lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCC(=O)c1ccccc1)NO
InChIKey: XCXZDISEAMNYJL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 221.26, ALogP 1.94, HBA 3, HBD 2, PSA 66.4, QED 0.33
Compound (SMILES): COc1ccc(C2(O)CCC(N3CCN(Cc4ccccc4)CC3)CC2)cc1OC
InChIKey: FBLKMQNTGYRYLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 410.56, ALogP 3.65, HBA 5, HBD 1, PSA 45.17, QED 0.79
Compound (SMILES): O=C(CCCCCC(=O)c1ccc2ccccc2c1)NO
InChIKey: AQLMJRZLPWGPGD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 285.34, ALogP 3.48, HBA 3, HBD 2, PSA 66.4, QED 0.35
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccccc3Br)CC2)CC1
InChIKey: IVCFPNFJCFXBEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 473.41, ALogP 4.13, HBA 5, HBD 1, PSA 45.17, QED 0.72
Compound (SMILES): CN(C)CCOCCOC(=O)c1cccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c1
InChIKey: TZHJUGGFENCYLD-XDJHFCHBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 493.59, ALogP -0.85, HBA 11, HBD 1, PSA 163.25, QED 0.33
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cc(C)cc(Br)c1)O2)C(C)=CC(C)(C)N3
InChIKey: JLRMPPDXUOKHKL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression activity in HEP G2 cells expressing glucocorticoid receptor compared to Dexamethasone
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 476.41, ALogP 7.52, HBA 3, HBD 1, PSA 30.49, QED 0.41
Compound (SMILES): CN(C)CCCCN(C(=O)c1cc2ccccc2s1)c1ccccc1SCc1ccccc1
InChIKey: YPKZZQXDAZSUPY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity against SMS-KAN cell membranes endogenously expressing Neuropeptide Y receptor type 2 using [125I]PYY as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.7, ALogP 7.18, HBA 4, HBD 0, PSA 23.55, QED 0.18
Compound (SMILES): Cc1ccc([C@H]2C[C@@H](c3ccccc3)C[C@@H](NC(=O)Nc3cccc(C)c3)C(=O)N2CC(=O)NC(C)(C)C)cc1
InChIKey: IHRCGSOFHCURCS-WIIGKZCBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 540.71, ALogP 5.86, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(/C=C/c6ccccn6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BXJRBGNXZAKXLL-NIHFJDDDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from Opioid receptor delta 1 of rat brain membranes (DAMGO quenching mu receptor)
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 517.63, ALogP 5.14, HBA 5, HBD 3, PSA 81.61, QED 0.35
Compound (SMILES): OCCn1cnc2c(NC3CCCC3)ncnc21
InChIKey: XVKHXAUTWLZBQD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 247.3, ALogP 1.17, HBA 6, HBD 2, PSA 75.86, QED 0.85
Compound (SMILES): c1nc(NC2CCCC2)c2ncn(C3CCCC3)c2n1
InChIKey: TYMGLHAHNFQONV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 271.37, ALogP 3.3, HBA 5, HBD 1, PSA 55.63, QED 0.93
Compound (SMILES): CC(CCCCCC(=O)c1ccc2ccccc2c1)C(=O)NO
InChIKey: VSEXDTYSTAQUCL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 313.4, ALogP 4.11, HBA 3, HBD 2, PSA 66.4, QED 0.33
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccc(Cl)cc1Cl)CC(=O)O
InChIKey: KTIVKLXXTDQNMF-VKXCFGGISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: Ki = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 626.58, ALogP 6.48, HBA 4, HBD 3, PSA 111.73, QED 0.24
Compound (SMILES): O=C(O)CCCCCC/C(=N\O)c1ccc(-c2ccccc2)cc1
InChIKey: UADWXCDPLQXOHC-XUTLUUPISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.41, ALogP 4.96, HBA 3, HBD 2, PSA 69.89, QED 0.3
Compound (SMILES): c1nc(NC2CCCC2)c2ncn(C3CCCO3)c2n1
InChIKey: TUVGYRDIFYXEIF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 273.34, ALogP 2.49, HBA 6, HBD 1, PSA 64.86, QED 0.93
Compound (SMILES): CN(C)CCOCCOC(=O)c1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1
InChIKey: SFEJKVIUEGSERT-XDJHFCHBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 493.59, ALogP -0.85, HBA 11, HBD 1, PSA 163.25, QED 0.33
