONYGDGBHSDJFC-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards Beta-1 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 564.71, ALogP 3.68, HBA 9, HBD 3, PSA 131.14, QED 0.19
Compound (SMILES): O=C(CCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O)N1CCCC1
InChIKey: QWTOGYQGEDWWIR-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 606.75, ALogP 3, HBA 7, HBD 3, PSA 135.18, QED 0.25
Compound (SMILES): O=C1N(CCCC(F)(F)F)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: YAWRIOMDGOIDPB-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 591.66, ALogP 4.33, HBA 6, HBD 3, PSA 114.87, QED 0.26
Compound (SMILES): CN(CC(CCN1CCC(NC(=O)NCc2ccccc2)CC1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: AARBZINJGYTIMT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 534.73, ALogP 4.44, HBA 4, HBD 2, PSA 81.75, QED 0.38
Compound (SMILES): CNC(=O)NC1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: RKVDJYGMZAFHDI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 458.63, ALogP 2.87, HBA 4, HBD 2, PSA 81.75, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)c2cccnc2)c([N+](=O)[O-])c1
InChIKey: ZHNVFWWIXPGJQY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 273.25, ALogP 2.25, HBA 5, HBD 1, PSA 94.36, QED 0.68
Compound (SMILES): NC1CC1c1ccccc1
InChIKey: AELCINSCMGFISI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 2111 nM (pChEMBL 5.679999828338623)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CCn1c(=O)c2nc(C(=O)O)nn2c2ccc(Cl)cc21
InChIKey: OLADZCCQHZHLFC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism at the N-methyl-D-aspartate glutamate receptor 1 was demonstarted by the ability to inhibit the binding of the channel-blocking agent [3H](+)-MK-801
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.68, ALogP 1.42, HBA 6, HBD 1, PSA 89.49, QED 0.77
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: ITHOBZKJMFCARD-LHTANEHXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 557.18, ALogP 5.29, HBA 4, HBD 0, PSA 63.68, QED 0.35
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)Nc1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: MOCKFXGGESYTHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.33, ALogP 2.37, HBA 6, HBD 6, PSA 152.01, QED 0.39
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(Br)cc2)CC1
InChIKey: LGLMUFXNPSGLCJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatal membranes incubated for 40 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 486.44, ALogP 4.32, HBA 4, HBD 0, PSA 43.86, QED 0.54