lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CSCC1C(=O)N/C(=C/c1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: KSQHLJAEFQEBEB-DJKKODMXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 495.38, ALogP 4.04, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VJRDYDWIINHNPA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of purified bovine trypsin.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.78, ALogP 2.67, HBA 5, HBD 0, PSA 80.48, QED 0.73
Compound (SMILES): COc1cccc(-c2n[nH]c(Cc3ccc4ccccc4c3)n2)c1
InChIKey: WSENLPOEMOSAKZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for human adenosine A1 receptor by displacement of [3H]DPCPX
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.38, ALogP 4.22, HBA 3, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)NCC(=O)N[C@H](Cc2c[n+](OCc3ccccc3)c[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: JDAWVKHZDSUXAQ-AOMNVGFHSA-O
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Antagonistic activity towards Melanocortin 1 receptor in Xenopus frog skin using competitive binding in the presence of 500 pM of alpha-melanocyte stimulating hormone
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1174.35
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N/C(=C\c1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: KSQHLJAEFQEBEB-RYSHMOLBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495.38, ALogP 4.04, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): Oc1c(CN2CCCC2)cc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCCC1
InChIKey: UNJNCKMZXXZIBE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 42 residues) production measured after 24 hrs by ELISA
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.99, ALogP 5.53, HBA 5, HBD 2, PSA 51.63, QED 0.5
Compound (SMILES): C[C@H]1OCC2(CCN(C)CC2)O1
InChIKey: VHBBMEXIWWKUNY-QMMMGPOBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki = 5325 nM (pChEMBL 5.269999980926514)
Descriptors: MW 171.24, ALogP 0.84, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CC(=O)N[C@@H]1CCC(=O)NCC(=O)NCC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: LHRIVOCEYCMNDZ-OZRMHURWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1442.05
Compound (SMILES): CC(C)Cc1ccc(C(C)N(O)C(N)=O)cc1
InChIKey: FBLDKAJQWYMCKR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase in Human whole blood (HWBL) stimulated with calcium ionophore (A23187) and LTB4 measured by enzyme immunoassay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 236.31, ALogP 2.72, HBA 2, HBD 2, PSA 66.56, QED 0.62
Compound (SMILES): COc1ccc2cc([C@H](C)N(O)C(N)=O)ccc2c1
InChIKey: HMGUHSNFGLXNJV-VIFPVBQESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase in Human whole blood (HWBL) stimulated with calcium ionophore (A23187) and LTB4 measured by enzyme immunoassay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 260.29, ALogP 2.68, HBA 3, HBD 2, PSA 75.79, QED 0.66
Compound (SMILES): c1cc(CN2CCCC2)cc(-c2n[nH]c(-c3ccc4c(c3)OCCO4)n2)c1
InChIKey: DRDZEWGTUSKAQJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for human adenosine A1 receptor by displacement of [3H]DPCPX
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 362.43, ALogP 3.51, HBA 5, HBD 1, PSA 63.27, QED 0.77
Compound (SMILES): COc1ccc2c(c1)c(CNC(=O)N(C)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: SJAYKBDANOQLLK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase in Human whole blood (HWBL) stimulated with calcium ionophore (A23187) and LTB4 measured by enzyme immunoassay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.85, ALogP 3.83, HBA 5, HBD 2, PSA 83.8, QED 0.51
Compound (SMILES): C[C@@H]1OCC2(CCN(C)C2)O1
InChIKey: VZUXKQXNEMZLQZ-GVHYBUMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 157.21, ALogP 0.45, HBA 3, HBD 0, PSA 21.7, QED 0.51
Compound (SMILES): Cn1nc(-c2ccc(N=[N+]=[N-])cc2)nc1-c1cccc(CN2CC=CC2)c1
InChIKey: GTHXQZNGOHRXLQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for human adenosine A1 receptor by displacement of [3H]DPCPX
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 357.42, ALogP 4.46, HBA 5, HBD 0, PSA 82.71, QED 0.29
Compound (SMILES): CC1C(=O)CC2(CCN(C)CC2)C1=O
InChIKey: JXTGLFXHNVZNOH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 195.26, ALogP 0.88, HBA 3, HBD 0, PSA 37.38, QED 0.54
Compound (SMILES): CCC1C(=O)CC2(CCN(C)CC2)C1=O
InChIKey: OVQQDQVZULZEPZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 209.29, ALogP 1.27, HBA 3, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): COC1OCC2(CCN(C)CC2)O1
InChIKey: LWGYJGOKRANPRP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 187.24, ALogP 0.43, HBA 4, HBD 0, PSA 30.93, QED 0.6
Compound (SMILES): CNC(=O)NCCCO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: WEDUTVAKPIVEEC-OMNSAQKUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 742.58, ALogP 6.71, HBA 6, HBD 2, PSA 106.58, QED 0.13
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C34CCN(C)[C@H](C2)C42CC[C@]1(OC)[C@@H]([C@](C)(O)C(C)C)C2
InChIKey: DGCJDEPVSXDXCG-FEQPPXRYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor in guinea pig brain membranes using [3H]- CI-DPDPE as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 427.59, ALogP 3.55, HBA 5, HBD 1, PSA 51.16, QED 0.8
Compound (SMILES): C[C@H]1CO[C@@]23CCC4(C[C@@H]12)[C@H]1Cc2ccc(O)c5c2C4(CCN1CC1CC1)[C@H]3O5
InChIKey: LILDUHGQHOLNNN-VGURIWQOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor in guinea pig brain membranes using [3H]- CI-DPDPE as radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 393.53, ALogP 3.64, HBA 4, HBD 1, PSA 41.93, QED 0.83
Compound (SMILES): CSCCCO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KFBANIMWFPGVGW-KPITYXSVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 716.6, ALogP 8.15, HBA 6, HBD 0, PSA 65.45, QED 0.11
Compound (SMILES): COc1ccc2c(c1)c(CCN(O)C(N)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: FQJJNIADGHRNHS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase in Human whole blood (HWBL) stimulated with calcium ionophore (A23187) and LTB4 measured by enzyme immunoassay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 401.85, ALogP 3.61, HBA 5, HBD 2, PSA 97.79, QED 0.5
Compound (SMILES): CC(C)Cc1ccc(C(C)NC(=O)NO)cc1
InChIKey: VFUAHIKHBFPNJL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase in Human whole blood (HWBL) stimulated with calcium ionophore (A23187) and LTB4 measured by enzyme immunoassay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 236.31, ALogP 2.63, HBA 2, HBD 3, PSA 61.36, QED 0.56
Compound (SMILES): CN(C/C(=N\OCC(=N)NO)[C@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: SARPBFWIJDNMRR-KFZUGWGMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 700.5, ALogP 6.35, HBA 7, HBD 3, PSA 121.56, QED 0.13
Compound (SMILES): C1CC(O/N=C2\CN3CCC2C3)C1
InChIKey: GRUCVBWUZVLLAP-ZHACJKMWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 180.25, ALogP 1.25, HBA 3, HBD 0, PSA 24.83, QED 0.6
Compound (SMILES): CN(C/C(=N\OCCC[N+](C)(C)C)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1.CS(=O)(=O)[O-]
InChIKey: NOKWCZWZOFYASP-GVNHFJOLSA-M
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 728.61, ALogP 7.49, HBA 5, HBD 0, PSA 65.45, QED 0.09
Compound (SMILES): CN(C/C(=N\OCCN1CCNCC1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: GTFKLIDYRPSITH-ZSJGZSGZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 740.6, ALogP 6.3, HBA 7, HBD 1, PSA 80.72, QED 0.15
Compound (SMILES): CN(C/C(=N\OCCCN)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: SGBDUEZXJHDZIY-BIXQXLNPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 685.52, ALogP 6.74, HBA 6, HBD 1, PSA 91.47, QED 0.14
Compound (SMILES): CC1OC2(CCN(C)CC2)CS1
InChIKey: SEAOIMROVSRHCL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 187.31, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): COCCO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: XFZQPQNPSOTOAL-GGFUHWEBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 686.51, ALogP 7.04, HBA 6, HBD 0, PSA 74.68, QED 0.13
Compound (SMILES): CN(C/C(=N\OCCCO)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: CTPXPFZFOWJXMU-GGFUHWEBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 686.51, ALogP 6.78, HBA 6, HBD 1, PSA 85.68, QED 0.14
Compound (SMILES): CN(C/C(=N\OCC(C)(C)O)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: NVTYJPSTYQULRG-BIXQXLNPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 700.53, ALogP 7.17, HBA 6, HBD 1, PSA 85.68, QED 0.19
Compound (SMILES): CNC(=O)CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: XPMCEHNEOJVUFF-KEIOHQPYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 734.57, ALogP 7.82, HBA 6, HBD 2, PSA 83.39, QED 0.11