Compound (SMILES): OC1(c2ccc(F)cc2)CCC(N2CCN(Cc3ccccc3)CC2)CC1
InChIKey: YZCULTKJGFALBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 368.5, ALogP 3.77, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(Oc6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: VRPOLMJTYHGPAL-OPHJQFGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from Opioid receptor delta 1 of rat brain membranes (DAMGO quenching mu receptor)
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): COc1ccc2c(c1)n(C(=O)NCCN1CCN(C)CC1)c(=O)n2C(C)C
InChIKey: WXYPOBXVSNEVOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor in guinea pig striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.47, ALogP 1.2, HBA 7, HBD 1, PSA 71.74, QED 0.85
Compound (SMILES): CN(C)CCCN(C(=O)c1cc2ccccc2s1)c1ccccc1-c1ccccc1
InChIKey: GHUTYPGQRRMOHK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity against SMS-KAN cell membranes endogenously expressing Neuropeptide Y receptor type 2 using [125I]PYY as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.57, ALogP 6.17, HBA 3, HBD 0, PSA 23.55, QED 0.36
Compound (SMILES): CN(C)CCCN(C(=O)c1cc2ccccc2s1)c1ccccc1Cc1ccccc1
InChIKey: ZNSZSBCRBOOMJA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity against SMS-KAN cell membranes endogenously expressing Neuropeptide Y receptor type 2 using [125I]PYY as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.6, ALogP 6.09, HBA 3, HBD 0, PSA 23.55, QED 0.34
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cccc(OCc6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BNKGLONSJXLHNY-HYXRUMHWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from Opioid receptor delta 1 of rat brain membranes (DAMGO quenching mu receptor)
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cccc(Oc6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JEUCGGOZAIJNFG-OBSSAXLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from Opioid receptor delta 1 of rat brain membranes (DAMGO quenching mu receptor)
Measurement: Ki = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): COCCOC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: RLXHHKSCSSXJLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.47, ALogP -0.21, HBA 10, HBD 2, PSA 167.64, QED 0.43
Compound (SMILES): C[C@H](S)C(=O)NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3
InChIKey: MCMNZNQOFWVZBD-XWMUTSTRSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.4, ALogP 0.78, HBA 4, HBD 3, PSA 86.71, QED 0.71
Compound (SMILES): CC1CC(=O)c2c(SCc3ncn(C)n3)ccc(-c3nccs3)c2C1
InChIKey: OXUTXRZFYPFZEZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 370.5, ALogP 4, HBA 7, HBD 0, PSA 60.67, QED 0.65
Compound (SMILES): CC(Cc1ccc2ccccc2c1)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccccc1)CC(=O)O
InChIKey: BCUOSLLHFNEMGW-YYDQDCEFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 568.71, ALogP 5.85, HBA 4, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): CC(Cc1ccccc1)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccccc1)CC(=O)O
InChIKey: DEOUZOCNOYBARB-NEXRDHHJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 518.65, ALogP 4.69, HBA 4, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): CC(Cc1cccc2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccccc1)CC(=O)O
InChIKey: DDMOESJKCONAST-CRYGHHFHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 568.71, ALogP 5.85, HBA 4, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)Nc1ccccc1
InChIKey: WINOYNIKWSTXQD-DQWFHHKOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 471.6, ALogP 5.66, HBA 3, HBD 3, PSA 83.22, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)C[C@H](c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: NAYWENBSENWRRT-KJYTXNCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 526.68, ALogP 5.55, HBA 3, HBD 3, PSA 90.54, QED 0.39
