lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ccncc2c(OC)c1OC.Cl
InChIKey: SPLFVXUOMOIMIO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human placental Monoamine oxidase A (competitive inhibition was observed)
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 219.24, ALogP 2.26, HBA 4, HBD 0, PSA 40.58, QED 0.79
Compound (SMILES): COc1cc2c(cc1O)C(C)NCC2.Cl
InChIKey: WSMUMEXDPYEJMK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human placental Monoamine oxidase A (competitive inhibition was observed)
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 193.25, ALogP 1.61, HBA 3, HBD 2, PSA 41.49, QED 0.71
Compound (SMILES): COC(=O)C(O)(OC)C(CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1.Cl.Cl
InChIKey: WYEBUEXQDUBINU-HNJLOZJQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin when incubated with the compound for 3 min
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 464.56, ALogP -0.33, HBA 8, HBD 4, PSA 157.21, QED 0.19
Compound (SMILES): CCOC(=O)c1cnc(CN)c2c(OC)c(OC)c(OC)cc12.Cl
InChIKey: KNTNEFJXJVIOOH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of Dipeptidylpeptidase IV from Caco-2 (human colon carcinoma) cells.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 320.35, ALogP 1.9, HBA 7, HBD 1, PSA 92.9, QED 0.81
Compound (SMILES): CCCN(CCC)C1CC1c1cccc(F)c1.Cl
InChIKey: KYEOBQRJECHDGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand; range=85-130
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 235.35, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc(CN)c2cc(OC)c(OC)c(OC)c12.Cl
InChIKey: JPRFHOXMKADSNV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of Dipeptidylpeptidase IV from Caco-2 (human colon carcinoma) cells.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 320.35, ALogP 1.9, HBA 7, HBD 1, PSA 92.9, QED 0.81
Compound (SMILES): Br.Oc1cc2c(cc1O)[C@H]1c3cscc3CN[C@@H]1CC2
InChIKey: TXRXFQKSNWXZKL-YLCXCWDSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 273.36, ALogP 2.71, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CCCNC(=O)c1cnc(CN)c2cc(OC)c(OC)cc12.Cl
InChIKey: ZUZPPXKUYAALEB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of Dipeptidylpeptidase IV from Caco-2 (human colon carcinoma) cells.
Measurement: IC50 = 51400 nM (pChEMBL 4.289999961853027)
Descriptors: MW 303.36, ALogP 1.85, HBA 5, HBD 2, PSA 86.47, QED 0.85
Compound (SMILES): CCCN(CCC)[C@@H]1C[C@H]1c1cc(F)ccc1OC.Cl
InChIKey: YKPQGGAZZZYERD-NQQJLSKUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]-8-OH-DPAT as radioligand; range=39-87
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 265.37, ALogP 3.81, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CCC/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12.Cl
InChIKey: AOTVKSBPZVCYKM-GOSREXKOSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: In vitro immunosuppression in stimulated T cells expressing Voltage-gated potassium channel subunit Kv1.3
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 310.83, ALogP 4.65, HBA 2, HBD 0, PSA 17.29, QED 0.67
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl
InChIKey: GHUUBYQTCDQWRA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Peroxisome proliferator activated receptor gamma agonistic activity in HepG2 cells.
