lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccc([N+](=O)[O-])cc3)nc2n1
InChIKey: MGONMXNIZCTIPU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 281.27, ALogP 3.22, HBA 5, HBD 1, PSA 89.15, QED 0.58
Compound (SMILES): Cc1ccc2ccc(-c3ccccc3)nc2n1
InChIKey: BGLSJWRWFABGNC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 220.28, ALogP 3.61, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1cc(-c2ccccc2)nc2c1ccc(=O)n2C
InChIKey: ZTDDTJJCIKYWRC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 2.61, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cc2ccccc2)cc1
InChIKey: DGADYUCYHDLBMN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 724.81, ALogP 7.82, HBA 7, HBD 1, PSA 103.06, QED 0.14
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2-c2ccccc2)cc1
InChIKey: LDVDMGJMFCRHCA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 710.78, ALogP 7.9, HBA 7, HBD 1, PSA 103.06, QED 0.15
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2c(C)cccc2C)cc1
InChIKey: KFZJBZUZBZQWGB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 662.73, ALogP 6.85, HBA 7, HBD 1, PSA 103.06, QED 0.18
Compound (SMILES): CCCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(F)(F)F)cc1
InChIKey: ACIJKSZKWJVCPE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 593.03, ALogP 5.11, HBA 7, HBD 1, PSA 103.06, QED 0.29
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: CKSULLXPURNTFN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 664.71, ALogP 6.24, HBA 8, HBD 1, PSA 112.29, QED 0.18
Compound (SMILES): C=C1C2CCC(C2)C1C(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nn(-c3ccccc3C(F)(F)F)c2=O)cc1
InChIKey: KSDBMTZDZQJXHH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 664.75, ALogP 6.52, HBA 7, HBD 1, PSA 103.06, QED 0.19
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CC(C)(C)C)cc1
InChIKey: RZHQBDADSKJDGW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 628.72, ALogP 6.35, HBA 7, HBD 1, PSA 103.06, QED 0.22
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(C)(C)C)cc1
InChIKey: IOSUNMRKYMXORJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 614.69, ALogP 5.96, HBA 7, HBD 1, PSA 103.06, QED 0.25
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1C(CCCO)c1ccc(O)c(C(C)C)c1
InChIKey: SVJQDINBHUREMO-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity towards thyroid hormone receptor (hTR alpha 1)
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.49, ALogP 4.5, HBA 4, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): O=C(CN(CCCCc1ccccc1)C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)NO
InChIKey: UFTKNLSTJLMVEM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 608.74, ALogP 6.3, HBA 5, HBD 3, PSA 111.21, QED 0.08
Compound (SMILES): COc1ccc(C(c2ccc(O)c(C(C)C)c2)c2c(C)cc(OCC(=O)O)cc2C)c(OC)c1
InChIKey: MHJKWBHTJNHMDS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity towards thyroid hormone receptor (hTR alpha 1)
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 464.56, ALogP 5.79, HBA 5, HBD 2, PSA 85.22, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N(Cc2cccnc2)Cc2cccnc2)cc1
InChIKey: LOQAGOIRDXRGOZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 472.57, ALogP 4.43, HBA 5, HBD 1, PSA 92.26, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N(Cc2ccco2)Cc2nccn2C)cc1
InChIKey: YNCQXYUROVMBNS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 464.55, ALogP 3.96, HBA 6, HBD 1, PSA 97.44, QED 0.43
Compound (SMILES): CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-BVAGGSTKSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64654
Assay: Inhibition of lanosterol 14 alpha-demethylase cytochrome P450 51A
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N(Cc2ccccc2)Cc2cccnc2)cc1
InChIKey: NINLOKYHGZUFHX-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 471.58, ALogP 5.03, HBA 4, HBD 1, PSA 79.37, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCSC1
InChIKey: WCRLBFHWFPELKW-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of Dipeptidyl Peptidase II (Quiescent cell proline peptidase)
Measurement: Ki = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 202.32, ALogP 0.89, HBA 3, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): O=C(CN(CCCCc1ccccc1)C(=O)CN(CCCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)NO
InChIKey: QIBKFCGQDQXRPZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 622.77, ALogP 6.69, HBA 5, HBD 3, PSA 111.21, QED 0.07
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: SZGXEPNHOLSGEB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.52, ALogP 4.46, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): CCOc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(OC)c(OC)c3)C2)cc(OCC)c1OCC
InChIKey: GMDILGHWZUFMEQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 5.91 nM (pChEMBL 8.229999542236328)
Descriptors: MW 806.98, ALogP 8.21, HBA 10, HBD 0, PSA 104.59, QED 0.09
Compound (SMILES): CCOCCn1c(C(=O)C2CCN(CCC3(c4ccc(F)cc4)CCN(Cc4cc(OC)c(OC)c(OC)c4)C3=O)CC2)nc2ccccc21
InChIKey: FLHDOLQPNXOYNQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 6.93 nM (pChEMBL 8.15999984741211)
Descriptors: MW 686.83, ALogP 5.89, HBA 9, HBD 0, PSA 95.36, QED 0.11
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(C(F)(F)F)cc3)C2)cc(OC)c1OC
InChIKey: BEYBSSSCFNIKNG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 6.93 nM (pChEMBL 8.15999984741211)
Descriptors: MW 772.84, ALogP 8.04, HBA 8, HBD 0, PSA 86.13, QED 0.09
Compound (SMILES): Cn1nnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: USCDVFNXTCISHV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor expressed in BHK cells
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 488.57, ALogP 3.16, HBA 7, HBD 1, PSA 84.11, QED 0.45
Compound (SMILES): COc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5[nH]4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
InChIKey: XMRHEUULHFVWJE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 6.98 nM (pChEMBL 8.15999984741211)
Descriptors: MW 656.78, ALogP 5.37, HBA 9, HBD 1, PSA 115.45, QED 0.2
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: AOMZRTTZRBZOAC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.56 nM (pChEMBL 8.119999885559082)
Descriptors: MW 687.84, ALogP 6.27, HBA 9, HBD 0, PSA 99.02, QED 0.14
Compound (SMILES): C[C@H]1CN(Cc2ccoc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LNJUVFLSOJKZMF-KBXCAEBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by displacement of [3H]NAL at 10 nM from rat brain homogenates
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 285.39, ALogP 3.78, HBA 3, HBD 1, PSA 36.61, QED 0.93
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccc(F)cc3)nc2n1
InChIKey: SNGDBODRLXYCRJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 254.26, ALogP 3.45, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(C)C)cc1
InChIKey: GWEIZWXOSOXGRV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 600.66, ALogP 5.57, HBA 7, HBD 1, PSA 103.06, QED 0.26
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(F)(F)F)cc1
InChIKey: MIKVDFTVMKFWBK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 626.58, ALogP 5.48, HBA 7, HBD 1, PSA 103.06, QED 0.25
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cccnc2Cl)cc1
InChIKey: DZQVFTZIXNLOIV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 670.11, ALogP 6.28, HBA 8, HBD 1, PSA 115.95, QED 0.18
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ocnc2C)cc1.ClCCl
InChIKey: UIEHITOHJACPRT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 639.66, ALogP 5.53, HBA 9, HBD 1, PSA 129.09, QED 0.21
Compound (SMILES): COc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: ORMPNUUVYNSLES-WLHGVMLRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 717.87, ALogP 6.28, HBA 10, HBD 0, PSA 108.25, QED 0.13
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.CS(=O)(=O)O
InChIKey: PARRBDIQICRPTM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 756.73, ALogP 7.58, HBA 9, HBD 0, PSA 99.02, QED 0.12
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccccc3)C2)cc(OC)c1OC.O=C(O)/C=C/C(=O)O
InChIKey: VZFRWFDQRYRONC-WLHGVMLRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 704.84, ALogP 7.02, HBA 8, HBD 0, PSA 86.13, QED 0.13
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.O=C(O)/C=C/C(=O)O
InChIKey: QJSGTTMHFKBELN-WLHGVMLRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 773.73, ALogP 8.33, HBA 8, HBD 0, PSA 86.13, QED 0.12
Compound (SMILES): C[C@H]1CN(CCCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QZUYFNRMMUUWLX-PGRDOPGGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]-EKC at from guinea pig cortical tissue
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 323.48, ALogP 4.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: NVUMYYAHYZBMEC-LFIBNONCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for its ability to displace [3H]senktide binding to human Tachykinin receptor 3 expressed in CHO cells
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 416.95, ALogP 5.29, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): CCCCN(CC(=O)NO)C(=O)CN(CCc1ccc(F)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: WZGXNKZZGHCVJD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 536.6, ALogP 4.83, HBA 5, HBD 3, PSA 111.21, QED 0.21