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: NRCNHRJESVKFJO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.76
Compound (SMILES): CCCCCC(=O)N(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCc4cc(OCCCOc5ccc6c(c5)CC[C@@H]5[C@@H]6CC[C@]6(C)[C@@H](N(Cc7ccc(C(F)(F)P(=O)(O)O)cc7)C(=O)CCCCC)CC[C@@H]56)ccc4[C@H]3CC[C@]12C
InChIKey: HDUINQYUPGAOSN-RQEMFQSRSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Antagonistic activity against SH2 domain of Zeta-chain (TCR) associated protein kinase, ZAP-70
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1219.39
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@@H](O)Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: IEHNGEHNFVQWFQ-IWUFRPNTSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1078.23
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5c(-c6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: PKDUVBIPSGHDLQ-OBSSAXLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from Opioid receptor delta 1 of rat brain membranes (DAMGO quenching mu receptor)
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): O=C(CCCCCCC(=O)c1ccc(N2CCN(c3ccccc3)CC2)cc1)NO
InChIKey: UJCCTPWYHNNBCH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 409.53, ALogP 4.04, HBA 5, HBD 2, PSA 72.88, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)c1ccc(N2CCCCC2)cc1)NO
InChIKey: UWIMTTJMTWCWDP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 332.44, ALogP 3.71, HBA 4, HBD 2, PSA 69.64, QED 0.31
Compound (SMILES): CC(CN(C)C)OC(=O)c1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1
InChIKey: NGGIJEYOMPYIIW-NBVRZTHBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.56, ALogP -0.47, HBA 10, HBD 1, PSA 154.02, QED 0.54
Compound (SMILES): CC[C@@H](Nc1nc(Cl)nc2c1ncn2C)c1ccccc1
InChIKey: LCKSSMRSTQQHTK-LLVKDONJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 301.78, ALogP 3.58, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): O=C(c1ccon1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: HFFQIIZPFYDOIP-ROUUACIJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity determined against prolyl oligopeptidase (PO) in human
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 397.43, ALogP 2.65, HBA 6, HBD 0, PSA 92.95, QED 0.72
Compound (SMILES): CN(C)CCOC(=O)c1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1
InChIKey: PNISVVXQFRITLW-GHRIWEEISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.54, ALogP -0.86, HBA 10, HBD 1, PSA 154.02, QED 0.54
Compound (SMILES): O=C1C=CN2c3ccccc3CCC2C1
InChIKey: LNTWPSKEEYNUKK-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Compound was evaluated for the inhibition of human Steroid 5-alpha-reductase type 1 from recombinant CHO cells
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 199.25, ALogP 2.29, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CCN(CC)C(=O)c1ccccc1NCC1=NCCN1
InChIKey: JQBLEBHNQPKFKG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 274.37, ALogP 1.58, HBA 4, HBD 2, PSA 56.73, QED 0.83
Compound (SMILES): CN(C)CCCN(C(=O)c1cc2ccccc2s1)c1ccccc1CCc1ccccc1
InChIKey: CPGCFTITHHPMEY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity against SMS-KAN cell membranes endogenously expressing Neuropeptide Y receptor type 2 using [125I]PYY as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.63, ALogP 6.29, HBA 3, HBD 0, PSA 23.55, QED 0.3
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NCCN2CCN(C)CC2)c2cc(F)ccc21
InChIKey: IIYBTASRQQDVST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: Ki = 108.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 363.44, ALogP 1.33, HBA 6, HBD 1, PSA 62.51, QED 0.89
Compound (SMILES): Cn1cnc2c(N)nc(Cl)nc21
InChIKey: XBMKMJLOOAHOKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis.