Compound (SMILES): NC(=O)CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZAHSPZMKTYGOPD-LYQDPQKGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 720.54, ALogP 7.56, HBA 6, HBD 2, PSA 97.38, QED 0.11
Compound (SMILES): N#CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZVNSPAYDPDXAER-JSKGAOECSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 688.5, ALogP 8.56, HBA 6, HBD 1, PSA 78.08, QED 0.09
Compound (SMILES): CC1OCC2(CC[N+](C)(C)CC2)O1
InChIKey: ZRVHLIXNFVAMDN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 186.28, ALogP 0.99, HBA 2, HBD 0, PSA 18.46, QED 0.53
Compound (SMILES): CN1CCC2(CC1)COC(c1ccccc1)(c1ccccc1)O2
InChIKey: YXSZRXSHHDVYKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was tested in vitro for its efficacy in the ileum model as a functional measure of peripheral muscarinic m1 receptor activity
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 309.41, ALogP 3.4, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN1CCC2(CC1)COC(C)(C)O2
InChIKey: ZSGGVPJFRKPQGH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 185.27, ALogP 1.23, HBA 3, HBD 0, PSA 21.7, QED 0.57
Compound (SMILES): COc1cccc(-c2nc(Cc3ccc(C)c(C)c3)n[nH]2)c1
InChIKey: HMDXVKQTGSLYAW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for human adenosine A1 receptor by displacement of [3H]DPCPX
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 293.37, ALogP 3.69, HBA 3, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): C=CCC#CCO/N=C1\CN2CCC1C2
InChIKey: ULKQDBVLZBWBAW-OUKQBFOZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 204.27, ALogP 1.27, HBA 3, HBD 0, PSA 24.83, QED 0.3
Compound (SMILES): CC#CCC#CCO/N=C1\CN2CCC1C2
InChIKey: BJBPIKGEGWKHQY-BUHFOSPRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 216.28, ALogP 1.11, HBA 3, HBD 0, PSA 24.83, QED 0.39
Compound (SMILES): C#CCCO/N=C1\CN2CCC1C2
InChIKey: IYTIRJKFPPCZDQ-ZHACJKMWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 14450 nM (pChEMBL 4.840000152587891)
Descriptors: MW 178.23, ALogP 0.72, HBA 3, HBD 0, PSA 24.83, QED 0.36
Compound (SMILES): C[C@@H]1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-HNHGDDPOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): COc1cccc(-c2n[nH]c(Cc3cccc(F)c3F)n2)c1
InChIKey: FIFQRMIRQNKLJF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for human adenosine A1 receptor by displacement of [3H]DPCPX
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 301.3, ALogP 3.35, HBA 3, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC(C)[C@H]1CC[C@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: AYIPPDCLGFAXBJ-WGSAOQKQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor mu 1
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 355.53, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): C[C@@H]1OCC2(CCN(C)CC2)O1
InChIKey: VHBBMEXIWWKUNY-MRVPVSSYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 171.24, ALogP 0.84, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): COc1cccc(-c2n[nH]c(-c3ccc(Cl)c(Cl)c3)n2)c1
InChIKey: DHTUIDHJRHTUOI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for human adenosine A1 receptor by displacement of [3H]DPCPX
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 320.18, ALogP 4.45, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CN(C/C(=N\OCCCS(=O)(=O)O)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: AEJFLHAKYANRRV-GGFUHWEBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 750.57, ALogP 6.67, HBA 7, HBD 1, PSA 119.82, QED 0.1
Compound (SMILES): CN(C/C(=N\OCCCS(C)(=O)=O)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: VNPVPFKEORALML-KPITYXSVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 748.6, ALogP 6.83, HBA 7, HBD 0, PSA 99.59, QED 0.12
Compound (SMILES): CN(C/C(=N\OCCC[S+](C)[O-])C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: VWROPOCOVOHGMQ-KPITYXSVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 732.6, ALogP 7.16, HBA 6, HBD 0, PSA 88.51, QED 0.09
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCc2ccnc3nc(C)ccc23)c1
InChIKey: LMOKTEDYOIQKRX-WTIAOWAESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 627.88, ALogP 8.46, HBA 4, HBD 2, PSA 73.91, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCc2cccc3cnccc23)c1
InChIKey: YVHBQDRDPOWMDK-DMBJWNJESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 612.86, ALogP 8.76, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCCc2ccc3cnccc3c2)c1