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): Cl.c1cc2snnc2c2c1CCNC2
InChIKey: SQXYPUMWBWUIJU-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Binding affinity for phenylethanolamine N-methyl-transferase was determined.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 191.26, ALogP 1.34, HBA 4, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): CCN(CC)CCN(C)C(=O)c1cc(Cl)c(N)cc1O.Cl
InChIKey: DKYQFCOVRWDCMN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.8, ALogP 2.04, HBA 4, HBD 2, PSA 69.8, QED 0.79
Compound (SMILES): Cl.Clc1ccc2c(c1Cl)CNCC2
InChIKey: MPGYNUDLCXDURR-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity for phenylethanolamine N-methyl-transferase was determined.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 202.08, ALogP 2.64, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)C2C5.Cl
InChIKey: RBQWDCMVDQOGFO-KXUCVLAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the binding affinity towards Opioid receptor delta 1 in rat brain homogenates using [3H]DIDI as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.59, ALogP 4.79, HBA 4, HBD 2, PSA 57.72, QED 0.59
Compound (SMILES): CN1C2CCC1[C@@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)C(c1ccc(Cl)cc1)C2.Cl
InChIKey: NZCRQQCLZNUYRO-PXMMJQJFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter by using [3H]WIN-35428 as a radioligand
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 467.99, ALogP 6.99, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): CCCN1CCCC(C2CCCCC2C)C1.Cl
InChIKey: KZICMDMOOBIEJX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Affinity for Dopamine receptor D1 using [3H]SCH-23390 was carried out on bovine retinal membrane preparations
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 223.4, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCOC(=O)Nc1cnc(CN)c2cc(OC)c(OC)cc12.Cl
InChIKey: QOJUJTQJVJYIQH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of Dipeptidylpeptidase IV from Caco-2 (human colon carcinoma) cells.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 305.33, ALogP 2.28, HBA 6, HBD 2, PSA 95.7, QED 0.88
Compound (SMILES): Br.Oc1cc2c(cc1O)CC(N(CCBr)CCBr)CC2
InChIKey: KNMXJWAZJPFXKH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the absence of GTP
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 393.12, ALogP 3.05, HBA 3, HBD 2, PSA 43.7, QED 0.6
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCNC3=NCCCN3)C(=O)N3CCCCC3)cccc12.Cl
InChIKey: OMUTYKJSJYCHNY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against thrombin by Dixon method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 514.7, ALogP 2.28, HBA 7, HBD 3, PSA 106.14, QED 0.44
Compound (SMILES): Cl.O=C(OCCN1CCN(c2ccccc2)CC1)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: WMUQCJONUBGKRT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in guinea pig brain
Measurement: Ki = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 412.96, ALogP 4.52, HBA 4, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): CN(C(=O)Cc1cccc2occc12)[C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1.Cl
InChIKey: ZVVAINSYJGRDTR-JKWHCSCVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for Opioid receptor kappa 1 affinity, determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-enkephalin to suppress kappa binding.
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 396.53, ALogP 4, HBA 4, HBD 0, PSA 45.92, QED 0.78
Compound (SMILES): COc1ccc2c(c1)C1=C(CC2)CN(C)CC1.Cl
InChIKey: SZPNGOPXCXMLEF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 229.32, ALogP 2.73, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2cccc([N+](=O)[O-])c2)C1
InChIKey: BYTSJQKULCNAGK-OWVUFADGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibitory concentration required for antagonistic activity at Metabotropic glutamate receptor 2
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.28, ALogP 0.04, HBA 6, HBD 3, PSA 147, QED 0.51
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccc(C(=O)O)cc2)C1
InChIKey: JWOGQIPIWRFNLA-FMJMIDLFSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Effective concentration required for partial agonistic activity at Metabotropic glutamate receptor 2; Partial agonist
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 308.29, ALogP -0.17, HBA 5, HBD 4, PSA 141.16, QED 0.59
Compound (SMILES): Cl.O=C(OCCCN1CCC(c2ccccc2)CC1)C1(c2ccccc2)CCCC1
InChIKey: ARBPAJAPWIMTFJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in guinea pig brain
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 391.56, ALogP 5.31, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): Cl.O=C(OCCN1CCN(c2ccccc2)CC1)C1(c2ccc(I)cc2)CCCC1
InChIKey: ZILNZVWJGXQPFL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in guinea pig brain