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 183.6, ALogP 0.6, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(-c6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KLYHOTNAJOEIKN-OPHJQFGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from Opioid receptor delta 1 of rat brain membranes (DAMGO quenching mu receptor)
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
InChIKey: OPYYYPKXOUKXEH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal Growth Factor Receptor (EGFR) autophosphorylation
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 470.93, ALogP 4.75, HBA 7, HBD 1, PSA 79.64, QED 0.48
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3
InChIKey: ICVAKVXFPOSUDK-MHEXWIEDSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 362.45, ALogP 1.41, HBA 4, HBD 3, PSA 86.71, QED 0.71
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(C(=O)OCCO)cc2)s1
InChIKey: VLRGJZDVGRNUEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.44, ALogP -0.86, HBA 10, HBD 3, PSA 178.64, QED 0.49
Compound (SMILES): CCN(CC)CCNC(=O)c1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1
InChIKey: MLZAWUZXMPRAMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 462.58, ALogP 0.06, HBA 9, HBD 3, PSA 164.45, QED 0.45
Compound (SMILES): O=C(c1cc(COCc2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: QVVDNCZGGYXLLJ-UIOOFZCWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity determined against prolyl oligopeptidase (Tc80) in Trypanosoma cruzi
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 517.58, ALogP 4.37, HBA 7, HBD 0, PSA 102.18, QED 0.39
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CCC2
InChIKey: GIWBACLLMIJHCB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 283.4, ALogP 4.38, HBA 3, HBD 0, PSA 29.96, QED 0.78
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccc(O)cc3[nH]c1c1[nH]c3cc(O)ccc3c21
InChIKey: COUUDSNRXUXNDW-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of Gli1-mediated transcription expressed in human PANC1 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 357.33, ALogP 3.25, HBA 4, HBD 5, PSA 118.21, QED 0.27
Compound (SMILES): CC[C@H](Nc1nc(Cl)nc2c1ncn2C)c1ccccc1
InChIKey: LCKSSMRSTQQHTK-NSHDSACASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 301.78, ALogP 3.58, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): CCC(CC)OC(=O)c1ccccc1NCC1=NCCN1
InChIKey: VUZRSWNQYOEPCY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 289.38, ALogP 2.45, HBA 5, HBD 2, PSA 62.72, QED 0.76
Compound (SMILES): O=C(CCCCCCC(=O)c1ccc(-c2ccc(Br)cc2)cc1)NO
InChIKey: CHORFZKELKILNA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.3, ALogP 5.14, HBA 3, HBD 2, PSA 66.4, QED 0.26
Compound (SMILES): CCN(C)C(=O)c1ccccc1NCC1=NCCN1
InChIKey: MJGIIZLIKBMVQO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 260.34, ALogP 1.19, HBA 4, HBD 2, PSA 56.73, QED 0.84
Compound (SMILES): CN(C)C(=O)c1ccccc1NCC1=NCCN1
InChIKey: IPEWCJVARRJXDP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 246.31, ALogP 0.8, HBA 4, HBD 2, PSA 56.73, QED 0.83
Compound (SMILES): CCCN1CCN(CCNC(=O)n2c(=O)n(CC)c3ccccc32)CC1
InChIKey: FTEUKQAUVHDQHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 359.47, ALogP 1.41, HBA 6, HBD 1, PSA 62.51, QED 0.85
Compound (SMILES): CCc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCc3ccccc3)cc2n1
InChIKey: LZTGBXJAMRNXLF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated for its ability to inhibit PDE4A.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.63, ALogP 7.02, HBA 6, HBD 0, PSA 62.7, QED 0.2
Compound (SMILES): CCCN1CCOC2c3cc(O)ccc3[S+]([O-])CC21
InChIKey: LMWAUEIFLCRUHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for agonist binding affinity by measuring displacement of [3H]NPA from Human Dopamine receptor D2L expressed in CHO K-1 cells
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 281.38, ALogP 1.67, HBA 4, HBD 1, PSA 55.76, QED 0.84
Compound (SMILES): CCC(CC(=O)O)S[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: SHPNVYORMASEAZ-NKBFDRBNSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Concentration required for inhibition of binding of [3H]LTD4 to guinea pig lung membranes
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 574.19, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.18
Compound (SMILES): C[C@H](S[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)[C@@H](C)C(=O)O
InChIKey: LXIAQEGNVCWRGS-FPGBCWEHSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Concentration required for inhibition of binding of [3H]LTD4 to guinea pig lung membranes
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 574.19, ALogP 8.8, HBA 4, HBD 2, PSA 70.42, QED 0.19
Compound (SMILES): CCOC(=O)CN(CCc1ccccc1)C(=O)C(C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: RYBAFHCTPZPMIO-KQAMEXCTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 585.75, ALogP 5.65, HBA 5, HBD 2, PSA 100.73, QED 0.28