Compound (SMILES): CC[C@H](NC(=O)c1cc(OC)ccc1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIKey: JGSQIDXRWCCESW-QFIPXVFZSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.55, ALogP 4.69, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N(Cc2ccccc2)Cc2nccn2C)cc1
InChIKey: XHPWQMCZEGXZNX-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 474.59, ALogP 4.37, HBA 5, HBD 1, PSA 84.3, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N(Cc2ccccc2)CC2CC2)cc1
InChIKey: QAJBJJDRPHBOMU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 434.56, ALogP 4.85, HBA 3, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(C#N)cc2)cc1
InChIKey: NREVODYWGRCNEM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 659.69, ALogP 6.1, HBA 8, HBD 1, PSA 126.85, QED 0.19
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N(CCCn2ccnc2)Cc2ccccc2)cc1
InChIKey: GVBXORCPIGIDLC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 488.61, ALogP 4.73, HBA 5, HBD 1, PSA 84.3, QED 0.35
Compound (SMILES): N#CCCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIKey: ALBWWALSEOWKRA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor expressed in BHK cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 425.51, ALogP 5.32, HBA 5, HBD 0, PSA 57.74, QED 0.43
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)C4CCCCC43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity against native Alpha-1A adrenergic receptor from rat hippocampus pretreated with chloroethylclonidine using radioligand ([3H]prazosin) binding assay
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): C[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIKey: WOTYLOGRWSPPGZ-BQBZGAKWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 167.21, ALogP -0.15, HBA 3, HBD 1, PSA 70.12, QED 0.59
Compound (SMILES): C[C@H]1CN(CCC(O)c2cccs2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: ZOGAVQIKTDOCJT-BEHPGTHXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 345.51, ALogP 4.18, HBA 4, HBD 2, PSA 43.7, QED 0.85
Compound (SMILES): C[C@H]1CN(CC(O)Cc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: APTJADCVFISWLZ-QNGGVGCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by displacement of [3H]NAL at 10 nM from rat brain homogenates
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 339.48, ALogP 3.6, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): C[C@H]1CN(CCC(=O)c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: IQGJBVSSFDCTAJ-HTAPYJJXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 337.46, ALogP 4.26, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): COc1ccccc1S/C(N)=C(C#N)/C(C#N)=C(\N)Sc1ccccc1OC
InChIKey: KANGDOULDLFYOZ-IWGRKNQJSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.52, ALogP 3.98, HBA 8, HBD 2, PSA 118.08, QED 0.4
Compound (SMILES): O=C([O-])C1(C(=O)[O-])Oc2cc3c(cc2O1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CCC3.[Na+].[Na+]
InChIKey: DNXPJMGBSBGERP-SZKOKKDDSA-L
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonistic activity against Beta-3 adrenergic receptor in rat colon
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.87, ALogP 2.55, HBA 6, HBD 4, PSA 125.32, QED 0.39
Compound (SMILES): CCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: OILHOKMGGIVWPB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 584.62, ALogP 4.94, HBA 7, HBD 1, PSA 103.06, QED 0.3
Compound (SMILES): CCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: MWQZMWPNCFKLSS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 620.65, ALogP 5.84, HBA 7, HBD 1, PSA 103.06, QED 0.22
Compound (SMILES): CCn1c(-c2ccccc2)cc(=O)c2ccc(C)nc21
InChIKey: FWHOTNQFRIOUCV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 3.39, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIKey: OWGRILLFWDIDSB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 598.57, ALogP 6.37, HBA 6, HBD 1, PSA 85.99, QED 0.23
Compound (SMILES): CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: MGKAPEVPYAJTIH-FQEVSTJZSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 394.5, ALogP 4.37, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): O=C(CN(C(=O)CN(C(=O)Nc1ccc(Oc2ccccc2)cc1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)NO
InChIKey: WEJATSORFYGFCY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 690.8, ALogP 8.23, HBA 5, HBD 3, PSA 111.21, QED 0.08
Compound (SMILES): O=C(CN(C(=O)CN(C(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCCc2ccccc21)C1CCCc2ccccc21)NO
InChIKey: CQWGNGOLUOZZBZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 618.73, ALogP 6.8, HBA 5, HBD 3, PSA 111.21, QED 0.14
Compound (SMILES): N[C@@H](CC1CCCCC1)C(=O)N1CCCCC1
InChIKey: IEVLPJFEZHCMBF-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of porcine Dipeptidylpeptidase II.