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 504.41, ALogP 4.47, HBA 4, HBD 0, PSA 32.78, QED 0.43
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl
InChIKey: ZPMVNZLARAEGHB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 287.41, ALogP 4.7, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccccc2O)C1
InChIKey: LIMPMGWGIUKFMF-LLCUTAAJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Effective concentration required for agonistic activity at Metabotropic glutamate receptor 2
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 280.28, ALogP -0.17, HBA 5, HBD 4, PSA 124.09, QED 0.6
Compound (SMILES): Br.CCCN(CCBr)C1CCc2cc(O)c(O)cc2C1
InChIKey: IVETUFGOPFBRPP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the absence of GTP
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 328.25, ALogP 3.06, HBA 3, HBD 2, PSA 43.7, QED 0.64
Compound (SMILES): Cl.c1ccc(CCN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1
InChIKey: KULQBCSFFXSPTQ-LZAGWAHOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 291.44, ALogP 4.28, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccccc2Br)C1
InChIKey: HRSVONQECQRRLV-OWVUFADGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibitory concentration required for antagonistic activity at Metabotropic glutamate receptor 2
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 343.18, ALogP 0.89, HBA 4, HBD 3, PSA 103.86, QED 0.75
Compound (SMILES): Br.Br.CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)C(N)CCCCN)cc3)[nH]c2n(CCC)c1=S
InChIKey: MJBBNQVEBSLCHH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 572.74, ALogP 1.81, HBA 10, HBD 5, PSA 175.08, QED 0.13
Compound (SMILES): CCSC(=N)Nc1ccc(Oc2ccccc2)cc1.I
InChIKey: QXXWMUYPVPRHHR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 272.37, ALogP 4.58, HBA 3, HBD 2, PSA 45.11, QED 0.63
Compound (SMILES): Cl.c1csc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)c1
InChIKey: KNEVGFCREQQJQS-QVNYQEOOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 283.44, ALogP 4.3, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cl.O=C(OCCN1CCC(c2ccccc2)CC1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: RQQAHFSSIAWEPI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in guinea pig brain
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 422.53, ALogP 4.83, HBA 5, HBD 0, PSA 72.68, QED 0.36
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN3CCN=C3N)C(=O)N3CCCCC3)cccc12.Cl
InChIKey: ABSNFIKNUOVYQG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against thrombin by Dixon method
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 500.67, ALogP 1.98, HBA 7, HBD 2, PSA 111.34, QED 0.54
Compound (SMILES): Cl.NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12
InChIKey: GIXNUIGWOBRQOZ-SABPIPGLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 536.64, ALogP 2.46, HBA 4, HBD 6, PSA 158.89, QED 0.15
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(O)c2[C@H]1C.Cl
InChIKey: VEIZGNXHIQVBNX-NQQJLSKUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.
Measurement: Ki = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 261.41, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cl.O=C(OCCN1CCN(c2ccccc2)CC1)C1(c2ccccc2)CCCC1
InChIKey: XCXUQQPWWBLTSC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in guinea pig brain
Measurement: Ki = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 378.52, ALogP 3.86, HBA 4, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): Cl.Cl.O=C(C1CSC(c2cccnc2)N1)n1ccc2ccc(Cl)cc21
InChIKey: RXAYGUCLAPAFQT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 343.84, ALogP 3.73, HBA 5, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Br.CCCN(CCCl)C1CCc2cc(O)c(O)cc2C1
InChIKey: ZPRMYGJCABNRLX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the absence of GTP
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 283.8, ALogP 2.91, HBA 3, HBD 2, PSA 43.7, QED 0.65
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(C(C(=O)O)c2ccccc2)C1
InChIKey: FMDWFRCTYAUEII-XIQBYQNJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibitory concentration required for antagonistic activity at Metabotropic glutamate receptor 2
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 308.29, ALogP -0.25, HBA 5, HBD 4, PSA 141.16, QED 0.58
Compound (SMILES): CNCCOc1ccc2c(c1)N=C(N)[C@@H]1CCC[C@H]21.Cl.Cl
InChIKey: ZGTGJTAHZNBYIP-IZUPTLQPSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against recombinant human (neuronal nitric oxide synthase) n-NOS
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 259.35, ALogP 2.17, HBA 4, HBD 2, PSA 59.64, QED 0.81
Compound (SMILES): Cl.O=C(OCCCCCCN1CCC(c2ccccc2)CC1)C1(c2ccccc2)CCCC1