Compound (SMILES): CCCNc1nc(Nc2ccc(Cl)cc2)c2[nH]c(C(C)C)nc2n1
InChIKey: GNPVEPKPNLXABB-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]NKA from the cloned human Tachykinin receptor 2 which has been expressed in baculovirus infected insect sf21 cells
Measurement: Ki = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 344.85, ALogP 4.7, HBA 5, HBD 3, PSA 78.52, QED 0.6
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2cccc(C(=O)O)c2)s1
InChIKey: ZFDMGHISADZWAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 364.39, ALogP -0.32, HBA 8, HBD 3, PSA 169.41, QED 0.65
Compound (SMILES): CCC(C)NC(=O)c1ccccc1NCC1=NCCN1
InChIKey: BBAKYBVOEXDMMA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.37, ALogP 1.63, HBA 4, HBD 3, PSA 65.52, QED 0.74
Compound (SMILES): CC(C)NC(=O)c1ccccc1NCC1=NCCN1
InChIKey: ZTVXUJSEZMDLLE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 260.34, ALogP 1.24, HBA 4, HBD 3, PSA 65.52, QED 0.75
Compound (SMILES): CCCCNC(=O)c1ccccc1NCC1=NCCN1
InChIKey: PIZWZQQKQFIBPD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 274.37, ALogP 1.63, HBA 4, HBD 3, PSA 65.52, QED 0.66
Compound (SMILES): CCCn1c(=O)n(C(=O)NCCN2CCN(C)CC2)c2ccccc21
InChIKey: OMWKJSUWDWFWDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: Ki = 252.9 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.45, ALogP 1.02, HBA 6, HBD 1, PSA 62.51, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)C[C@H](c3ccc(F)cc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: IIYXZVJGZRIIKG-HNPKZYAISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 544.67, ALogP 5.69, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)C[C@H](c3cccc(F)c3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: CHYXBVRNXVPDAR-HNPKZYAISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 544.67, ALogP 5.69, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): O=C(c1cc(COCc2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: CJWVNHKDAQZJHN-NSOVKSMOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity determined against prolyl oligopeptidase (PO) in human
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 529.64, ALogP 4.58, HBA 6, HBD 0, PSA 92.95, QED 0.34
Compound (SMILES): C[Si](C)(C)c1cc(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)no1
InChIKey: WUVKFOPZEMXIPF-PMACEKPBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity determined against prolyl oligopeptidase (PO) in human
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 469.61
Compound (SMILES): O=C(c1ccccc1Cl)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: PNQQAORFIRKKCA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding to Estrogen receptor- alpha (ER alpha) receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.85, ALogP 6.84, HBA 3, HBD 1, PSA 50.44, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCC(COCc1ccccc1)NC(=O)/C=C/C(=O)O
InChIKey: GXPGFIHOYUJTOO-QZQOTICOSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: P47713
Assay: Effect on cytosolic Phospholipase A2 (PLA2) activity at a concentration of 100 uM
Measurement: IC50 = 69500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 445.64, ALogP 6.42, HBA 3, HBD 2, PSA 75.63, QED 0.18
Compound (SMILES): C=C(CCCCCCC(=O)NO)c1ccc2ccccc2c1
InChIKey: FMDUQUPDPRRDDD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 297.4, ALogP 4.7, HBA 2, HBD 2, PSA 49.33, QED 0.42
Compound (SMILES): O=C(CCCCCC/C(=N\O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: HQQVMXQBHVJZAV-XUTLUUPISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 340.42, ALogP 4.38, HBA 4, HBD 3, PSA 81.92, QED 0.21
Compound (SMILES): O=C(CCCCCC/C(=N\O)c1ccc2ccccc2c1)NO
InChIKey: JHGLKWFFGHWITA-HTXNQAPBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 314.39, ALogP 3.86, HBA 4, HBD 3, PSA 81.92, QED 0.23
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: GXYIMPYRUIKXIS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cnccn2)c2c1C(=O)CC(C)C2
InChIKey: LGRQUGHDTPHNOB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 298.41, ALogP 4.02, HBA 4, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): CCSc1ccc(-c2ncco2)c2c1C(=O)CC(C)C2
InChIKey: IMNDRTREIHGIIE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 287.38, ALogP 4.22, HBA 4, HBD 0, PSA 43.1, QED 0.79
Compound (SMILES): CCCc1cc(C[C@H](O)[C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(=O)CCCCCCCCC(C)CC(C)CC)C[C@@H](O)CNC(=O)[C@@H]3[C@@H](O)CCN3C(=O)[C@H]([C@@H](O)CC(N)=O)NC2=O)ccc1O
InChIKey: NLRQIQBJUOCKLY-BQCXFGOMSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1075.31
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@@H](O)[C@H](O)c2ccc(O)c(NC(=O)CCC(=O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: YOFKROYRHKSFSI-XAZRDIKZSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1180.32
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)C[C@H]1Cc1ccccc1)c1ccccc1