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 238.37, ALogP 2.3, HBA 2, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): CCC(C)C(N)C(=O)N1CCCCC1
InChIKey: CGPFEPGLMSJJPP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 198.31, ALogP 1.37, HBA 2, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): NCCCCC(N)C(=O)N1CCCC1
InChIKey: NERFQQPUBDASEO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of porcine Dipeptidylpeptidase II.
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 199.3, ALogP 0.07, HBA 3, HBD 2, PSA 72.35, QED 0.62
Compound (SMILES): O=C1OCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIKey: VROFQJNNYWWTGM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor expressed in BHK cells
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 485.56, ALogP 4.86, HBA 6, HBD 0, PSA 63.49, QED 0.39
Compound (SMILES): NC[C@H](N)C(=O)N1CCCCC1
InChIKey: JVCNLFFNIXVBAD-ZETCQYMHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of porcine Dipeptidylpeptidase II.
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 171.24, ALogP -0.72, HBA 3, HBD 2, PSA 72.35, QED 0.58
Compound (SMILES): NC(Cc1c[nH]cn1)C(=O)N1CCCCC1
InChIKey: HDKGGXARPJPEAK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of porcine Dipeptidylpeptidase II.
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 222.29, ALogP 0.29, HBA 3, HBD 2, PSA 75.01, QED 0.77
Compound (SMILES): Cn1ccc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: DVICNJMXCZEIQX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor expressed in BHK cells
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 486.6, ALogP 4.37, HBA 5, HBD 1, PSA 58.33, QED 0.44
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4CCOCc4ccco4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: CGNVNXXLENQGRB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.93 nM (pChEMBL 8.100000381469727)
Descriptors: MW 720.87, ALogP 6.64, HBA 10, HBD 0, PSA 108.5, QED 0.09
Compound (SMILES): COC(=O)c1ccccc1OCCCCn1c(C(=O)C2CCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21
InChIKey: OFMHVSNETOZSQH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.81 nM (pChEMBL 8.109999656677246)
Descriptors: MW 802.97, ALogP 7.48, HBA 11, HBD 0, PSA 121.66, QED 0.05
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4CCCCOc4ccccc4C(=O)O)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: RTZKLQYXUHBGFX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.57 nM (pChEMBL 8.119999885559082)
Descriptors: MW 788.94, ALogP 7.39, HBA 10, HBD 1, PSA 132.66, QED 0.08
Compound (SMILES): CCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)CC1
InChIKey: QZEPCMOLJKXOMT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human H3 receptor in GTPgamma-S-Assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 376.5, ALogP 3, HBA 5, HBD 0, PSA 59.08, QED 0.62
Compound (SMILES): CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: UOXGEFGTAJRBRM-SWLSCSKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 233.35, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCCCCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: YXYDXPGFJJVNGD-QFBILLFUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 289.46, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C
InChIKey: WZJDOUFPGNGAOH-XHPANXIASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease at pH 6 using 164 uM peptide substrate
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 683.89, ALogP 4.71, HBA 8, HBD 5, PSA 158.33, QED 0.17
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(C#N)cc1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
InChIKey: NVXHQRTVSVIPHA-KRCBVYEFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease at pH 6 using 164 uM peptide substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 592.74, ALogP 1.8, HBA 7, HBD 5, PSA 163.66, QED 0.2
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(F)cc1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
InChIKey: MKFOFGDASRZSSZ-DZUOILHNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease at pH 6 using 164 uM peptide substrate
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 585.72, ALogP 2.07, HBA 6, HBD 5, PSA 139.87, QED 0.2
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4s3)C(=O)N3CCC(C(C)=O)CC3)cc2c1
InChIKey: GNDOAXCVKPOVTI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro thrombin inhibition
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 566.71, ALogP 3.76, HBA 8, HBD 2, PSA 131.69, QED 0.33