InChIKey: JNDYSDUBUODZKY-LQVXTUBTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 626.89, ALogP 9.15, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): COCC#CCO/N=C1\CN2CCC1C2
InChIKey: ANTVCMHSNDCZOH-VAWYXSNFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 208.26, ALogP 0.34, HBA 4, HBD 0, PSA 34.06, QED 0.38
Compound (SMILES): CCCCC#CCO/N=C1\CN2CCC1C2
InChIKey: BRXMKNHBQUZYNH-BUHFOSPRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 220.32, ALogP 1.89, HBA 3, HBD 0, PSA 24.83, QED 0.41
Compound (SMILES): CCC#CCO/N=C1\CN2CCC1C2
InChIKey: FTLMHKNWSZNHPE-VAWYXSNFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 192.26, ALogP 1.11, HBA 3, HBD 0, PSA 24.83, QED 0.37
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: OYFATNWHESZHAW-KDURUIRLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor mu 1
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 369.55, ALogP 4.02, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCCC1)CC2
InChIKey: GWNDTWSMNIBSRN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor mu 1
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 369.55, ALogP 4.31, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: RQWPNAAQHNALCK-PPXHYYOASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 575.75, ALogP 3.64, HBA 7, HBD 4, PSA 143.06, QED 0.26
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CC[C@@H](C3CCCCC3)CC1)CC2
InChIKey: PKXNDSOXWCRAIK-SZPZYZBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor mu 1
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 395.59, ALogP 4.55, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCCCC1)CC2
InChIKey: WYXUUABTWQUFBQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor mu 1
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 383.58, ALogP 4.7, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(/C=C/C(=O)NO)cc3)cccc12
InChIKey: DGVBTGGYDRMFCM-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,000 cpm of the [3H]-metabolically labeled acetylated histone substrate (M. Yoshida et al., J. Biol. Chem. 265(28): 17174-17179 (1990)) is incubated with 30 ug of H446 nuclear extract or an equivalent amount of the cloned recombinant hHDAC-1 for 10 minutes at 37 C. The reaction is stopped by adding acetic acid (0.04 M, final concentration) and HCl (250 mM, final concentration). The mixture is extracted with ethyl acetate and the released [3H]-acetic acid was quantified by scintillation counting. For inhibition studies, the enzyme is preincubated with compounds at 4 C. for 30 minutes prior to initiation of the enzymatic assay. IC50 values for HDAC enzyme inhibitors are determined by performing dose response curves with individual compounds and determining the concentration of inhibitor producing fifty percent of the maximal inhibition. Alternatively, the following protocol is used to assay the compounds of the invention.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 411.48, ALogP 3.23, HBA 5, HBD 3, PSA 98.74, QED 0.33
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCC1)CC2
InChIKey: RKHMTVPPDQEMGU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor mu 1
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 313.45, ALogP 2.75, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCC1)CC2
InChIKey: RGDIYOGVVZQMPX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor mu 1
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 327.47, ALogP 3.14, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)NO
InChIKey: KNLUVNRRWMZLEB-DHZHZOJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory activity on partially purified recombinant human Histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.4, ALogP 2.55, HBA 5, HBD 3, PSA 108.39, QED 0.36
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCC1)CC2
InChIKey: AHAGYUFSJZMVFM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor mu 1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 341.5, ALogP 3.53, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NCCc2ccccc2)c1=O
InChIKey: INDPQHZQXSBCCD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin was evaluated
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 405.5, ALogP 2.41, HBA 6, HBD 3, PSA 102.04, QED 0.53
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCc2cccc3ncccc23)c1