InChIKey: IHJQOIRUFRQAPK-RHSMWYFYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 308.38, ALogP 3.3, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CC[C@@H](NC(=O)N1C(=O)C[C@@H]1Cc1ccccc1)c1ccccc1
InChIKey: JKJXOVVIYARTBL-ZWKOTPCHSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 322.41, ALogP 3.69, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCC(=O)O
InChIKey: QHGGFOXLYSDROG-MRPHCUBESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: Ki = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 453.54, ALogP 3.22, HBA 4, HBD 4, PSA 120.52, QED 0.51
Compound (SMILES): CC(C)c1nc2[nH]c(N3CCC(O)CC3)nc(Nc3ccc(C(F)(F)F)cc3)c-2n1
InChIKey: QTUCOLTUVVJUAE-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]NKA from the cloned human Tachykinin receptor 2 which has been expressed in baculovirus infected insect sf21 cells
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 420.44, ALogP 4.15, HBA 6, HBD 3, PSA 89.96, QED 0.59
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3
InChIKey: IAFVRFJGXZLXTJ-MSRBLGPRSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.48, ALogP 1.8, HBA 4, HBD 3, PSA 86.71, QED 0.68
Compound (SMILES): N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc(C4(O)CC5COC(C4)O5)c3)cc2c1
InChIKey: CHLJRXIFRPILDX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 453.49, ALogP 5.27, HBA 6, HBD 1, PSA 84.85, QED 0.44
Compound (SMILES): N#Cc1cc(-c2ccoc2)c2ccc(OCc3csc(C4(O)CCOCC4)n3)cc2c1
InChIKey: DKFAORJTGGBEFO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of oxidation of arachidonic acid by human 5-Lipoxygenase using spectrophotometric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.5, ALogP 5, HBA 7, HBD 1, PSA 88.51, QED 0.48
Compound (SMILES): CCCNC(=O)c1ccccc1NCC1=NCCN1
InChIKey: CGRLAWJJBVDUOY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 260.34, ALogP 1.24, HBA 4, HBD 3, PSA 65.52, QED 0.72
Compound (SMILES): CC1CC(=O)c2c(SCc3cn[nH]n3)ccc(-c3nccs3)c2C1
InChIKey: SFQDQVWLPSONMD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 356.48, ALogP 3.99, HBA 6, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc2ccccc2c1)C(=O)NCCc1ccccc1
InChIKey: VEJKRPAUHOZTNE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: Ki = 3478 nM (pChEMBL 5.460000038146973)
Descriptors: MW 490.61, ALogP 5.8, HBA 2, HBD 4, PSA 86.02, QED 0.22
Compound (SMILES): O=C(O)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1
InChIKey: NKGNOWNPXBURRW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human Protein-tyrosinephosphatase 1B (PTP1B)
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 302.17, ALogP 2.77, HBA 2, HBD 3, PSA 94.83, QED 0.76
Compound (SMILES): O=C(c1ccccc1Cl)c1oc2cc(O)ccc2c1-c1ccccc1
InChIKey: FOKDFTRYVCAARN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding to Estrogen receptor- alpha (ER alpha) receptor
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 348.79, ALogP 5.69, HBA 3, HBD 1, PSA 50.44, QED 0.48
Compound (SMILES): CCCN1CCO[C@H]2c3cc(O)ccc3OC[C@@H]21
InChIKey: YOILXOMTHPUMRG-JSGCOSHPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for antagonist binding affinity by measuring displacement of [3H]spiperone from Human Dopamine receptor D2L expressed in CHO K-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CCSc1ccc(-c2nccs2)c2c1C(=O)CC(C)C2
InChIKey: IREBWVNSEHBJRT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2c2oc4ccccc4c2C[C@@]3(O)C1C5
InChIKey: LAVVYFYZWOMWFT-NNMXSAHVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 429.52, ALogP 4.31, HBA 5, HBD 1, PSA 55.07, QED 0.63
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)C2(Cc4ccccc4C2)C[C@@]3(O)C1C5
InChIKey: YDIIFVJEPLBNRX-HSVKNGHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.54, ALogP 3.09, HBA 5, HBD 2, PSA 70, QED 0.7
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@@H](O)[C@H](O)c2ccc(O)c(NC(C)=O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: XRNDGTRTKPYKPG-CEXKYUCZSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1122.28
Compound (SMILES): CCSc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCCO)cc2n1
InChIKey: BRIWETPXFBRJJZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated for its ability to inhibit PDE4A.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 496.63, ALogP 5.37, HBA 8, HBD 1, PSA 82.93, QED 0.25
Compound (SMILES): CCC[C@@H](NC(=O)N1C(=O)C[C@@H]1Cc1ccccc1)c1ccccc1
InChIKey: YIOQEKBVHQVKHZ-RBUKOAKNSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 336.44, ALogP 4.08, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): O=c1ccsn1-c1ccccc1
InChIKey: VFUQPOSQUAVDEZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 177.23, ALogP 1.9, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): COC(C)C(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2)CC1C
InChIKey: FRLCLTFQCIWDIX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes.