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: IKRYWDCWVGEVKU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 669.12, ALogP 6.88, HBA 7, HBD 1, PSA 103.06, QED 0.17
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cccc(Cl)c2)cc1
InChIKey: OSGLCHDZVVFCBG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 669.12, ALogP 6.88, HBA 7, HBD 1, PSA 103.06, QED 0.17
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC(F)(F)F)nn(-c3ccccc3C(F)(F)F)c2=O)cc1)c1ccccc1Cl
InChIKey: CBIPYYSLZMYMPZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 723.1, ALogP 7.43, HBA 7, HBD 1, PSA 103.06, QED 0.15
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2(F)F)cc1
InChIKey: ULBQOFYLQNBFKK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 634.63, ALogP 5.57, HBA 7, HBD 1, PSA 103.06, QED 0.23
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2C(C)(C)C2(C)C)cc1
InChIKey: QKLZIKJSBBMLRK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 654.76, ALogP 6.6, HBA 7, HBD 1, PSA 103.06, QED 0.21
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2(C)C)cc1
InChIKey: SJGJRWCAQBHZQD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 626.7, ALogP 5.96, HBA 7, HBD 1, PSA 103.06, QED 0.23
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1.ClCCl
InChIKey: ZRBPKRUGVJEVRC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 634.68, ALogP 6.23, HBA 7, HBD 1, PSA 103.06, QED 0.2
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccsc2)cc1
InChIKey: KFWPNELLKZVYGR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 640.71, ALogP 6.29, HBA 8, HBD 1, PSA 103.06, QED 0.19
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2sccc2Br)cc1
InChIKey: GUIPGOBVMNVLJL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 719.6, ALogP 7.05, HBA 8, HBD 1, PSA 103.06, QED 0.17
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(C)s2)cc1.ClCCl
InChIKey: KKDLFLWYGKZGEI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 654.74, ALogP 6.6, HBA 8, HBD 1, PSA 103.06, QED 0.18
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCc2ccc(Cl)cc2Cl)cc1
InChIKey: PDKJFRHBGYGOHD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity to Escherichia coli DHFR at 500 uM using spyro orange reporter dye by differential scanning fluorimetry
Measurement: Kd = 82550 nM (pChEMBL 4.079999923706055)
Descriptors: MW 418.37, ALogP 4.74, HBA 5, HBD 2, PSA 80, QED 0.67
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(CN1C(=O)c2cccc3cccc(c23)C1=O)P(=O)(O)O
InChIKey: QRJYECFKPGZJHZ-JWDFLIAJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 594.61, ALogP 2.42, HBA 6, HBD 5, PSA 165.14, QED 0.16
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(CCN1C(=O)c2cccc3cccc(c23)C1=O)[PH](=O)O
InChIKey: PAIPYMZPLVGLDI-NPGWBMRXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 592.63, ALogP 3.1, HBA 6, HBD 4, PSA 144.91, QED 0.18
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)P(=O)(O)O
InChIKey: IZWHGGHHNBIAIH-GSDHBNRESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 687.53, ALogP 3.57, HBA 6, HBD 5, PSA 165.14, QED 0.13
Compound (SMILES): CCC(=O)NCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(=O)O
InChIKey: VRDQZMXJGZJMPV-HSCDLMQYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Human Thrombin receptor 1 (PAR-1) antagonistic ability to inhibit SFLLRN-NH2 (2.7 uM)-induced platelet aggregation
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1095.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
InChIKey: WWOPGCLQSFFBNU-YGWGZIQRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Human Thrombin receptor 1 (PAR-1) antagonistic ability to inhibit SFLLRN-NH2 (2.7 uM)-induced platelet aggregation
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 882.01, ALogP 5.17, HBA 7, HBD 8, PSA 232.67, QED 0.02
Compound (SMILES): Cc1cccc(CCCN2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)c1
InChIKey: PKAFUVROWMSSIP-WMZHIEFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 337.51, ALogP 4.93, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: MJKHDLHLSJUEBD-GTKRZRNESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease at pH 6 using 164 uM peptide substrate
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 769.92, ALogP 5.65, HBA 8, HBD 5, PSA 158.33, QED 0.08
Compound (SMILES): O=Cc1ccc(C2=CN3CCC2CC3)s1
InChIKey: NGRQZBLQNGSLEN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro binding affinity towards muscarinic receptor in cerebral cortex (M1) was determined
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 219.31, ALogP 2.63, HBA 3, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): c1ccc2c(c1)C(=C1CN3CCC1CC3)c1ccccc1-2