InChIKey: TYMCCPMQMQLWNH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in guinea pig brain
Measurement: Ki = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 433.64, ALogP 6.48, HBA 3, HBD 0, PSA 29.54, QED 0.32
Compound (SMILES): C#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl
InChIKey: BBAZDLONIUABKI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.18, ALogP 3.33, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CCSC(=N)Nc1ccc(C2CCCCC2)cc1.I
InChIKey: KSTSEWMWKZWRJB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.42, ALogP 4.83, HBA 2, HBD 2, PSA 35.88, QED 0.6
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCNC3=NCCN3)C(=O)N3CCCCC3)cccc12.Cl
InChIKey: IEQNPVAQMAIHRZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against thrombin by Dixon method
Measurement: Ki = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 500.67, ALogP 1.89, HBA 7, HBD 3, PSA 106.14, QED 0.45
Compound (SMILES): CN(C(=O)Cc1cccc2occc12)[C@@H]1CCCC[C@H]1N1CCC(COC(=O)CCCC(=O)OCC2CCN([C@H]3CCCC[C@@H]3N(C)C(=O)Cc3cccc4occc34)C2)C1.Cl.Cl
InChIKey: DKVDIKPWFXJOOZ-BLCHAVQKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid receptor kappa was determined
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 837.07, ALogP 7.4, HBA 10, HBD 0, PSA 125.98, QED 0.11
Compound (SMILES): Cl.Clc1ccccc1CN1CCc2sccc2C1
InChIKey: MTKNGOHFNXIVOS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C(=O)Cc1ccc2ccsc2c1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: JHWRJBSNKPNALP-STYNFMPRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid receptor kappa was determined
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 356.54, ALogP 4.31, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Cl.O=S(=O)(NCCN1CCCCC1)c1ccc2nc(O)c3ccccc3c2c1
InChIKey: FOGKELUZUGGOLS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.49, ALogP 2.86, HBA 5, HBD 2, PSA 82.53, QED 0.66
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1.Cl
InChIKey: YOXVVCKOBDABAZ-SJDTYFKWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 605.52, ALogP 5.92, HBA 5, HBD 1, PSA 91.84, QED 0.24
Compound (SMILES): CN1C2CCC1[C@@H](COC(c1ccccc1)c1ccccc1)C(c1ccc(Cl)cc1)C2.Cl
InChIKey: SJBRVEJXPOIOEW-PXMMJQJFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter by using [3H]WIN-35428 as a radioligand
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 432.01, ALogP 6.71, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): CNC1CC(c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21.Cl
InChIKey: KIYIJTYZUSJMJU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 325.76, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCC[C@H]1N1CCCC1.Cl
InChIKey: SASOEMBQWATCQV-JAXOOIEVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid receptor kappa was determined
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 342.51, ALogP 3.92, HBA 3, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): C1CCC(/N=C(\NC23CC4CC(CC(C4)C2)C3)N2CCOCC2)CC1.Cl
InChIKey: FZALCKUJYZCDOX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 345.53, ALogP 3.57, HBA 2, HBD 1, PSA 36.86, QED 0.61
Compound (SMILES): Cl.OCCCCCCc1cccc2cncn12
InChIKey: KNNAAYSJGQJFET-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane A2 synthetase from human platelets.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 218.3, ALogP 2.43, HBA 3, HBD 1, PSA 37.53, QED 0.76
Compound (SMILES): CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCC(CO)C1.Cl
InChIKey: PZSLRIVMEUINTH-KHSUDJFRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid receptor kappa was determined
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 386.56, ALogP 3.53, HBA 4, HBD 1, PSA 43.78, QED 0.85
Compound (SMILES): Cc1cc(-n2ccnn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1.Cl
InChIKey: NDCDZTGIEHKONY-GYVLLFFHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 nM) as a radioligand in guinea pig ileum membrane preparation
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 672.57, ALogP 5.5, HBA 8, HBD 1, PSA 122.55, QED 0.19
Compound (SMILES): Cc1ccc(C2CC3CCC([C@H]2COC(c2ccccc2)c2ccc(Cl)cc2)N3C)cc1.Cl
InChIKey: IGOCRUQJMKYUIC-ZIGFRBMVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter by using [3H]WIN-35428 as a radioligand
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.03, ALogP 7.02, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): CNC1CC(c2ccc(Cl)cc2)c2ccccc21.Cl
InChIKey: XWNSPPJUPOSXFD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 257.76, ALogP 4.14, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN1C2CCC1C(CCCOC(c1ccccc1)c1ccccc1)C(c1ccccc1)C2.Cl
InChIKey: DWZOGCDPCSNLFK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter by using [3H]WIN-35428 as a radioligand