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 398.52, ALogP 4.15, HBA 3, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): CCSc1ccc(-c2cccc[n+]2[O-])c2c1C(=O)CC(C)C2
InChIKey: VJZVGAVVQZUCQU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 313.42, ALogP 3.86, HBA 3, HBD 0, PSA 44.01, QED 0.49
Compound (SMILES): N#Cc1cc(-c2ccoc2)c2ccc(OCc3ccc4ccc(C5(O)CCOCC5)cc4n3)cc2c1
InChIKey: GKYXNCDXXFTVAC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of oxidation of arachidonic acid by human 5-Lipoxygenase using spectrophotometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 476.53, ALogP 6.1, HBA 6, HBD 1, PSA 88.51, QED 0.33
Compound (SMILES): COc1ccccc1/C=C\C(=O)Nc1ccc(-c2cnco2)c(OC)c1
InChIKey: VFGJGRZUOZEJBZ-YFHOEESVSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 350.37, ALogP 4.01, HBA 5, HBD 1, PSA 73.59, QED 0.68
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: ICNFVDUPXFAYEH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding to Estrogen receptor- alpha (ER alpha) receptor
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 491.59, ALogP 7.05, HBA 5, HBD 1, PSA 62.91, QED 0.25
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/c2nc(-c3ccccc3)cs2)cc1
InChIKey: AJZXGODXWJLZFQ-LICLKQGHSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition Assay: Reaction mixtures consisting of 25 μL (1 unit/well) of Jack bean (Canavalia ensiformis) urease, 55 μL of buffer at pH 6.8, 100 mM of urea, and 5 μL of various concentrations of test compounds were incubated at 30° C. for 15 min in 96-well plates. Subsequently 45 μL phenol reagents (1% w/v phenol and 0.005% w/v sodium nitroprussside), and 70 μL of alkali reagent (0.5% w/v NaOH and 0.1% w/v NaOCl) were added to each well. Urease activity through indophenols method was confirmed by the production of ammonia, as described by Weatherburn [12]. After 50 min, the increasing absorbance at 630 nm was measured in a microplate reader SpectraMax M2 (Molecular Devices, CA, USA). All reactions were performed in triplicate in a final volume of 200 μL.
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 309.35, ALogP 4.47, HBA 5, HBD 0, PSA 68.39, QED 0.41
Compound (SMILES): CC(C)c1nc2[nH]c(N3CCC(C)(O)CC3)nc(Nc3ccc(Cl)cc3)c-2n1
InChIKey: RWXHWYYYKDPQKT-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]NKA from the cloned human Tachykinin receptor 2 which has been expressed in baculovirus infected insect sf21 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 400.91, ALogP 4.18, HBA 6, HBD 3, PSA 89.96, QED 0.61
Compound (SMILES): CC(C)N1Cc2c(Nc3ccc(Cl)cc3)nc(N3CCOCC3)nc2C1=O
InChIKey: INHSVCXPVJAORL-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Inhibition constant for displacement of [3H]NKA from Tachykinin receptor 2 found in hamster urinary bladder membrane (HUBM)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.87, ALogP 3.07, HBA 6, HBD 1, PSA 70.59, QED 0.87
Compound (SMILES): Cc1ccccc1[C@@H]1C[C@H](c2ccccc2)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)C1
InChIKey: OXCWDHHCPATTDF-MLKSZZLFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 561.13, ALogP 6.2, HBA 3, HBD 3, PSA 90.54, QED 0.34