InChIKey: YIDUXCASAXKJEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro binding affinity towards muscarinic receptor in cerebral cortex (M1) was determined
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 273.38, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): OC1(C2=CN3CCC2CC3)c2ccccc2CCc2ccccc21
InChIKey: ZHHAFUJWPPGPNL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro binding affinity towards muscarinic receptor in cerebral cortex (M1) was determined
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 317.43, ALogP 3.63, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): OC1(C2=CN3CCC2CC3)c2ccccc2-c2ccccc21
InChIKey: FCXGFIPSMPFKDE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro binding affinity towards muscarinic receptor in cerebral cortex (M1) was determined
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 289.38, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cc1ccccc1CCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: NUZFETPXLPLJQF-WMZHIEFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 337.51, ALogP 4.93, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): N=C(S)N/N=C/c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: KNKPKVLPPSVQLN-AERZKKPOSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against wild-type PfDHFR (Plasmodium falciparum dihydrofolate reductase)
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 374.77, ALogP 4.33, HBA 4, HBD 3, PSA 70.36, QED 0.32
Compound (SMILES): C/C(=N\N=C(/N)S)c1ccc(Oc2c(Cl)cncc2Cl)cc1
InChIKey: ZAKRNKMZQWVQEU-UFWORHAWSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against wild-type PfDHFR (Plasmodium falciparum dihydrofolate reductase)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.25, ALogP 4.15, HBA 4, HBD 2, PSA 72.86, QED 0.37
Compound (SMILES): C[C@@H](C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: UXCSHAYCUHVVKW-CYBMUJFWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 417.86, ALogP 4.93, HBA 6, HBD 1, PSA 85.32, QED 0.45
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cc(=O)c(O)co1)C(=O)O
InChIKey: GKXDAFCMMOUXFB-HJOGWXRNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibitory activity against mushroom tyrosinase
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 634.6, ALogP 1.44, HBA 9, HBD 7, PSA 237.36, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)NCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: DVGLIRRLELXDFV-OIHVGSOUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 981.56, ALogP 0.42, HBA 10, HBD 9, PSA 315.29, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)N(C)CC(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: ZAESFXIKIIBQQW-OIHVGSOUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 981.56, ALogP 0.37, HBA 10, HBD 8, PSA 306.5, QED 0.03
Compound (SMILES): OC1(C2=CN3CCC2CC3)c2ccccc2Oc2ccccc21
InChIKey: GPNLQCQDIKQSIH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro binding affinity towards muscarinic receptor in cerebral cortex (M1) was determined
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 305.38, ALogP 3.64, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): O=C(Cc1cccc(I)c1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: NLCXVPPXKXFHNE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 529.73, ALogP 4.98, HBA 6, HBD 1, PSA 85.32, QED 0.33
Compound (SMILES): Cc1cnc2ccc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)cc2c1N1CCNCC1
InChIKey: RGYBRIUHJTYOGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 487.05, ALogP 4.93, HBA 6, HBD 2, PSA 74.33, QED 0.43
Compound (SMILES): Cc1cccc(CCN2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)c1
InChIKey: GFAIEOUMNCNUKZ-PGRDOPGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by displacement of [3H]NAL at 10 nM from rat brain homogenates
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 323.48, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): FC(F)(F)c1ccccc1CNC1C2CC3CCCC(C2)N3[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: CYKBLLUYVJYTFI-ICQJPXRGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested in vitro for the binding affinity towards NK1 receptor in human IM-9 cells using [125I]-labeled bolton-hunter substance P as ligand
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 490.61, ALogP 7.01, HBA 2, HBD 1, PSA 15.27, QED 0.4
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: HYKMQIAIKUFMSY-NUSHGRLLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1112.3