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 425.62, ALogP 6.84, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): Cc1ccc(C2CC3CCC([C@H]2COC(c2ccc(F)cc2)c2ccc(F)cc2)N3C)cc1.Cl
InChIKey: WVHMENBXNXCZAT-NXAZAZMDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter by using [3H]WIN-35428 as a radioligand
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 447.57, ALogP 6.65, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): CN(C(=O)Cc1cccc2occc12)[C@@H]1CCCC[C@H]1N1CCC(COC(=O)CCC(=O)OCC2CCN([C@H]3CCCC[C@@H]3N(C)C(=O)Cc3cccc4occc34)C2)C1.Cl.Cl
InChIKey: NKYYNQJESUBTHP-VPZXBRODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid receptor kappa was determined
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 823.04, ALogP 7.01, HBA 10, HBD 0, PSA 125.98, QED 0.12
Compound (SMILES): CCSC(=N)Nc1ccc(OCc2ccccc2)cc1.I
InChIKey: RENHHXGRTGERAL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 286.4, ALogP 4.37, HBA 3, HBD 2, PSA 45.11, QED 0.63
Compound (SMILES): CCCN1CCCC(c2ccc(C)c(C)c2)C1.Cl
InChIKey: FYCADJCOSUMNIA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Affinity for Dopamine receptor D1 using [3H]SCH-23390 was carried out on bovine retinal membrane preparations
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CN1C2CCC1C(CCCOC(c1ccc(F)cc1)c1ccc(F)cc1)C(c1ccccc1)C2.Cl
InChIKey: LWUSOIDRPPGDAJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter by using [3H]WIN-35428 as a radioligand
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 461.6, ALogP 7.12, HBA 2, HBD 0, PSA 12.47, QED 0.33
Compound (SMILES): Br.NCCCS(=O)(=O)N(O)CC(=O)O
InChIKey: XIEUGSDMFBJKCV-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Binding affinity against Gamma-aminobutyric acid type B receptor in rat brain synaptosomes after 30 minutes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 212.23, ALogP -1.56, HBA 5, HBD 3, PSA 120.93, QED 0.46
Compound (SMILES): CN(C)C1CC(c2ccccc2)c2ccccc21.Cl
InChIKey: XLFKPSXGNJGVCH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 237.35, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cl.O=C(OCCN1CCC(c2ccccc2)CC1)C1(c2ccc(I)cc2)CCCC1
InChIKey: RBCQHVXRKSYKML-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in guinea pig brain
Measurement: Ki = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 503.42, ALogP 5.53, HBA 3, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): COCCN(CCNC(=O)c1cc2cc(S(N)(=O)=O)sc2s1)CCOC.Cl
InChIKey: BRHNZUSTZRVVOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 421.57, ALogP 0.93, HBA 8, HBD 2, PSA 110.96, QED 0.56
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21.Cl
InChIKey: YSBSWMCGYNESAQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CC(C)CNCc1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIKey: VYIQRSJYDUWELD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 304.46, ALogP 2.36, HBA 5, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): CN(C)CCNC(=O)c1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIKey: YNDAVZRWTFBJLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 333.46, ALogP 0.9, HBA 6, HBD 2, PSA 92.5, QED 0.85
Compound (SMILES): CN(CCCl)C1CCc2cc(O)ccc2C1.Cl
InChIKey: CKWQZPMKKSSTHG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the absence of GTP
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 239.75, ALogP 2.42, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): Br.CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NC(=O)CCCCCN)c1ccccc1
InChIKey: PAWBWEZPURMGQC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.64, ALogP 5.43, HBA 3, HBD 4, PSA 96.25, QED 0.32
Compound (SMILES): CSC(=N)Nc1ccc(C(F)(F)F)cc1.I
InChIKey: BITOGQWPPSYPMW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 234.25, ALogP 3.42, HBA 2, HBD 2, PSA 35.88, QED 0.58
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl
InChIKey: RGPDIGOSVORSAK-STHHAXOLSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 327.38, ALogP 1.3, HBA 5, HBD 2, PSA 70, QED 0.8
Compound (SMILES): COCCNCc1cc2sc(S(N)(=O)=O)cc2s1.Cl
InChIKey: BDPPLMWJCNCMJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 306.43, ALogP 1.35, HBA 6, HBD 2, PSA 81.42, QED 0.79
Compound (SMILES): CS(=O)(=O)CCNCc1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIKey: SVAOHNVNOCIIGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: The compound was tested for in vitro inhibitory activity against human Carbonic anhydrase II
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 354.5, ALogP 0.74, HBA 7, HBD 2, PSA 106.33, QED 0.74
Compound (SMILES): CC(C)(C)NCc1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIKey: DJXVXMKCVCJAGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: The compound was tested for in vitro inhibitory activity against human carbonic anhydrase II. 