InChIKey: VJQLADZPGDOWMD-GXUJUKEASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 584.81, ALogP 8.32, HBA 3, HBD 2, PSA 61.02, QED 0.19
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08689
Assay: Inhibition of rat androgen binding protein (rABP) (n=9)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1cc(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: XLHFODLOPCHEPK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin was evaluated
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 455.54, ALogP 1.7, HBA 7, HBD 3, PSA 136.18, QED 0.47
Compound (SMILES): CN(C/C(=N\OCF)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: HLSABUHKBONAJY-FDEZRRJOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 660.44, ALogP 7.32, HBA 5, HBD 0, PSA 65.45, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1CCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(C)C)C(=O)NCC(N)=O
InChIKey: NDRNZNRLAFZGMU-LLSFNIQLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Antagonistic activity towards Melanocortin 1 receptor in Xenopus frog skin using competitive binding in the presence of 500 pM of alpha-melanocyte stimulating hormone
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 1010.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCc2cccc3ncccc23)c1
InChIKey: JYLGBKVFGGLZNG-ZDVODEEHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 612.86, ALogP 8.76, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1cccc2ccccc12
InChIKey: DOQDILWLZOERNM-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Evaluated in vitro for inhibitory activity against purified human C1r protease incubated in buffer for 60 minutes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.4, ALogP 3.17, HBA 5, HBD 0, PSA 80.48, QED 0.56
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: SHXBHHDCBHQKLF-ISYMSECWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for aspartyl protease inhibition selectivity relative to renin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 574.81, ALogP 5.12, HBA 6, HBD 4, PSA 129.65, QED 0.24
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCCc2cnc3nccnc3c2)c1
InChIKey: QNONQVOBXAIXEG-XJRVHGQPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 628.86, ALogP 7.94, HBA 5, HBD 2, PSA 86.8, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCc2cnc3nccnc3c2)c1
InChIKey: GDRKRHYWVUCPSG-GXUJUKEASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 614.84, ALogP 7.55, HBA 5, HBD 2, PSA 86.8, QED 0.16
Compound (SMILES): CC#CCO/N=C1\CN2CCC1C2
InChIKey: YZYSRFCRVIIRAE-ZHACJKMWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 178.24, ALogP 0.72, HBA 3, HBD 0, PSA 24.83, QED 0.35
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ONLWBMSOAUIVEA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of purified bovine trypsin.
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 385.23, ALogP 3.32, HBA 5, HBD 0, PSA 80.48, QED 0.69
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: UUFIFKXFEAUOJT-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Evaluated in vitro for inhibitory activity against purified human C1r protease incubated in buffer for 60 minutes
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 385.23, ALogP 3.32, HBA 5, HBD 0, PSA 80.48, QED 0.69
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCCc2ccnc3nc(C)ccc23)c1
InChIKey: JXIODNMIQAKUGB-DMBJWNJESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 641.9, ALogP 8.85, HBA 4, HBD 2, PSA 73.91, QED 0.14
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2nc3ccccc3c(=O)o2)cc1
InChIKey: FDRJXUCJXHUEBU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of purified bovine trypsin.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.37, ALogP 2.32, HBA 5, HBD 0, PSA 80.48, QED 0.74
Compound (SMILES): CN(C/C(=N\OCCn1ccnc1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: AOHIJPJMMHXDHP-GGPBTZDJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 722.54, ALogP 7.29, HBA 7, HBD 0, PSA 83.27, QED 0.11
Compound (SMILES): CN(C/C(=N\OCc1c[nH]cn1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: IKHGNAJUVAULNG-MNIDXLESSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 708.52, ALogP 7.32, HBA 6, HBD 1, PSA 94.13, QED 0.16
Compound (SMILES): COC1(C[S+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: BANYJBHWTOJQDU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.55, ALogP 4.14, HBA 3, HBD 1, PSA 51.32, QED 0.59