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 304.46, ALogP 2.5, HBA 5, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): Cl.Clc1ccc(C2CC(N3CCCC3)c3ccccc32)cc1Cl
InChIKey: WGUZDFUTQJHFKF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 332.27, ALogP 5.67, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccccc2C#Cc2ccccc2)C1
InChIKey: PDJFFKUOAYMGNS-OSBWNOESSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibitory concentration required for antagonistic activity at Metabotropic glutamate receptor 2; Maximum inhibition reached only 50%
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 364.4, ALogP 1.53, HBA 4, HBD 3, PSA 103.86, QED 0.71
Compound (SMILES): Cl.O=C(O)CCNC(=O)c1cc2n(n1)CCN(CCC1CCNCC1)C2=O
InChIKey: OZHPLAIYBVMCKQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of L-736,622 from purified resting Fibrinogen Receptor
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 363.42, ALogP -0.07, HBA 6, HBD 3, PSA 116.56, QED 0.62
Compound (SMILES): Cl.NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2s1
InChIKey: DGBJPAGHKGFLKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 318.45, ALogP 1.44, HBA 6, HBD 1, PSA 72.63, QED 0.93
Compound (SMILES): Br.COc1ccc2c(c1)[C@]1(CCN(C)CC(=O)OC(C)(C)C)CCCC[C@@H]1C=C2
InChIKey: SCNPBEAKIPDKGP-FWUDBZNBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma receptor type 1
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 385.55, ALogP 4.81, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): CCSC(=N)Nc1cccc(OC)c1.I
InChIKey: UCVSFCQVQGCGJK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 210.3, ALogP 2.79, HBA 3, HBD 2, PSA 45.11, QED 0.6
Compound (SMILES): C[S+]([O-])CCNCc1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIKey: QGNUGHCZGTXWIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 338.5, ALogP 1.08, HBA 6, HBD 2, PSA 95.25, QED 0.61
Compound (SMILES): CC(C)SC(=N)Nc1ccc(C(F)(F)F)cc1.Cl
InChIKey: AWPPXAMUKUENAZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 262.3, ALogP 4.19, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): Cl.O=C(OCCCN1CCC(c2ccccc2)CC1)C1(c2ccc(I)cc2)CCCC1
InChIKey: LLGIVEXSOOMEKG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in guinea pig brain
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 517.45, ALogP 5.92, HBA 3, HBD 0, PSA 29.54, QED 0.26
Compound (SMILES): Cl.Cl.Cl.Nc1ccc(CN2C[C@@](N)(C(=O)O)C[C@@H]2C(=O)O)cc1
InChIKey: BQCCRVRRRXVALT-PQZIMGEPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Effective concentration required for partial agonistic activity at Metabotropic glutamate receptor 2; Partial agonist
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 279.3, ALogP -0.29, HBA 5, HBD 4, PSA 129.88, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3[nH]cnc3C[C@@H]2C(=O)NO)cc1.Cl
InChIKey: BBMGCFPHSKQSMM-BTQNPOSSSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.37, ALogP 0.04, HBA 6, HBD 3, PSA 124.62, QED 0.53
Compound (SMILES): CCSC(=N)Nc1ccccc1Cl.Cl
InChIKey: WBMQXLJFUAOIPC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 214.72, ALogP 3.44, HBA 2, HBD 2, PSA 35.88, QED 0.58
Compound (SMILES): CCCSC(=N)Nc1ccc(C(F)(F)F)cc1.Cl
InChIKey: LRTFDZZGUQZGCJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 262.3, ALogP 4.2, HBA 2, HBD 2, PSA 35.88, QED 0.63
Compound (SMILES): CSC(=N)Nc1ccc(Cl)cc1.I
InChIKey: IAMICGGSPZGNBW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.69, ALogP 3.05, HBA 2, HBD 2, PSA 35.88, QED 0.54
Compound (SMILES): Cl.N=C(N)c1ccc(C2=NOC(CC(=O)N[C@H](CC(=O)O)Cc3ccccc3)C2)cc1
InChIKey: QXRLQSQGAWEDDD-OQICONIUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.46, ALogP 2.06, HBA 5, HBD 4, PSA 137.86, QED 0.37
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCN(Cc1cccc(Cl)c1)CC2
InChIKey: SJJFRBYAVFWAFG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 353.85, ALogP 4.32, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): Cl.c1ccc2c(c1)CCCC1CN(C3CCCCC3)CCC21
InChIKey: GUAFZOCZKNTSRT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 283.46, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(Br)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIKey: LBRGRCSDDKLJON-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 616.47, ALogP 5.78, HBA 9, HBD 1, PSA 114.9, QED 0.17
Compound (SMILES): Cl.N=C(Nc1ccc(CCN)cc1)c1cccs1
InChIKey: VJWIQACOZCECMN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory concentration tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 245.35, ALogP 2.69, HBA 3, HBD 3, PSA 61.9, QED 0.57
Compound (SMILES): CN(C)CCSC1c2ccccc2COc2ccc(C(=O)O)cc21.Cl
InChIKey: CVISAEOVOWVSAF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity for histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand at 0.1 uM
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 343.45, ALogP 3.66, HBA 4, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21.Cl
InChIKey: HVRLZEKDTUEKQH-NOILCQHBSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity for histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand at 0.1 uM
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 337.42, ALogP 3.59, HBA 3, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): Cl.c1ccc(CCN2CCC3=C(CCc4ccccc43)C2)cc1
InChIKey: AQHLQYJLLBUDRR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 289.42, ALogP 4.33, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): Cl.N/C(=N/c1ccc(N)cc1)c1cccs1
InChIKey: XYTCGTJTAXXITA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory concentration tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 217.3, ALogP 2.37, HBA 3, HBD 2, PSA 64.4, QED 0.46
Compound (SMILES): Cl.c1ccc(CCCN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1
InChIKey: YZCJTNYGVWRWKG-IKGOIYPNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 305.46, ALogP 4.67, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN1CCC2(CC1)OC(c1ccccc1)=CC2=O.Cl
InChIKey: OUKKAHIPUGDADZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 243.31, ALogP 2.09, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cl.Cl.O=C(C1CSC(c2cccnc2)N1)n1ccc2c(Cl)cccc21
InChIKey: VMVKFCVDIJEGHX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 343.84, ALogP 3.73, HBA 5, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CC(C)c1ccc2c(c1)CC[C@H]1C(C)(CN)CCC[C@]21C.Cl
InChIKey: CVPQLGCAWUAYPF-CFFPNULVSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Tested for its inhibitory activity against Phospholipase A2 (PLA2)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 285.48, ALogP 4.78, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): CN1CCC2(CC1)CC(=O)C(c1ccccc1)=CO2.Cl
InChIKey: QPJFEVDYPNWRFV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H]-(+)-SKF- 10,047
Measurement: Ki = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 257.33, ALogP 2.48, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1cccc(N)c1.Cl
InChIKey: USRVKZGOWLKJCR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 520.54, ALogP 4.07, HBA 10, HBD 1, PSA 120.47, QED 0.27
Compound (SMILES): CN(C)CCn1cc(C(=O)N2C[C@H](O)CC2C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21.Cl
InChIKey: TYGHSXQCEYLLOJ-GPQLRDTHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 595.74, ALogP 3.16, HBA 6, HBD 2, PSA 98.12, QED 0.28
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCOC=C(c2ccccc2)c2ccccc2)C1
InChIKey: KLBQMBYKXVXBLN-VEIFNGETSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 351.45, ALogP 3.89, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): CC1CCN(C[C@H](C)COc2ccc(Cl)cc2)CC1.Cl
InChIKey: AAVHACDKTJXPCF-UQKRIMTDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum
Measurement: Ki = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 281.83, ALogP 4.09, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): C#CCN1CCC2(CC1)OC=C(c1ccccc1)C2=O.Cl
InChIKey: LBFUPSRQZSOCIF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.33, ALogP 2.09, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCCN(Cc1ccccc1)C2
InChIKey: PKDJBCIYQXGBTC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 319.4, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CN(C2)CC31.Cl
InChIKey: DHGXYMAJZPNYQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity against serotonin 5-HT4 receptor in rat tunica muscularis mucosae assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 321.81, ALogP 1.61, HBA 4, HBD 2, PSA 67.59, QED 0.83