Compound (SMILES): C=CCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SCPYGOGAZGCOKB-XVDWRUNBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 703.55, ALogP 9.26, HBA 5, HBD 1, PSA 54.29, QED 0.06
Compound (SMILES): CN(C/C(=N\OCCCNS(C)(=O)=O)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: MQCWKTYZKLSDJX-KGHBKMJJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 763.62, ALogP 6.33, HBA 7, HBD 1, PSA 111.62, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: GNHBZJKRUQINTM-ZWALSDIESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was measured using [3H]naltrindole against Opioid receptor delta 1 of rat brain
Measurement: Ki = 5.75 nM (pChEMBL 8.239999771118164)
Descriptors: MW 810.95, ALogP -0.49, HBA 10, HBD 10, PSA 301.24, QED 0.06
Compound (SMILES): CN(C/C(=N\OCCCn1cccn1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: IVKBBTLEZLRUHI-ZSJGZSGZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 736.57, ALogP 7.68, HBA 7, HBD 0, PSA 83.27, QED 0.1
Compound (SMILES): CN(C/C(=N\OCCCn1cnnn1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: APJZDXPRSIKPNZ-KGHBKMJJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 738.55, ALogP 6.47, HBA 9, HBD 0, PSA 109.05, QED 0.11
Compound (SMILES): O=C(c1nccs1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: LPDUJIYPFMOVDG-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Compound was evaluated for the inhibition of Prolyl endopeptidase (PEP) from pig kidney using Z-Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 425.55, ALogP 3.33, HBA 5, HBD 0, PSA 70.58, QED 0.64
Compound (SMILES): CCCC#CCO/N=C1\CN2CCC1C2
InChIKey: YEYTYQIPKVEYCA-OUKQBFOZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 206.29, ALogP 1.5, HBA 3, HBD 0, PSA 24.83, QED 0.4
Compound (SMILES): C#CC(C)O/N=C1\CN2CCC1C2
InChIKey: GZNRGYBGFAUMLG-ZHACJKMWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 178.24, ALogP 0.72, HBA 3, HBD 0, PSA 24.83, QED 0.46
Compound (SMILES): COc1ccccc1CNCCCCCNCCCCCCCCNCCCCCNCc1ccccc1OC
InChIKey: IHUYQUZQJOVHAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 554.86, ALogP 6.44, HBA 6, HBD 4, PSA 66.58, QED 0.1
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: FLSBKMJNAWVMIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 653.05, ALogP 9.17, HBA 6, HBD 4, PSA 66.58, QED 0.06
Compound (SMILES): O=C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KMGAJUYDQHGRHG-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 648.47, ALogP 8.27, HBA 4, HBD 1, PSA 49.77, QED 0.23
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCCc2cncc3ccccc23)c1
InChIKey: QEOLBVPGWRGQNL-GVOFKLESSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 626.89, ALogP 9.15, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCCc2ccc3ncccc3c2)c1
InChIKey: QPYSMILFTMUTRP-GVOFKLESSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 626.89, ALogP 9.15, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCCc2cccc3ncccc23)c1
InChIKey: OREBMADZDPBHSM-KZZSTRQFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 626.89, ALogP 9.15, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): CCCO/N=C1\CN2CCC1C2
InChIKey: XUOXFNVMOHAQCW-MDZDMXLPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 168.24, ALogP 1.1, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): CN(C/C(=N\OCCCn1cncn1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: DHWCQNWUMKKLBS-OYRKZILTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 737.56, ALogP 7.08, HBA 8, HBD 0, PSA 96.16, QED 0.1
Compound (SMILES): CN(C/C(=N\OCCCn1ccnc1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: IILGQXXXFXWYDL-ZSJGZSGZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 736.57, ALogP 7.68, HBA 7, HBD 0, PSA 83.27, QED 0.1
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]nnc3c2)c1
InChIKey: ULSCNHRBLXYHIC-WUXOVTSDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 602.83, ALogP 7.34, HBA 4, HBD 3, PSA 89.7, QED 0.15
Compound (SMILES): CC1(C)OC23CCC4(CC2C1(C)C)C1Cc2ccc(O)c5c2C4(CCN1CC1CC1)C3O5
InChIKey: MFRSJMQUIFQWSF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor in guinea pig brain membranes using [3H]- CI-DPDPE as radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 435.61, ALogP 4.81, HBA 4, HBD 1, PSA 41.93, QED 0.72